The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3F)C(=O)N(C[C@H]1OC)C)C)CC4=CC=CC=C4F</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3F)C(=O)N(C[C@H]1OC)C)C)CC4=CC=CC=C4F</smiles> is 1-(2-fluorophenyl)-3-[(4R,7R,8S)-5-[(2-fluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O[C@@H]3[C@H](O[C@H]([C@@H]3O)N4C=CC(=NC4=O)N)COP(=O)(O)O[C@@H]5[C@H](O[C@H]([C@@H]5O)N6C=CC(=NC6=O)N)COP(=O)(O)O[C@@H]7[C@H](O[C@H]([C@@H]7O)N8C=CC(=NC8=O)N)COP(=O)(O)O[C@@H]9[C@H](O[C@H]([C@@H]9O)N1C=NC2=C(N=CN=C21)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C1N=C(NC2=O)N)CO)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=CC(=O)NC1=O)O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)O)O)O</smiles> is an RNA fragment comprised of two guanosine, one adenosine, one uridine and four cytidine residues connected by 3'->5' phosphodiester linkages in the sequence G-A-C-C-C-C-U-G. It has a role as an epitope.


The molecule <smiles>COc1cc(CN)ccc1O</smiles> <smiles>COc1cc(CN)ccc1O</smiles> is vanillylamine. Its functional parent is vanillyl alcohol . It is also related to or classified as aralkylamino compound .


The molecule <smiles>CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](O[C@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C(O)=O)[C@@H](OP(O)(O)=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC)OP(O)(O)=O</smiles> <smiles>CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](O[C@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C(O)=O)[C@@H](OP(O)(O)=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC)OP(O)(O)=O</smiles> is lipid IVA glycosylated with a single 3-deoxy-D-manno-octulosonic acid (KDO) residue. It has the role of Escherichia coli metabolite . It is a conjugate acid of (KDO)-lipid IVA(5-) . It is also related to or classified as lipid As .


The molecule <smiles>CC1(C)Oc2c(ccc(O)c2C=C1)C1COc2cc(O)ccc2C1=O</smiles> <smiles>CC1(C)Oc2c(ccc(O)c2C=C1)C1COc2cc(O)ccc2C1=O</smiles> is A hydroxyisoflavanone  that is 2,3-dihydro-2'H,4H-3,8'-bichromen-4-one substituted by hydroxy groups at positions 5' and 7 and geminal methyl groups at position 2'. Isolated from the roots of Erythrina lysistemon, it exhibits anti-HIV activity. It has the role of metabolite . It has the role of anti-HIV agent . It is also related to or classified as polyphenol , hydroxyisoflavanone .


The molecule <smiles>C(C(=O)[O-])C(=O)[O-]</smiles> is a dicarboxylic acid dianion obtained by the deprotonation of the carboxy groups of malonic acid. It has a role as a human metabolite and a mitochondrial respiratory-chain inhibitor. It is a conjugate base of a malonate(1-).


The molecule <smiles>COc1cc(CCc2ccc(O)c(O)c2)cc(O)c1O</smiles> <smiles>COc1cc(CCc2ccc(O)c(O)c2)cc(O)c1O</smiles> is A diphenylethane that is 1,2-dihydrostilbene substituted by hydroxy groups at positions 3, 3', 4 and 4' and a methoxy group at position 5. It is isolated from the stems of Dendrobium candidum and exhibits antioxidant activity. It has the role of metabolite . It has the role of radical scavenger . It is also related to or classified as catechols  . It is also related to or classified as diphenylethane , methoxybenzenes .


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CCC3)C(=O)N(C[C@H]1OC)C)C)C</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CCC3)C(=O)N(C[C@H]1OC)C)C)C</smiles> is N-[(4S,7R,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1=CC=CC=C1N</smiles> is an aminotoluene in which the amino substituent is ortho to the methyl group. It has a role as a carcinogenic agent.


The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)CC3=CC=CC=C3)C</smiles> <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)CC3=CC=CC=C3)C</smiles> is N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(phenylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCO[C@@H](Cc1ccc(O)cc1)c1cc(O)c(O)c(OC)c1</smiles> <smiles>CCO[C@@H](Cc1ccc(O)cc1)c1cc(O)c(O)c(OC)c1</smiles> is A diphenylethane that is 1,2-dihydrostilbene substituted by hydroxy groups at positions 3, 4 and 4', a methoxy group at position 5 and an ethoxy group at alpha-position (the S stereoisomer). It is isolated from the stems of Dendrobium candidum and exhibits antioxidant activity. It has the role of metabolite . It has the role of radical scavenger . It is also related to or classified as catechols  . It is also related to or classified as diphenylethane , methoxybenzenes .


The molecule <smiles>C1[C@@]2([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@H]3[C@@H]([C@H](O[C@]3(O1)CO)CO)O</smiles> is a sugar dianhydride obtained by the condensation of two units of beta-D-fructofuranose. It has a role as a metabolite. It derives from a beta-D-fructofuranose.


The molecule <smiles>CO[C@@H](Cc1ccc(O)cc1)c1cc(O)c(O)c(OC)c1</smiles> <smiles>CO[C@@H](Cc1ccc(O)cc1)c1cc(O)c(O)c(OC)c1</smiles> is A diphenylethane that is 1,2-dihydrostilbene substituted by hydroxy groups at positions 3, 4 and 4' and methoxy groups at C-5 and alpha-position respectively (the S stereoisomer). It is isolated from the stems of Dendrobium candidum and exhibits antioxidant activity. It has the role of metabolite . It has the role of radical scavenger . It is also related to or classified as catechols  . It is also related to or classified as diphenylethane , methoxybenzenes .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3Cl)C(=O)N(C[C@H]1OC)C)C)C</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3Cl)C(=O)N(C[C@H]1OC)C)C)C</smiles> is 1-(2-chlorophenyl)-3-[(4R,7R,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H]1C[C@@H]2CC[C@H]3C(=C)C[C@@H](O3)CC[C@]45C[C@@H]6[C@H](O4)[C@H]7[C@@H](O6)[C@@H](O5)[C@@H]8[C@@H](O7)CC[C@@H](O8)CC(=O)C[C@H]9[C@H](C[C@H](C1=C)O2)O[C@@H]([C@@H]9OC)C[C@@H](CN)O</smiles> is a fully synthetic macrocyclic ketone analogue of marine sponge natural products. Inhibits growth phase of microtubules via tubulin-based antimitotic mechanism, which leads to G2/M cell-cycle block, disruption of mitotic spindles, and, ultimately, apoptotic cell death after prolonged mitotic blockage It has a role as an antineoplastic agent and a microtubule-destabilising agent. It is a macrocycle, a polyether, a polycyclic ether, a cyclic ketone, a primary amino compound and a cyclic ketal. It is a conjugate base of an eribulin(1+).


The molecule <smiles>[H][C@@]1(C[C@]([H])(c2c(O)cc3oc4c(O)c(O)ccc4c(=O)c3c2O)C(C)(C)C1)C(C)=C</smiles> <smiles>[H][C@@]1(C[C@]([H])(c2c(O)cc3oc4c(O)c(O)ccc4c(=O)c3c2O)C(C)(C)C1)C(C)=C</smiles> is A member of the class of xanthones consisting of paxanthonin in which the methoxy group at position 5 is replaced by a hydroxy group. Isolated from the roots of Hypericum roeperianum and leaves of Hypericum styphelioides, it exhibits antioxidant and antifungal activities. It has the role of antioxidant . It has the role of metabolite . It has the role of antifungal agent . Its functional parent is paxanthonin . It is also related to or classified as polyphenol , xanthones .


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CCC3)C(=O)N(C[C@H]1OC)C)C)CC4=CC=NC=C4</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CCC3)C(=O)N(C[C@H]1OC)C)C)CC4=CC=NC=C4</smiles> is N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-4-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@]12CC[C@@H]([C@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5=O)(C)C)C)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O</smiles> is a saponin that is the 3-O-beta-glucuronide of soyasapogenol E. It is a beta-D-glucosiduronic acid and a triterpenoid saponin. It derives from a soyasapogenol E. It is a conjugate acid of a soyasapogenol E 3-O-beta-glucuronate.


The molecule <smiles>O([C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C2=CC(=C(C=3C4=C(C(=O)C5=C(C=CC=C5C4=O)O)C(=CC3C)O)C(=C2C(=O)C)O)O</smiles> <smiles>O([C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C2=CC(=C(C=3C4=C(C(=O)C5=C(C=CC=C5C4=O)O)C(=CC3C)O)C(=C2C(=O)C)O)O</smiles> is an anthraquinone that is  knipholone in which the O-methyl group is replaced by a beta-D-glucopyranosyl group. It is isolated from the roots of Bulbine frutescens and exhibits trypanocidal and antiplasmodial activities. It has the role of metabolite . It has the role of trypanocidal drug . It has the role of antiplasmodial drug . Its functional parent is knipholone . It is also related to or classified as beta-D-glucoside  .  It is also related to or classified as dihydroxyanthraquinone  . It is also related to or classified as polyphenol , methyl ketone , aromatic ketone .


The molecule <smiles>CCCCCC/C=C\\CCCCCCC(C(=O)O)O</smiles> is a 2-hydroxy fatty acid that is (9Z)-hexadecenoic acid which is substituted by a hydroxy group at position 2. It is a 2-hydroxy fatty acid, a long-chain fatty acid and a hydroxy monounsaturated fatty acid. It derives from a palmitoleic acid. It is a conjugate acid of a 2-hydroxypalmitoleate.


The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)C)C</smiles> <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)C)C</smiles> is N-[(4R,7S,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CN(C)c1ccc2C=c3cc4CCC[N+](CCCC(O)=O)=c4cc3C(C)(C)c2c1</smiles> <smiles>CN(C)c1ccc2C=c3cc4CCC[N+](CCCC(O)=O)=c4cc3C(C)(C)c2c1</smiles> is the cationic form of a fluorescent dye derived from a tetrahydronaphtho[2,3-g]quinoline. It has the role of fluorochrome . It is also related to or classified as organic cation , organic heterotetracyclic compound .


The molecule <smiles>[H][C@]1(C[C@]2([H])NCCc3cc(O)c(O)cc23)C[C@]2([H])N(CCc3cc(OC)c(OC)cc23)C[C@@H]1CC</smiles> <smiles>[H][C@]1(C[C@]2([H])NCCc3cc(O)c(O)cc23)C[C@]2([H])N(CCc3cc(OC)c(OC)cc23)C[C@@H]1CC</smiles> is A pyridoisoquinoline consisting of (1'beta)-emetan substituted by hydroxy groups at positions 6' and 7' and methoxy groups at positions 10 and 11. It is isolated from Psychotria klugii and exhibits antileishmanial activity. It has the role of metabolite . It has the role of antileishmanial agent . It is also related to or classified as isoquinoline alkaloid , isoquinolines , polyphenol , aromatic ether , pyridoisoquinoline .


The molecule <smiles>OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> is beta-D-fructofuranosyl alpha-D-mannopyranoside 6(F)-phosphate. Its functional parent is beta-D-fructofuranosyl alpha-D-mannopyranoside . It is a conjugate acid of beta-D-fructofuranosyl alpha-D-mannopyranoside 6(F)-phosphate(2-) . It is also related to or classified as disaccharide phosphate .


The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O)O[C@H]5C[C@@H](O[C@@H]5COP(=O)(O)O[C@H]6C[C@@H](O[C@@H]6CO)N7C=NC8=C7N=C(NC8=O)N)N9C=CC(=NC9=O)N)N1C=NC2=C(N=CN=C21)N)O</smiles> is a single-stranded DNA oligonucleotide comprised of one deoxycytidine, one deoxyadenosine and two deoxyguanosine residues connected by 3'->5' phosphodiester linkages in the sequence GCAG.


The molecule <smiles>O1[C@@H]([C@H](O)[C@H](O)[C@@H](NC(=O)C)C1O)CO[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2NC(=O)C)CO</smiles> <smiles>O1[C@@H]([C@H](O)[C@H](O)[C@@H](NC(=O)C)C1O)CO[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2NC(=O)C)CO</smiles> is an amino disaccharide consisting of N-acetyl-D-galactosamine having a N-acetyl-beta-D-glucosaminyl residue attached at the 6-position. It is also related to or classified as amino disaccharide .


The molecule <smiles>CN(C)c1ccc2C=c3cc4C(C)=CC(C)(C)[N+](CCCC(O)=O)=c4cc3C(C)(C)c2c1</smiles> <smiles>CN(C)c1ccc2C=c3cc4C(C)=CC(C)(C)[N+](CCCC(O)=O)=c4cc3C(C)(C)c2c1</smiles> is the cationic form of a fluorescent dye derived from a tetrahydronaphtho[2,3-g]quinoline. It has the role of fluorochrome . It is also related to or classified as organic cation , organic heterotetracyclic compound .


The molecule <smiles>CN1CCCCC1c1c(O)cc(O)c2c1oc(cc2=O)-c1ccccc1</smiles> <smiles>CN1CCCCC1c1c(O)cc(O)c2c1oc(cc2=O)-c1ccccc1</smiles> is A piperidine alkaloid that consists of 5,7-dihydroxyflavone attached to a 1-methylpiperindin-2-yl moiety at position 8. It is a flavonoid alkaloid isolated from Buchenavia capitata, and has been shown to exhibit anti-HIV activity. It has the role of metabolite . It has the role of anti-HIV agent . It is also related to or classified as piperidine alkaloid , dihydroxyflavone .


The molecule <smiles>C1=CC=2N(C=C(C2C=C1NC(OC3CCCC3)=O)CC4=CC=C(C(NS(C5=CC=CC=C5C)(=O)=O)=O)C=C4OC)C</smiles> <smiles>C1=CC=2N(C=C(C2C=C1NC(OC3CCCC3)=O)CC4=CC=C(C(NS(C5=CC=CC=C5C)(=O)=O)=O)C=C4OC)C</smiles> is zafirlukast. It has the role of leukotriene antagonist . It has the role of anti-asthmatic agent .   It is also related to or classified as N-sulfonylcarboxamide  . It is also related to or classified as carbamate ester , indoles .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC([C@@H]([C@H]2O)N)O)CO)COP(=O)(O)O)O)O</smiles> is a disaccharide phosphate that is N'-monoacetylchitobiose substituted at position 6' by a phospho group. It is an amino disaccharide and a disaccharide phosphate. It derives from a beta-D-glucosaminyl-(1->4)-D-glucosamine. It is a conjugate acid of a N'-monoacetylchitobiose-6'-phosphate(1-).


The molecule <smiles>[H][C@@]12CO[C@@H](c3ccc(O)c(OC)c3)[C@]1([H])CO[C@H]2c1ccc(O)cc1</smiles> <smiles>[H][C@@]12CO[C@@H](c3ccc(O)c(OC)c3)[C@]1([H])CO[C@H]2c1ccc(O)cc1</smiles> is A lignane that is the demethoxy derivative of (-)-pinoresinol. Isolated from Balanophora abbreviata, it exhibits inhibitory activity against nitric oxide synthase. It has the role of EC 1.14.13.39 (nitric oxide synthase) inhibitor . It has the role of plant metabolite . Its functional parent is (-)-pinoresinol . It is also related to or classified as lignan  . It is also related to or classified as polyphenol , aromatic ether , furofuran .


The molecule <smiles>C[C@H]1CN[C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)C4=CC=CC=C4)C(=O)N(C[C@@H]1OC)C)C</smiles> <smiles>C[C@H]1CN[C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)C4=CC=CC=C4)C(=O)N(C[C@@H]1OC)C)C</smiles> is N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-phenylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CSC(=C1)C(=O)C2=C(N(C3=C2C=C(C=C3)Cl)C(=O)N)O</smiles> is a member of indoles, a member of ureas, a member of thiophenes and an organochlorine compound. It has a role as a non-steroidal anti-inflammatory drug and an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor.


The molecule <smiles>COc1cc(\C=C\C(=O)CC(=O)\C=C\c2ccc(O)cc2)ccc1O</smiles> <smiles>COc1cc(\C=C\C(=O)CC(=O)\C=C\c2ccc(O)cc2)ccc1O</smiles> is A beta-diketone that is curcumin in which one of the methoxy groups is replaced by hydrogen. It is found in Curcuma zedoaria and Etlingera elatior. It has the role of metabolite . It has the role of antineoplastic agent . It has the role of anti-inflammatory agent .  It is also related to or classified as enone  . It is also related to or classified as polyphenol , beta-diketone , diarylheptanoid .


The molecule <smiles>C1=CC(=CC(=C1)[N+](=O)[O-])/C=C/C(=O)O</smiles> is a C-nitro compound comprising trans-cinnamic acid having a nitro group at position 3 on the phenyl ring. It derives from a trans-cinnamic acid.


The molecule <smiles>[H][C@@]12C[C@]3([H])N(CC[C@]33C(=Nc4ccccc34)[C@H]1CO)C[C@H]2CC</smiles> <smiles>[H][C@@]12C[C@]3([H])N(CC[C@]33C(=Nc4ccccc34)[C@H]1CO)C[C@H]2CC</smiles> is an indole alkaloid that is the 1,2-dehydro derivative of geissoschizoline. Isolated from Geissospermum sericeum, it exhibits antiplasmodial activity. It has the role of metabolite . It has the role of antiplasmodial drug . It is also related to or classified as primary alcohol  . It is also related to or classified as organic heteropentacyclic compound , indole alkaloid .


The molecule <smiles>CCCC1=NN(C(=C1N)C(=O)N)C</smiles> is a multi-substituted pyrazolecarboxamide used in the industrial synthesis of sildenafil. It is a member of pyrazoles and a monocarboxylic acid amide.


The molecule <smiles>COc1cc(ccc1O)C1Oc2c(OC)cc(\C=C\COC(=O)c3ccccc3)cc2C1COC(=O)c1ccccc1</smiles> <smiles>COc1cc(ccc1O)C1Oc2c(OC)cc(\C=C\COC(=O)c3ccccc3)cc2C1COC(=O)c1ccccc1</smiles> is A lignan that is 2,3-dihydro-1-benzofuran substituted by a (benzoyloxy)methyl group at position 3, a 4-hydroxy-3-methoxyphenyl group at position 2, a methoxy group at position 7 and a 3-(benzoyloxy)prop-1-en-1-yl group at position 5. It is isolated as a racemate from Euterpe precatoria and exhibits antiplasmodial activity. It has the role of metabolite . It has the role of antiplasmodial drug . It is also related to or classified as lignan  . It is also related to or classified as phenols  . It is also related to or classified as aromatic ether , benzoate ester , 1-benzofurans .


The molecule <smiles>C[C@@H]1C[C@H]2[C@@H](CC3=CNC4=CC=CC2=C34)N(C1)C</smiles> is an alkaloid that is the 6,8beta-dimethyl derivative of ergoline. It is a conjugate base of a festuclavine(1+). It derives from a hydride of an ergoline.


The molecule <smiles>[H]C(=O)CCCNCCCN</smiles> <smiles>[H]C(=O)CCCNCCCN</smiles> is the N-(3-aminopropyl) derivative of 4-aminobutanal. It is also related to or classified as primary aliphatic amine  . It is also related to or classified as secondary aliphatic amine  . It is also related to or classified as alpha-CH2-containing aldehyde  .


The molecule <smiles>[H][C@]12CC=C3[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](OC)[C@@H]1OC(C)=O</smiles> <smiles>[H][C@]12CC=C3[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](OC)[C@@H]1OC(C)=O</smiles> is A cardenolide glycoside that is the 7,8-dehydroderivative of cerberin. Isolated from Cerbera manghas, it exhibits cytotoxic activity. It has the role of metabolite . It has the role of antineoplastic agent .  It is also related to or classified as acetate ester  . It is also related to or classified as cardenolide glycoside , monosaccharide derivative .


The molecule <smiles>C[C@@H](C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)OP(=O)(O)OC[C@H]([C@H]([C@H](CN1C2=C(C=CC(=C2)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C4N=C(NC5=O)N)O)O)C=C6C1=NC(=O)NC6=O)O)O)O</smiles> is 8-OH guanylated form of the deazaflavin coenzyme F420. It has a role as a coenzyme. It is a member of pyrimidoquinolines and a ribitol phosphate. It derives from a 7,8-didemethyl-8-hydroxy-5-deazariboflavin and a guanosine 5'-monophosphate.


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3CC3</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3CC3</smiles> is N-[(5R,6R,9S)-8-(cyclopropylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCN1C[C@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3=CC(=CC=C3)OC)OC[C@@H]1C)C)OC)C</smiles> <smiles>CCCN1C[C@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3=CC(=CC=C3)OC)OC[C@@H]1C)C)OC)C</smiles> is 3-methoxy-N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@@]1(CC[C@]2([H])[C@]1(C)CC=C1[C@@]3(C)CC[C@H](O)C[C@@]33OO[C@@]21C=C3)[C@H](C)\C=C\[C@H](C)C(C)=C</smiles> <smiles>[H][C@@]1(CC[C@]2([H])[C@]1(C)CC=C1[C@@]3(C)CC[C@H](O)C[C@@]33OO[C@@]21C=C3)[C@H](C)\C=C\[C@H](C)C(C)=C</smiles> is A 3beta-sterol having a 5alpha-ergostane skeleton with double bonds at C-6, C-9(11), C-22 and C-25 and a peroxy group between positions 5 and 8. An antineoplastic agent isolated from Okinawan sponge of the genus Axinyssa. It has the role of metabolite . It has the role of antineoplastic agent .  It is also related to or classified as 3beta-sterol  .  It is also related to or classified as secondary alcohol  . It is also related to or classified as organic peroxide , organic heterotetracyclic compound .


The molecule <smiles>S1N=C(C=C1NC(=O)NC2=CC3=C(N(C=C3)C)C=C2)C</smiles> <smiles>S1N=C(C=C1NC(=O)NC2=CC3=C(N(C=C3)C)C=C2)C</smiles> is A member of ther class of ureas that is urea in which a hydrogen attached to one of the nitrogens has been replaced by an N-methylindol-5-yl group, while a hydrogen attached to the other nitrogen has been replaced by a 3-methyl-1,2-thiazol-5-yl group. It is a potent and selective antagonist for the 5-hydroxytryptamine 2B (5-HT2B) receptor. It has the role of serotonergic antagonist . It has the role of receptor modulator . It is also related to or classified as indoles , ureas , 1,2-thiazoles .


The molecule <smiles>CCC(C)CC(C)CCCCCCCCC(=O)NC1C[C@H]([C@H](NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@@H](NC1=O)[C@@H](C)O)O)[C@@H]([C@H](C4=CC=C(C=C4)O)O)O)[C@@H](CCN)O)O)NCCN)O.CC(=O)O.CC(=O)O</smiles> is the diacetate salt of caspofungin. It is used for the treatment of invasive candidiasis, and of aspergillosis in patients who are refractory to, or intolerant of, other therapy. It has a role as an antiinfective agent. It is an acetate salt and an antibiotic antifungal drug. It contains a caspofungin.


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=NC=CN=C3)C(=O)N(C[C@H]1OC)C)C)CC4CC4</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=NC=CN=C3)C(=O)N(C[C@H]1OC)C)C)CC4CC4</smiles> is N-[(5S,6R,9R)-8-(cyclopropylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-pyrazinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COc1cc(O)c2c(c1)oc1ccc(OC)c(OC)c1c2=O</smiles> <smiles>COc1cc(O)c2c(c1)oc1ccc(OC)c(OC)c1c2=O</smiles> is A member of the class of  xanthones that is xanthone substituted by a hydroxy group at position 1 and methoxy groups at positions 1, 2 and 6. It has been isolated from Centaurium erythraea and Gentiana verna. It has the role of plant metabolite . It is also related to or classified as phenols  . It is also related to or classified as aromatic ether , xanthones .


The molecule <smiles>OC(=O)CCCCC1CCSS1</smiles> <smiles>OC(=O)CCCCC1CCSS1</smiles> is A heterocyclic thia fatty acid comprising pentanoic acid with a 1,2-dithiolan-3-yl group at the 5-position. It has the role of geroprotector . It has the role of fundamental metabolite . Its functional parent is octanoic acid . It is a conjugate acid of lipoate . It is also related to or classified as dithiolanes , heterocyclic fatty acid , thia fatty acid .


The molecule <smiles>CC(=O)OC1=CC=C(C=C1)/C=C/C(=O)O</smiles> is an acetate ester obtained by the formal condensation of the hydroxy group of trans-4-coumaric acid with acetic acid. It is a member of cinnamic acids and a member of phenyl acetates. It derives from a trans-4-coumaric acid.


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)C(=O)C4=NC=CN=C4</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)C(=O)C4=NC=CN=C4</smiles> is N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(2-pyrazinyl)methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COc1cc(C)c2c(oc(\C=C\C)cc2=O)c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>COc1cc(C)c2c(oc(\C=C\C)cc2=O)c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A member of the class of chromones that is chromone substituted by a methoxy group at position 7, a methyl group at position 5, a propenyl group at position 2 and a  beta-D-glucopyranosyl residue at position 8 via a C-glycosidic linkage. It has been isolated from Aloe vera. It has the role of EC 3.4.23.46 (memapsin 2) inhibitor . It has the role of plant metabolite . It is also related to or classified as C-glycosyl compound , chromones , aromatic ether .


The molecule <smiles>CC1(C=CC2=C(C(=C(C=C2O1)OC)C(=O)/C=C(/C3=CC=CC=C3)\\OC)OC)C</smiles> is a member of the class of chalcones that is chalcone substituted by methoxy groups at positions 2', 6' and 7 and a dimethylpyrano ring substituted across positions 3' and 4'. Isolated from Pongamia pinnata, it has been found to induce quinone reductase. It has a role as a metabolite. It is a member of chalcones and an enol ether.


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)CC4CCOCC4</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)CC4CCOCC4</smiles> is N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-8-(4-oxanylmethyl)-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@]12C\C=C\C\C(C)=C\[C@@]3(C)C=C([C@@H](CC)C[C@]33OC(=O)C(C(=O)[C@@]1(CC)[C@]1([H])CC[C@H](C)[C@]([H])(O[C@H]4C[C@H](O)[C@H](NC(=O)c5[nH]c(Cl)cc5Cl)[C@@H](C)O4)[C@@]1([H])C=C2)=C3O)C(O)=O</smiles> <smiles>[H][C@]12C\C=C\C\C(C)=C\[C@@]3(C)C=C([C@@H](CC)C[C@]33OC(=O)C(C(=O)[C@@]1(CC)[C@]1([H])CC[C@H](C)[C@]([H])(O[C@H]4C[C@H](O)[C@H](NC(=O)c5[nH]c(Cl)cc5Cl)[C@@H](C)O4)[C@@]1([H])C=C2)=C3O)C(O)=O</smiles> is A carbohydrate-containing antibiotic isolated from Actinomadura sp. MK73-NF4. It specifically inhibits the growth of gram-positive bacteria including multi-drug resistant strains such as Staphylococcus aureus MS9610 and menthicilin-resistant S.aureus (MRSA). It has the role of metabolite . It has the role of antibacterial agent .    It is also related to or classified as amide  . It is also related to or classified as enol  . It is also related to or classified as organochlorine compound  . It is also related to or classified as gamma-lactone  .  It is also related to or classified as macrocycle  . It is also related to or classified as carbohydrate-containing antibiotic , monocarboxylic acid , pyrroles , oxaspiro compound , trideoxyhexose derivative .


The molecule <smiles>CC(C)C[C@@H](C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O)N</smiles> is a dipeptide formed from L-leucine and L-tryptophan residues. It has a role as a metabolite. It derives from a L-leucine and a L-tryptophan.


The molecule <smiles>C(C1=CC(=C(C=C1)O)OC)[NH3+]</smiles> <smiles>C(C1=CC(=C(C=C1)O)OC)[NH3+]</smiles> is an arylmethylammonium that is the conjugate acid of vanillylamine obtained from the protonation of the primary amino group. Major species at pH 7.3. It is a conjugate acid of vanillylamine . It is also related to or classified as arylmethylammonium  .


The molecule <smiles>[H][C@]12C\C=C\C\C(C)=C\[C@@]3(C)C=C([C@@H](CC)C[C@]33OC(=O)C(C(=O)[C@@]1(CC)[C@]1([H])CC[C@H](C)[C@]([H])(O[C@H]4C[C@@H](O)[C@H](NC(=O)c5[nH]ccc5Cl)[C@@H](C)O4)[C@@]1([H])C=C2)=C3O)C(O)=O</smiles> <smiles>[H][C@]12C\C=C\C\C(C)=C\[C@@]3(C)C=C([C@@H](CC)C[C@]33OC(=O)C(C(=O)[C@@]1(CC)[C@]1([H])CC[C@H](C)[C@]([H])(O[C@H]4C[C@@H](O)[C@H](NC(=O)c5[nH]ccc5Cl)[C@@H](C)O4)[C@@]1([H])C=C2)=C3O)C(O)=O</smiles> is A carbohydrate-containing antibiotic isolated from Actinomadura sp. MK73-NF4. It specifically inhibits the growth of gram-positive bacteria including multi-drug resistant strains such as Staphylococcus aureus MS9610 and menthicilin-resistant S.aureus (MRSA). It has the role of metabolite . It has the role of antimicrobial agent . It has the role of antibacterial agent .    It is also related to or classified as amide  . It is also related to or classified as organochlorine compound  . It is also related to or classified as gamma-lactone  .   It is also related to or classified as macrocycle  . It is also related to or classified as carbohydrate-containing antibiotic , monocarboxylic acid , pyrroles , oxaspiro compound , cyclic ketone , trideoxyhexose derivative .


The molecule <smiles>CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)C=O</smiles> is a flavin carrying a formyl group at C-10. It is a flavin and an amide. It derives from a 7,8-dimethylisoalloxazine.


The molecule <smiles>[O-]Cl(=O)(=O)=O.CN(C)c1ccc2C=c3cc4CCC[N+](CCCC(=O)ON5C(=O)CCC5=O)=c4cc3C(C)(C)c2c1</smiles> <smiles>[O-]Cl(=O)(=O)=O.CN(C)c1ccc2C=c3cc4CCC[N+](CCCC(=O)ON5C(=O)CCC5=O)=c4cc3C(C)(C)c2c1</smiles> is ATTO 610-3. Its functional parent is ATTO 610-2 . It is also related to or classified as pyrrolidinone .


The molecule <smiles>COc1c(O)ccc2c1cnc1c2ccc2cc3OCOc3cc12</smiles> <smiles>COc1c(O)ccc2c1cnc1c2ccc2cc3OCOc3cc12</smiles> is Decarine. It has the role of metabolite . It is also related to or classified as benzophenanthridine alkaloid .


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CCC3)C(=O)N(C[C@@H]1OC)C)C)CC4=CC=NC=C4</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CCC3)C(=O)N(C[C@@H]1OC)C)C)CC4=CC=NC=C4</smiles> is N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-4-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)OC(=O)CCCCCCCCCCCCCCC</smiles> is an alpha-D-glucuronosyl diglyceride in which the acyl groups at the 1- and 2-positions are stearoyl (octadecanoyl) and palmitoyl (hexadecanoyl) respectively. It has a role as an antigen.


The molecule <smiles>C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3F)C(=O)N(C[C@H]1OC)C)C</smiles> <smiles>C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3F)C(=O)N(C[C@H]1OC)C)C</smiles> is 1-(2-fluorophenyl)-3-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@@]12C[C@@H](c3ccoc3)[C@]3(C)[C@@H](O)C(=O)[C@@]4([H])[C@@](C)([C@H](O)C[C@@]5([H])[C@@]6(C)[C@@H](OC[C@@]45[C@@H](O)[C@@H](OC(C)=O)[C@H]6OC(C)=O)OC(=O)C(C)C)[C@@]13O2</smiles> <smiles>[H][C@@]12C[C@@H](c3ccoc3)[C@]3(C)[C@@H](O)C(=O)[C@@]4([H])[C@@](C)([C@H](O)C[C@@]5([H])[C@@]6(C)[C@@H](OC[C@@]45[C@@H](O)[C@@H](OC(C)=O)[C@H]6OC(C)=O)OC(=O)C(C)C)[C@@]13O2</smiles> is A limonoid isolated from the ripe fruits of Melia azedarach. It has the role of plant metabolite .  It is also related to or classified as secondary alpha-hydroxy ketone  .  It is also related to or classified as epoxide  .  It is also related to or classified as acetate ester  . It is also related to or classified as furans , triol , limonoid , organic heterohexacyclic compound .


The molecule <smiles>O[Te](=O)[O-]</smiles> is a monovalent inorganic anion obtained by removal of a proton from H2TeO3 It is a tellurium oxoanion and a monovalent inorganic anion. It is a conjugate base of a tellurous acid. It is a conjugate acid of a tellurite.


The molecule <smiles>[H][C@]1(C[C@H](O)C(=C1C)[C@@]1(C)[C@H](CC(=O)OC)[C@@]2(C)[C@H](C[C@@H](OC(C)=O)[C@@]3(C)CO[C@@]([H])([C@H]1OC(=O)C(\C)=C\C)[C@]23[H])OC(C)=O)c1ccoc1</smiles> <smiles>[H][C@]1(C[C@H](O)C(=C1C)[C@@]1(C)[C@H](CC(=O)OC)[C@@]2(C)[C@H](C[C@@H](OC(C)=O)[C@@]3(C)CO[C@@]([H])([C@H]1OC(=O)C(\C)=C\C)[C@]23[H])OC(C)=O)c1ccoc1</smiles> is A tricyclic triterpenoid that is isolated from Melia azedarach and exhibits anticancer activity. It has the role of metabolite . It has the role of antineoplastic agent . Its functional parent is tiglic acid .  It is also related to or classified as methyl ester  . It is also related to or classified as secondary alcohol  .  It is also related to or classified as acetate ester  . It is also related to or classified as enoate ester  . It is also related to or classified as furans , cyclic ether , tricyclic triterpenoid .


The molecule <smiles>CC(=O)CCC(N)C([O-])=O</smiles> <smiles>CC(=O)CCC(N)C([O-])=O</smiles> is an alpha-amino-acid anion that is the conjugate base of 2-amino-5-oxohexanoic acid. Its functional parent is hexanoate . It is also related to or classified as alpha-amino-acid anion .


The molecule <smiles>O.O.[O-][W](=O)(=O)[O-].[Na+].[Na+]</smiles> is a hydrate that is the dihydrate form of sodium tungstate. Combines with hydrogen peroxide for the oxidation of secondary amines to nitrones It has a role as a reagent. It contains a sodium tungstate.


The molecule <smiles>[O-]Cl(=O)(=O)=O.CN(C)c1ccc2C=c3cc4C(C)=CC(C)(C)[N+](CCCC(=O)NCCCCCNC(=O)CCCCC5SCC6NC(=O)NC56)=c4cc3C(C)(C)c2c1</smiles> <smiles>[O-]Cl(=O)(=O)=O.CN(C)c1ccc2C=c3cc4C(C)=CC(C)(C)[N+](CCCC(=O)NCCCCCNC(=O)CCCCC5SCC6NC(=O)NC56)=c4cc3C(C)(C)c2c1</smiles> is ATTO 635-7. Its functional parent is ATTO 635-2 . It is also related to or classified as thiabicycloalkane .


The molecule <smiles>[H][C@@]12Cc3c([nH]c4cccc(c34)[C@@]1([H])C[C@@H](C)CN2C)C(C)(C)C=C</smiles> <smiles>[H][C@@]12Cc3c([nH]c4cccc(c34)[C@@]1([H])C[C@@H](C)CN2C)C(C)(C)C=C</smiles> is an  ergot alkaloid that is ergoline substituted by a 2-methylbut-3-en-2-yl group at position 2 and methyl groups at positions 6 and 8 (the 8beta stereoisomer). It is isolated from an endophytic fungus, Aspergillus fumigatus, and exhibits potent cytotoxicity against human leukemia cells (K562). It has the role of antineoplastic agent . It has the role of Aspergillus metabolite . Its functional parent is fumigaclavine C . It is also related to or classified as ergot alkaloid .


The molecule <smiles>CN1C(=C(C(=N1)C2=CC(=C(C=C2F)Cl)OCC(=O)O)Cl)OC(F)F</smiles> is a monocarboxylic acid that is 2-chloro-4-fluorophenylacetic acid in which the phenyl group is substituted at position 5 by a 4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl group. A protoporphyrinogen oxidase inhibitor, it is used (usually as the corresponding ethyl ester proherbicide, pyraflufen-ethyl) for the control of broad-leaved weeds and grasses in a variety of crops. It has a role as an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor, a herbicide and an agrochemical. It is a member of monofluorobenzenes, a member of pyrazoles, a member of monochlorobenzenes, a biaryl, an aromatic ether and a monocarboxylic acid.


The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)C(=O)C3=CC=CC=C3F)C</smiles> <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)C(=O)C3=CC=CC=C3F)C</smiles> is N-[(4S,7R,8R)-5-[(2-fluorophenyl)-oxomethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)C)C</smiles> <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)C)C</smiles> is N-[(4S,7R,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@@]1(CC[C@]2(C)[C@]1([H])[C@H](O)C[C@]1([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])[C@@H](O)C[C@@]21C)[C@@](C)(O)C(O)C[C@H](O)C(C)=C</smiles> <smiles>[H][C@@]1(CC[C@]2(C)[C@]1([H])[C@H](O)C[C@]1([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])[C@@H](O)C[C@@]21C)[C@@](C)(O)C(O)C[C@H](O)C(C)=C</smiles> is A tetracyclic triterpenoid that is dammarane with an exocyclic double bond at C-25 and substituent hydroxy groups at positions 3, 6, 12, 20, 22 and 24 (the  3beta,6alpha,12beta,24S stereoisomer). It is isolated from the leaves of Panax ginseng and exhibits cytotoxicity in the human hepatoma cell line, HepG2. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as tertiary alcohol  .  It is also related to or classified as hexol  . It is also related to or classified as tetracyclic triterpenoid .


The molecule <smiles>CCC(C)C(=O)OC(CC(=O)[O-])C[N+](C)(C)C</smiles> is a C5-acylcarnitine having 2-methylbutyryl as the acyl substituent. It has a role as a human metabolite. It derives from a 2-methylbutyric acid.


The molecule <smiles>C[C@@]1(CO)Oc2ccc(O)cc2C=C1</smiles> <smiles>C[C@@]1(CO)Oc2ccc(O)cc2C=C1</smiles> is A chromenol that is 2H-chromen-6-ol substituted at position 2 by a hydroxymethyl and a methyl group ( the 2R stereoisomer). Isolated from the mycelial culture broth of Daedalea dickinsii, it exhibits tyrosinase inhibitory and radical scavenging activities. It has the role of metabolite . It has the role of radical scavenger . It has the role of EC 1.14.18.1 (tyrosinase) inhibitor . It is also related to or classified as primary alcohol  . It is also related to or classified as chromenol .


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)([O-])OP(=O)([O-])O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)OP(=O)([O-])OC[C@@H](CO)O)O)NC(=O)C)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate and diphosphate functions of 4-O-[(2R)-1-glycerylphosphonato]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl undecaprenyl diphosphate; major species at pH 7.3. It is a conjugate base of a 4-O-[(2R)-1-glycerylphosphono]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl undecaprenyl diphosphate.


The molecule <smiles>CCN1C[C@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC(C)C)OC[C@H]1C)C)OC)C</smiles> <smiles>CCN1C[C@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC(C)C)OC[C@H]1C)C)OC)C</smiles> is 1-[(4R,7R,8S)-5-ethyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C=1(C=C(C=C(C1)O)CCCCC(O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(O)=O)O)O)O)=O)O</smiles> <smiles>C=1(C=C(C=C(C1)O)CCCCC(O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(O)=O)O)O)O)=O)O</smiles> is 5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide. Its functional parent is 5-(3,4-dihydroxyphenyl)pentanoic acid . Its functional parent is beta-D-glucuronic acid . It is also related to or classified as catechols  .


The molecule <smiles>CO[C@@H]1CC(=O)Nc2cc(O)cc(CC\C=C(C)/[C@H](O)[C@@H](C)[C@H](C\C=C\C=C\C=C\1)OC(=O)C1(CC1)NC(=O)C1=CCCCC1)c2O</smiles> <smiles>CO[C@@H]1CC(=O)Nc2cc(O)cc(CC\C=C(C)/[C@H](O)[C@@H](C)[C@H](C\C=C\C=C\C=C\1)OC(=O)C1(CC1)NC(=O)C1=CCCCC1)c2O</smiles> is A 21-membered macrocyclic lactam which contains three conjugated double bonds as part of the ring system. It acts as an apoptosis inducer in human leukemia HL-60 cells and is isolated from  Streptomyces sp. It has the role of metabolite . It has the role of antimicrobial agent . It has the role of antibacterial agent . It has the role of antineoplastic agent . It has the role of apoptosis inducer . It is also related to or classified as hydroquinones  . It is also related to or classified as lactam  . It is also related to or classified as ether  . It is also related to or classified as secondary alcohol  .  It is also related to or classified as macrocycle  . It is also related to or classified as cyclopropanecarboxylate ester .


The molecule <smiles>C(=O)([O-])C(CC(=O)NCCCC[NH2+]CCCNC(C1=CC=C(C(=C1)O)O)=O)(CC(=O)NCCCC[NH2+]CCC[NH3+])O</smiles> <smiles>C(=O)([O-])C(CC(=O)NCCCC[NH2+]CCCNC(C1=CC=C(C(=C1)O)O)=O)(CC(=O)NCCCC[NH2+]CCC[NH3+])O</smiles> is major species at pH 7.3. It is also related to or classified as organic molecular entity .


The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)O)C(=O)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)O</smiles> is a trisaccharide consisting of D-glucuronic acid, alpha-D-xylosyl and D-glucuronic acid residues joined in sequence by (1->3)-linkages. A repeating unit in glycoprotein DAG1 It is a carbohydrate acid and a trisaccharide.


The molecule <smiles>[H][C@@]12C[C@H](C)C[C@H](C(O)=O)[C@@]1([H])[C@](C)(C(=O)CCO)C([C@H](C)CCCC)=C(O)C2=O</smiles> <smiles>[H][C@@]12C[C@H](C)C[C@H](C(O)=O)[C@@]1([H])[C@](C)(C(=O)CCO)C([C@H](C)CCCC)=C(O)C2=O</smiles> is A monocarboxylic acid that is 3,8-dimethyl-5-oxo-1,2,3,4,4a,8a-hexahydronaphthalene-1-carboxylic acid substituted by a (2R)-hexan-2-yl at position 7, a hydroxy group at position 6 and a 3-hydroxypropanoyl group at position 8. It is a fungal metabolite produced by Cytospora with HIV-1 integrase inhibitory activity. It has the role of metabolite . It has the role of HIV-1 integrase inhibitor .  It is also related to or classified as primary alcohol  . It is also related to or classified as enol  . It is also related to or classified as hexahydronaphthalenes , dioxo monocarboxylic acid , cyclic ketone , beta-hydroxy ketone .


The molecule <smiles>CC=C</smiles> is an alkene that is propane with a double bond at position 1. It has a role as a refrigerant and a xenobiotic. It is an alkene and a gas molecular entity.


The molecule <smiles>Cc1cc(O)cc(O)c1</smiles> <smiles>Cc1cc(O)cc(O)c1</smiles> is A 5-alkylresorcinol in which the alkyl group is specified as methyl. It has the role of Aspergillus metabolite . It is also related to or classified as 5-alkylresorcinol  . It is also related to or classified as dihydroxytoluene .


The molecule <smiles>CCCCCc1cc(OC(=O)c2c(O)cc(OC(=O)c3c(O)cc(O)cc3CCC)cc2CCC)cc(O)c1C(O)=O</smiles> <smiles>CCCCCc1cc(OC(=O)c2c(O)cc(OC(=O)c3c(O)cc(O)cc3CCC)cc2CCC)cc(O)c1C(O)=O</smiles> is A benzoate ester obtained by the formal condensation of the carboxy group of 4-[(2,4-dihydroxy-6-propylbenzoyl)oxy]-2-hydroxy-6-propylbenzoic acid with the 4-hydroxy group of 2,4-dihydroxy-6-pentylbenzoic acid (olivetolic acid). It is isolated from the endophytic fungi Cytonaema and acts as an inhibitor of human cytomegalovirus (hCMV) protease. It has the role of antiviral agent . It has the role of metabolite . It has the role of protease inhibitor . Its functional parent is olivetolic acid . It is also related to or classified as monohydroxybenzoic acid , resorcinols , benzoate ester .


The molecule <smiles>C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC(=C3)OC)C(=O)N(C[C@H]1OC)C)C</smiles> <smiles>C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC(=C3)OC)C(=O)N(C[C@H]1OC)C)C</smiles> is 3-methoxy-N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(=CCC1=C2C(=CC=C1)C(=CN2)C[C@@H](C(=O)O)N)C</smiles> is an L-tryptophan derivative that is the 7-(3,3-dimethylallyl) derivative of L-tryptophan. It is a L-tryptophan derivative and a non-proteinogenic L-alpha-amino acid. It is a tautomer of a 7-(3-methylbut-2-enyl)-L-tryptophan zwitterion.


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3CC3</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3CC3</smiles> is N-[(4S,7R,8R)-5-[cyclopropyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCc1cc(O)cc(O)c1C(=O)Oc1cc(O)c(C(=O)Oc2cc(O)c(C(O)=O)c(CCC)c2)c(CCC)c1</smiles> <smiles>CCCCCc1cc(O)cc(O)c1C(=O)Oc1cc(O)c(C(=O)Oc2cc(O)c(C(O)=O)c(CCC)c2)c(CCC)c1</smiles> is A benzoate ester obtained by the formal condensation of the hydroxy group at position 4 of 4-[(2,4-dihydroxy-6-propylbenzoyl)oxy]-2-hydroxy-6-propylbenzoic acid with the carboxy group of 2,4-dihydroxy-6-pentylbenzoic acid (olivetolic acid). It is isolated from the endophytic fungi Cytonaema and acts as an inhibitor of human cytomegalovirus (hCMV) protease. It has the role of antiviral agent . It has the role of metabolite . It has the role of protease inhibitor . Its functional parent is olivetolic acid . It is also related to or classified as monohydroxybenzoic acid , resorcinols , benzoate ester .


The molecule <smiles>CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCc1ccccc1)C(=O)NO</smiles> <smiles>CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCc1ccccc1)C(=O)NO</smiles> is the dipeptide obtained by coupling N-benzyloxycarbonyl-L-tyrosine with the hydroxamic acid derivative of L-leucine. It is an inhibitor of the metallo-protease enzyme, pseudolysin (EC 3.4.24.36). It has the role of EC 3.4.24.* (metalloendopeptidase) inhibitor . It is also related to or classified as dipeptide  .


The molecule <smiles>CC(C)(COP(=O)([O-])OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C[C@@H](C[N+](C)(C)C)O)O</smiles> is a 3-hydroxyacyl-CoA where the S-acyl group is specified as (S)-carnitinyl. It is a 3-hydroxy fatty acyl-CoA and an ammonium betaine. It is a conjugate acid of a (S)-carnitinyl-CoA(3-).


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=CC=CC=N3</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=CC=CC=N3</smiles> is N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(2-pyridinyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CO[C@@H](\C=C\c1csc(n1)-c1csc(n1)C(C)C)[C@@H](C)C(\OC)=C/C(=O)OC</smiles> <smiles>CO[C@@H](\C=C\c1csc(n1)-c1csc(n1)C(C)C)[C@@H](C)C(\OC)=C/C(=O)OC</smiles> is an  organonitrogen heterocyclic antibiotic that is 2,4'-bi-1,3-thiazole substituted by an isopropyl group at position 2' and a 3,5,7-trimethoxy-4-methyl-7-oxohepta-1,5-dien-1-yl group at position 4 (the 2E,4R,5S,6E stereoisomer). It is isolated from the culture broth of myxobacterium, Cystobacter fuscus, and exhibits antifungal and cytotoxic activity. It has the role of antineoplastic agent . It has the role of antifungal agent . It has the role of bacterial metabolite . It is also related to or classified as methyl ester  .   It is also related to or classified as enol ether  . It is also related to or classified as enoate ester  . It is also related to or classified as organonitrogen heterocyclic antibiotic , 1,3-thiazoles , biaryl .


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4=NC=CN=C4</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4=NC=CN=C4</smiles> is N-[(5R,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(2-pyrazinyl)methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCC[C@@H](/C=C/[C@H]1[C@H]2C[C@@H]([C@@H]1C/C=C\\CCCC(=O)OC(CO)CO)OO2)O</smiles> is a 2-monoglyceride obtained by formal condensation of the carboxy group of prostaglandin H2 with the 2-hydroxy group of glycerol. It has a role as a human metabolite. It is a 2-monoglyceride, an olefinic compound, an organic peroxide, a prostaglandins H, a secondary alcohol and a bridged compound. It derives from a prostaglandin H2.


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(C[C@@H]1OC)C)C)C</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is 1-(3-fluorophenyl)-3-[(4S,7S,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCC\C=C\CCCCCCCC(=O)OC(CNC(=O)C(\C)=C\C)C1=CC(=O)c2nccc3c4ccccc4nc1c23</smiles> <smiles>CCCCCCCC\C=C\CCCCCCCC(=O)OC(CNC(=O)C(\C)=C\C)C1=CC(=O)c2nccc3c4ccccc4nc1c23</smiles> is an alkaloid ester obtained by formal condensation of the hydroxy group of cystodytin E with the carboxy group of elaidic acid. It is isolated from the Okinawan marine tunicate Cystodytes dellechiajei and exhibits cytotoxicity against human epidermoid carcinoma KB cells. It has the role of metabolite . It has the role of antineoplastic agent . Its functional parent is elaidic acid . Its functional parent is cystodytin E . Its functional parent is tiglic acid . It is also related to or classified as secondary carboxamide  .   It is also related to or classified as enone  . It is also related to or classified as enamide  . It is also related to or classified as organic heterotetracyclic compound , alkaloid ester .


The molecule <smiles>C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)CC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C</smiles> <smiles>C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)CC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C</smiles> is N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-phenylacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(C)[C@@H]1C[C@H]([C@H]2[C@]1(CC[C@@]3([C@@]2(CC=C4[C@H]3[C@H](C[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)O)C)C)CO)OC(=O)C</smiles> is a pentacyclic triterpenoid of the class of arborinane-type terpenoids isolated from the roots of Rubia yunnanensis. It has a role as an antineoplastic agent, an antimicrobial agent and a plant metabolite. It is a pentacyclic triterpenoid, an acetate ester and a triol.


The molecule <smiles>CCCCCCCC\C=C\CCCCCCCC(=O)OC(CNC(=O)C=C(C)C)C1=CC(=O)c2nccc3c4ccccc4nc1c23</smiles> <smiles>CCCCCCCC\C=C\CCCCCCCC(=O)OC(CNC(=O)C=C(C)C)C1=CC(=O)c2nccc3c4ccccc4nc1c23</smiles> is an  alkaloid ester obtained by formal condensation of cystodytin D with elaidic acid. It is isolated from the Okinawan marine tunicate Cystodytes dellechiajei and exhibits cytotoxicity against human epidermoid carcinoma KB cells. It has the role of metabolite . It has the role of antineoplastic agent . Its functional parent is elaidic acid . Its functional parent is 3-methylbut-2-enoic acid . Its functional parent is cystodytin D . It is also related to or classified as secondary carboxamide  .   It is also related to or classified as enone  . It is also related to or classified as enamide  . It is also related to or classified as organic heterotetracyclic compound , alkaloid ester .


The molecule <smiles>CCCCCC(=O)/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1CCCCCCC(=O)[O-])O)O</smiles> is a prostaglandin carboxylic acid anion that is the conjugate base of 15-ketoprostaglandin F1alpha, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a 15-ketoprostaglandin F1alpha.


The molecule <smiles>[O-]Cl(=O)(=O)=O.CN(C)c1ccc2C=c3cc4CCC[N+](CCCC(=O)NCCCCCNC(=O)CCCCC5SCC6NC(=O)NC56)=c4cc3C(C)(C)c2c1</smiles> <smiles>[O-]Cl(=O)(=O)=O.CN(C)c1ccc2C=c3cc4CCC[N+](CCCC(=O)NCCCCCNC(=O)CCCCC5SCC6NC(=O)NC56)=c4cc3C(C)(C)c2c1</smiles> is ATTO 610-7. Its functional parent is ATTO 610-2 . It is also related to or classified as thiabicycloalkane .


The molecule <smiles>COC(CNC(=O)C(\C)=C\C)C1=CC(=O)c2nccc3c4ccccc4nc1c23</smiles> <smiles>COC(CNC(=O)C(\C)=C\C)C1=CC(=O)c2nccc3c4ccccc4nc1c23</smiles> is an alkaloid that is an enamide obtained by the formal condensation of tiglic acid with 6-(2-amino-1-methoxyethyl)-4H-pyrido[2,3,4-kl]acridin-4-one. It is isolated from the Okinawan marine tunicate Cystodytes dellechiajei and exhibits cytotoxicity against human epidermoid carcinoma KB cells. It has the role of metabolite . It has the role of antineoplastic agent . Its functional parent is tiglic acid . It is also related to or classified as secondary carboxamide  . It is also related to or classified as alkaloid  . It is also related to or classified as ether  .  It is also related to or classified as enone  . It is also related to or classified as enamide  . It is also related to or classified as organic heterotetracyclic compound .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCC(=O)[O-]</smiles> is a polyunsaturated fatty acid anion that is the conjugate base of (8Z,11Z,14Z,17Z,20Z)-hexacosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a very long-chain fatty acid anion and a polyunsaturated fatty acid anion. It is a conjugate base of an (8Z,11Z,14Z,17Z,20Z)-hexacosapentaenoic acid.


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC4=C(C=C3)OCO4)C(=O)N(C[C@H]1OC)C)C)CC5CC5</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC4=C(C=C3)OCO4)C(=O)N(C[C@H]1OC)C)C)CC5CC5</smiles> is N-[(4R,7R,8S)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzodioxole-5-carboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COC(CNC(=O)C=C(C)C)C1=CC(=O)c2nccc3c4ccccc4nc1c23</smiles> <smiles>COC(CNC(=O)C=C(C)C)C1=CC(=O)c2nccc3c4ccccc4nc1c23</smiles> is an alkaloid that is an enamide obtained by the formal condensation of 3-methylbut-2-enoic acid with 6-(2-amino-1-methoxyethyl)-4H-pyrido[2,3,4-kl]acridin-4-one. It is isolated from the Okinawan marine tunicate Cystodytes dellechiajei and exhibits cytotoxicity against human epidermoid carcinoma KB cells. It has the role of metabolite . It has the role of antineoplastic agent . Its functional parent is 3-methylbut-2-enoic acid . It is also related to or classified as secondary carboxamide  . It is also related to or classified as alkaloid  . It is also related to or classified as ether  .  It is also related to or classified as enone  . It is also related to or classified as enamide  . It is also related to or classified as organic heterotetracyclic compound .


The molecule <smiles>COCC#CC1=CC=C(C=C1)[C@H]2[C@@H](N([C@H]2C#N)C(=O)CC3=CC=CC=C3)CO</smiles> <smiles>COCC#CC1=CC=C(C=C1)[C@H]2[C@@H](N([C@H]2C#N)C(=O)CC3=CC=CC=C3)CO</smiles> is (2R,3R,4R)-4-(hydroxymethyl)-3-[4-(3-methoxyprop-1-ynyl)phenyl]-1-(1-oxo-2-phenylethyl)-2-azetidinecarbonitrile. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C1=CC2=C(C=C1O)OC(=O)C3=C2C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O</smiles> is a member of the class of benzochromenones that is urolithin A in which the phenolic hydrogen at position 8 has been replaced by a beta-D-glucuronosyl group. It has a role as a human urinary metabolite. It is a beta-D-glucosiduronic acid, a benzochromenone, a monosaccharide derivative and a member of phenols.


The molecule <smiles>C\C=C(/C)C(=O)NCC(O)C1=CC(=O)c2nccc3c4ccccc4nc1c23</smiles> <smiles>C\C=C(/C)C(=O)NCC(O)C1=CC(=O)c2nccc3c4ccccc4nc1c23</smiles> is an alkaloid that is an enamide obtained by the formal condensation of tiglic acid with 6-(2-amino-1-hydroxyethyl)-4H-pyrido[2,3,4-kl]acridin-4-one. It is isolated from the Okinawan marine tunicate Cystodytes dellechiajei and exhibits cytotoxicity against human epidermoid carcinoma KB cells. It has the role of metabolite . It has the role of antineoplastic agent . Its functional parent is tiglic acid . It is also related to or classified as secondary carboxamide  . It is also related to or classified as alkaloid  . It is also related to or classified as secondary alcohol  .  It is also related to or classified as enone  . It is also related to or classified as enamide  . It is also related to or classified as organic heterotetracyclic compound .


The molecule <smiles>O1[C@H]([C@@H]([C@H]([C@@H]([C@H]1C(=O)O)O)O)O)O[C@H]2[C@@H]([C@H]([C@H](O[C@@H]2CO)O[C@H]3[C@@H]([C@H]([C@@H](O[C@H]3C(O)=O)O[C@H]4[C@@H]([C@H]([C@H](O[C@@H]4COS(O)(=O)=O)O[C@H]5[C@@H]([C@H]([C@@H](O[C@H]5C(O)=O)O[C@H]6[C@@H]([C@H]([C@H](O[C@@H]6CO)O[C@H]7[C@@H]([C@H]([C@@H](O[C@@H]7C(O)=O)O[C@H]8[C@@H]([C@H](O[C@@H]8CO)CO)O)O)O)NS(O)(=O)=O)O)OS(O)(=O)=O)O)NS(O)(=O)=O)O)OS(O)(=O)=O)O)NS(O)(=O)=O)O</smiles> <smiles>O1[C@H]([C@@H]([C@H]([C@@H]([C@H]1C(=O)O)O)O)O)O[C@H]2[C@@H]([C@H]([C@H](O[C@@H]2CO)O[C@H]3[C@@H]([C@H]([C@@H](O[C@H]3C(O)=O)O[C@H]4[C@@H]([C@H]([C@H](O[C@@H]4COS(O)(=O)=O)O[C@H]5[C@@H]([C@H]([C@@H](O[C@H]5C(O)=O)O[C@H]6[C@@H]([C@H]([C@H](O[C@@H]6CO)O[C@H]7[C@@H]([C@H]([C@@H](O[C@@H]7C(O)=O)O[C@H]8[C@@H]([C@H](O[C@@H]8CO)CO)O)O)O)NS(O)(=O)=O)O)OS(O)(=O)=O)O)NS(O)(=O)=O)O)OS(O)(=O)=O)O)NS(O)(=O)=O)O</smiles> is A heparan sulfate octasaccharide with sequence: GlcA-GlcNSO3-IdoA(2-OSO3)-GlcNSO3(6-OSO3)-IdoA(2-OSO3)-GlcNSO3-GlcA-aManR (aManR = 2,5-anhydro-D-mannitol). It is also related to or classified as heparan sulfate octasaccharide , oligosaccharide sulfate , amino octasaccharide .


The molecule <smiles>CCC1=C(NC(=C1C)C(=O)O)CC2=C(C(=C(N2)CC3=C(C(=C(N3)C(=O)O)C)CC)CC)CC</smiles> is a polyalkyl-substituted tripyrrane dicarboxylic acid, a precursor of a porphyrin system. It is a tripyrrane and a dicarboxylic acid.


The molecule <smiles>CC(C)=CC(=O)NCC(O)C1=CC(=O)c2nccc3c4ccccc4nc1c23</smiles> <smiles>CC(C)=CC(=O)NCC(O)C1=CC(=O)c2nccc3c4ccccc4nc1c23</smiles> is an alkaloid that is an enamide obtained by the formal condensation of 3-methylbut-2-enoic acid with 6-(2-amino-1-hydroxyethyl)-4H-pyrido[2,3,4-kl]acridin-4-one. It is isolated from the Okinawan marine tunicate Cystodytes dellechiajei and exhibits cytotoxicity against human epidermoid carcinoma KB cells. It has the role of metabolite . It has the role of antineoplastic agent . Its functional parent is 3-methylbut-2-enoic acid . It is also related to or classified as secondary carboxamide  . It is also related to or classified as alkaloid  . It is also related to or classified as secondary alcohol  .  It is also related to or classified as enone  . It is also related to or classified as enamide  . It is also related to or classified as organic heterotetracyclic compound .


The molecule <smiles>C([C@]1([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)O</smiles> is the alpha anomer of D-fructofuranuronic acid. It derives from an alpha-D-fructofuranose. It is a conjugate acid of an alpha-D-fructuronate.


The molecule <smiles>[O-]Cl(=O)(=O)=O.CN(C)c1ccc2C=c3cc4C(C)=CC(C)(C)[N+](CCCC(O)=O)=c4cc3C(C)(C)c2c1</smiles> <smiles>[O-]Cl(=O)(=O)=O.CN(C)c1ccc2C=c3cc4C(C)=CC(C)(C)[N+](CCCC(O)=O)=c4cc3C(C)(C)c2c1</smiles> is ATTO 635-2. It has the role of fluorochrome . It is also related to or classified as organic heterotetracyclic compound , organic perchlorate salt .


The molecule <smiles>OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@H](O)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@H](O)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A glucotriose consisting of three molecules of alpha-D-glucopyranose joined in a linear sequence by 1->6 glycosidic linkages. It is also related to or classified as glucotriose .


The molecule <smiles>COC(=O)c1ccc(O)c(Oc2cc(ccc2O)C(=O)OC)c1</smiles> <smiles>COC(=O)c1ccc(O)c(Oc2cc(ccc2O)C(=O)OC)c1</smiles> is A benzoate ester that is methyl 4-hydroxybenzoate bearing a 2-hydroxy-5-(methoxycarbonyl)phenoxy group at position 3. It is isolated from the rhizomes of Imperata cylindrica and has been found to exhibit inhibitory activity against 5-lipoxygenase. It has the role of EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor . It has the role of plant metabolite . It is also related to or classified as methyl ester  . It is also related to or classified as phenols  . It is also related to or classified as aromatic ether , benzoate ester .


The molecule <smiles>COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)CO)O)O)O)O)O)O</smiles> is a glycosyloxyflavone that is isorhamnetin substituted at position 7 by a beta-L-glucosyl residue. It has a role as a metabolite. It is a beta-L-glucoside, a glycosyloxyflavone, a monomethoxyflavone, a monosaccharide derivative and a trihydroxyflavone. It derives from a beta-L-glucose and an isorhamnetin.


The molecule <smiles>C(C(CCCCCC(CCCCCC(C(O)=O)(C)C)O)(C)C)(O)=O</smiles> <smiles>C(C(CCCCCC(CCCCCC(C(O)=O)(C)C)O)(C)C)(O)=O</smiles> is an alpha,omega-dicarboxylic acid that is pentadecanedioic acid which is substituted by methyl groups groups at positions 2 and 14, and by a hydroxy group at position 8. It is a drug used for the treatment of high LDL cholesterol, which is sometimes referred to as 'bad cholesterol'. It has the role of EC 2.3.3.8 (ATP citrate synthase) inhibitor . It has the role of antilipemic drug . It has the role of prodrug . It is also related to or classified as alpha,omega-dicarboxylic acid .


The molecule <smiles>[H][C@@]12CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@]1([H])CCCN1C(=O)[C@H](CC(C)C)NC(=O)CNC2=O</smiles> <smiles>[H][C@@]12CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@]1([H])CCCN1C(=O)[C@H](CC(C)C)NC(=O)CNC2=O</smiles> is A homodetic cyclic peptide composed of L-alanyl, Lasparaginyl, L-prolylglycyl, L-leucyl, L-prolyl and L-tyrosyl residues linked in a sequence. It is isolated from the seeds of Annona montana and has been shown to exhibit anti-inflammatory activity. It has the role of metabolite . It has the role of anti-inflammatory agent . It is also related to or classified as homodetic cyclic peptide .


The molecule <smiles>OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> is dianion of beta-D-fructofuranosyl alpha-D-mannopyranoside 6(F)-phosphate arising from deprotonation of both phosphate OH groups. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)CO)OS(=O)(=O)[O-])O[C@H]2[C@@H]([C@H](C=C(O2)C(=O)[O-])O)O</smiles> is a carbohydrate acid derivative anion resulting from the removal of a proton from the carboxy and sulfate groups of 2-acetamido-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronic acid)-4-O-sulfo-beta-D-galactopyranose arising from deprotonation of carboxylic acid and sulfate functions.


The molecule <smiles>[H][C@@]12CCCN1C(=O)[C@]1([H])CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@]([H])(NC2=O)[C@@H](C)O)C(C)C</smiles> <smiles>[H][C@@]12CCCN1C(=O)[C@]1([H])CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@]([H])(NC2=O)[C@@H](C)O)C(C)C</smiles> is A homodetic cyclic peptide composed of L-asparaginyl, L-phenylalanyl, L-prolyl, L-threonyl, L-histidyl and L-valyl residues linked in a sequence. It is isolated from the seeds of Annona montana and has been shown to exhibit anti-inflammatory activity. It has the role of metabolite . It has the role of anti-inflammatory agent . It is also related to or classified as homodetic cyclic peptide .


The molecule <smiles>Oc1nc2ccccc2s1</smiles> <smiles>Oc1nc2ccccc2s1</smiles> is benzothiazole substituted with a hydroxy group at the 2-position. It is also related to or classified as benzothiazole  .


The molecule <smiles>CCCCC/C=C\\C=C\\C(C/C=C\\C/C=C\\CCCC(=O)O)O</smiles> is a HETE that is (5Z,8Z,12E,14Z)-icosa-5,8,12,14-tetraenoic acid substituted at position 11 by a hydroxy group. It has a role as a mouse metabolite. It derives from an icosa-5,8,12,14-tetraenoic acid. It is a conjugate acid of an 11-HETE(1-).


The molecule <smiles>[H][C@@]12CCCN1C(=O)[C@@]([H])(NC(=O)[C@H](Cc1c[nH]c3ccccc13)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)CNC2=O)[C@@H](C)O</smiles> <smiles>[H][C@@]12CCCN1C(=O)[C@@]([H])(NC(=O)[C@H](Cc1c[nH]c3ccccc13)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)CNC2=O)[C@@H](C)O</smiles> is A  homodetic cyclic peptide composed of L-alanyl, L-tryptophyl, L-threonyl, L-prolylglycyl, L-leucyl and L-asparaginyl residues linked in a sequence. It is isolated from the seeds of Annona montana and has been shown to exhibit anti-inflammatory activity. It has the role of metabolite . It has the role of anti-inflammatory agent . It is also related to or classified as homodetic cyclic peptide .


The molecule <smiles>CC(CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)CCOP(=O)([O-])OC1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O</smiles> is conjugate base of dolichyl D-mannosyl phosphate arising from deprotonation of the free OH group of the phosphate. It is a conjugate base of a dolichyl D-mannosyl phosphate.


The molecule <smiles>[H]C(=O)CCC[NH2+]CCC[NH3+]</smiles> <smiles>[H]C(=O)CCC[NH2+]CCC[NH3+]</smiles> is dication of N-(3-aminopropyl)-4-aminobutanal arising from protonation of both nitrogens. It is a conjugate acid of N-(3-aminopropyl)-4-aminobutanal . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>COC1Oc2cc(\C=C\C)oc(=O)c2-c2c(O)c(O)c(OC)c(C=O)c12</smiles> <smiles>COC1Oc2cc(\C=C\C)oc(=O)c2-c2c(O)c(O)c(OC)c(C=O)c12</smiles> is Pulvinatal. It has the role of metabolite . It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)C(=O)N(C[C@H]1OC)C)C)CC4CC4</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)C(=O)N(C[C@H]1OC)C)C)CC4CC4</smiles> is 1-[(5S,6R,9R)-8-(cyclopropylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-(3,5-dimethyl-4-isoxazolyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@]1(CC[C@H]2C(=C[C@@H]3[C@@H]4[C@@]2(CCC[C@@]4(C(=O)O3)C)C)C1)CCOS(=O)(=O)O</smiles> is an organic heterotetracyclic compound that is isopimarane in which a hydrogen at position 2 of the 13-ethyl substituent has been replaced by a (sulfooxy) group, a double bond has been introduced at the 7-8 position, and the beta-methyl group at position 4 has been oxidised to the corrsponding carboxy group and coupled to position 6 to give a gamma-lactone. Isolated from an avendophytic fungus, Xylaria sp. YM 311647, obtained from Azadirachta indica, it shows potent inhibitory activity against C. albicans and Pyricularia oryzae. It has a role as an antifungal agent and a fungal metabolite. It is a diterpene, a gamma-lactone, an organic sulfate, an organic heterotetracyclic compound and an isopimarane diterpenoid.


The molecule <smiles>COc1c(O)c(O)c-2c(C(OC(C)C)Oc3cc(oc(=O)c-23)\C=C\C)c1C=O</smiles> <smiles>COc1c(O)c(O)c-2c(C(OC(C)C)Oc3cc(oc(=O)c-23)\C=C\C)c1C=O</smiles> is an organic heterotricyclic compound that is 1H,6H-pyrano[4,3-c]isochromene-7-carbaldehyde substituted by hydroxy groups at positions 9 and 10, methoxy group at position 8, oxo group at position 1, a propan-2-yloxy group at position 6 and a propenyl group at position 3. It is isolated from the fermented mushroom Cyathus stercoreus and exhibits radical scavenging activities. It has the role of radical scavenger . It has the role of fungal metabolite . It is also related to or classified as delta-lactone  . It is also related to or classified as polyketide  .   It is also related to or classified as arenecarbaldehyde  . It is also related to or classified as polyphenol , organic heterotricyclic compound , aromatic ether , cyclic ether .


The molecule <smiles>[O-]Cl(=O)(=O)=O.CN(C)c1ccc2C=c3cc4CCC[N+](CCCC(O)=O)=c4cc3C(C)(C)c2c1</smiles> <smiles>[O-]Cl(=O)(=O)=O.CN(C)c1ccc2C=c3cc4CCC[N+](CCCC(O)=O)=c4cc3C(C)(C)c2c1</smiles> is ATTO 610-2. It has the role of fluorochrome . It is also related to or classified as organic heterotetracyclic compound , organic perchlorate salt .


The molecule <smiles>CC(C)(C1=CC(=C(C(=C1)Br)O)Br)C2=CC(=C(C(=C2)Br)O)Br</smiles> is a bromobisphenol that is 4,4'-methanediyldiphenol in which the methylene hydrogens are replaced by two methyl groups and the phenyl rings are substituted by bromo groups at positions 2, 2', 6 and 6'. It is a brominated flame retardant. It has a role as a flame retardant. It derives from a bisphenol A.


The molecule <smiles>COc1c(O)c(O)c-2c(C(O)Oc3cc(\C=C\C)oc(=O)c-23)c1C=O</smiles> <smiles>COc1c(O)c(O)c-2c(C(O)Oc3cc(\C=C\C)oc(=O)c-23)c1C=O</smiles> is an organic heterotricyclic compound that is 1H,6H-pyrano[4,3-c]isochromene-7-carbaldehyde substituted by hydroxy groups at positions 6, 9 and 10, methoxy group at position 8, oxo group at position 1 and a propenyl group at position 3. It is isolated from the fermented mushroom Cyathus stercoreus and exhibits radical scavenging activities. It has the role of radical scavenger . It has the role of fungal metabolite . It is also related to or classified as delta-lactone  . It is also related to or classified as polyketide  .   It is also related to or classified as arenecarbaldehyde  . It is also related to or classified as polyphenol , organic heterotricyclic compound , aromatic ether , cyclic ether .


The molecule <smiles>CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)C)C</smiles> <smiles>CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)C)C</smiles> is N-[(4R,7S,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)/C=C\\CCC(=O)O)O</smiles> is a cis-2-enoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the enoic carboxy group of (Z)-hex-2-enedioic acid. It is a cis-2-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from a 2-hexenedioic acid. It is a conjugate acid of a (Z)-2,3-dehydroadipyl-CoA(5-).


The molecule <smiles>COc1c(O)c(O)c-2c(COc3cc(\C=C\C)oc(=O)c-23)c1C=O</smiles> <smiles>COc1c(O)c(O)c-2c(COc3cc(\C=C\C)oc(=O)c-23)c1C=O</smiles> is an organic heterotricyclic compound that is 1H,6H-pyrano[4,3-c]isochromene-7-carbaldehyde substituted by hydroxy groups at positions 9 and 10, methoxy group at position 8, oxo group at position 1 and a propenyl group at position 3. It is isolated from the fermented mushroom Cyathus stercoreus and exhibits radical scavenging activities. It has the role of radical scavenger . It has the role of fungal metabolite . It is also related to or classified as delta-lactone  . It is also related to or classified as polyketide  .   It is also related to or classified as arenecarbaldehyde  . It is also related to or classified as polyphenol , organic heterotricyclic compound , aromatic ether , cyclic ether .


The molecule <smiles>CC(=CC1C(C1(C)C)C(=O)OCC2=COC(=C2)CC3=CC=CC=C3)C</smiles> is a member of furans and a cyclopropanecarboxylate ester. It has a role as a pyrethroid ester insecticide and an agrochemical. It derives from a chrysanthemic acid.


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)CC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C(=O)C</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)CC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C(=O)C</smiles> is N-[(4S,7R,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-phenylacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCc1ccc(CCNC(=O)\C=C\c2ccc(O)c(OC)c2)cc1</smiles> <smiles>CCCCc1ccc(CCNC(=O)\C=C\c2ccc(O)c(OC)c2)cc1</smiles> is an enamide obtained by the formal condensation of ferulic acid with 2-(4-butylphenyl)ethanamine. It is isolated from Cuscuta reflexa and displays strong inhibitory activity against alpha-glucosidase (EC 3.2.1.20). It has the role of EC 3.2.1.20 (alpha-glucosidase) inhibitor . It has the role of plant metabolite . Its functional parent is trans-ferulic acid . It is also related to or classified as guaiacols  . It is also related to or classified as secondary carboxamide  . It is also related to or classified as enamide  .


The molecule <smiles>[N-]=[N+]=CC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)OCC1=CC=CC=C1</smiles> <smiles>[N-]=[N+]=CC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)OCC1=CC=CC=C1</smiles> is A diazo compound that is L-phenylalanyl-L-phenylalanine in which the amino group is protected by a (benzyloxy)carbonyl group and the carboxy group is substituted by a diazoacetyl group. It is a cathepsin L inhibitor. It has the role of cathepsin L (EC 3.4.22.15) inhibitor . It is also related to or classified as secondary carboxamide  . It is also related to or classified as carboxylic ester  . It is also related to or classified as diazo compound , L-phenylalanine derivative .


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(CO)O)CCC4=CC(=O)CC[C@]34C</smiles> is a 3-oxo Delta(4)-steroid that is pregn-4-en-3-one carrying two hydroxy substituents at positions 20 and 21. It has a role as a bacterial xenobiotic metabolite, an Escherichia coli metabolite and an EC 1.3.1.22 [3-oxo-5alpha-steroid 4-dehydrogenase (NADP(+))] inhibitor. It is a 3-oxo-Delta(4) steroid, a 20-hydroxy steroid and a 21-hydroxy steroid. It derives from a hydride of a pregnane.


The molecule <smiles>OC[C@H]1O[C@@H](O[C@H]2[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](O[C@H]2[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A beta-D-galactopyranosyl-(1->4)-D-galactopyranose with a beta-configuration at the reducing-end anomeric centre. It has the role of bacterial metabolite . It is also related to or classified as beta-D-galactopyranosyl-(1->4)-D-galactopyranose  .


The molecule <smiles>COc1ccc(CCNC(=O)\C=C\c2ccc(O)c(O)c2)cc1</smiles> <smiles>COc1ccc(CCNC(=O)\C=C\c2ccc(O)c(O)c2)cc1</smiles> is an enamide obtained by the formal condensation of 4-methoxyphenylethylamine with trans-caffeic acid. It is isolated from Cuscuta reflexa and displays strong inhibitory activity against alpha-glucosidase (EC 3.2.1.20). It has the role of metabolite . It has the role of EC 3.2.1.20 (alpha-glucosidase) inhibitor . Its functional parent is trans-caffeic acid . Its functional parent is 4-methoxyphenylethylamine . It is also related to or classified as secondary carboxamide  .  It is also related to or classified as catechols  . It is also related to or classified as enamide  . It is also related to or classified as monomethoxybenzene .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)F)C(=O)N(C[C@H]1OC)C)C)C(=O)C4=NC=CN=C4</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)F)C(=O)N(C[C@H]1OC)C)C)C(=O)C4=NC=CN=C4</smiles> is 1-(4-fluorophenyl)-3-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(2-pyrazinyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCC(=O)O[C@@H]1[C@@H]([C@@H]([C@H](C2=CC(=C(C(=C2C3=C(C4=C(C=C13)OCO4)OC)OC)OC)OC)OC(=O)C)C)C</smiles> is a lignan with a dibenzocyclooctadiene skeleton isolated from Kadsura ananosma. It has a role as a plant metabolite. It is an acetate ester, an aromatic ether, a lignan, an organic heterotetracyclic compound, an oxacycle and a propanoate ester.


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCCC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)CC4CC4</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCCC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)CC4CC4</smiles> is N-[(5R,6R,9R)-8-(2-cyclopropyl-1-oxoethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopentanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(O)CC(=O)Oc1c(OC(=O)CCc2ccccc2)c(-c2ccc(O)cc2)c(OC(C)=O)c(OC(C)=O)c1-c1ccc(O)cc1</smiles> <smiles>CC(O)CC(=O)Oc1c(OC(=O)CCc2ccccc2)c(-c2ccc(O)cc2)c(OC(C)=O)c(OC(C)=O)c1-c1ccc(O)cc1</smiles> is A para-terphenyl that consists of 1,4-diphenylbenzene substituted by acetyloxy groups at positions 5' and 6', hydroxy groups at positions 4 and 4'', a (3-phenylpropanoyl)oxy group at position 3' and a (3-hydroxybutanoyl)oxy group at position 2'. It is isolated from the fruit body of the mushroom Paxillus curtisii and exhibits radical scavenging activity. It has the role of metabolite . It has the role of radical scavenger . Its functional parent is 3-hydroxybutyric acid . It is also related to or classified as phenols  . It is also related to or classified as acetate ester  . It is also related to or classified as para-terphenyl .


The molecule <smiles>S(OC=1C=C2O[C@@H]([C@H](O)CC2=C(O)C1)C3=CC(OC)=C(O)C=C3)(O)(=O)=O</smiles> <smiles>S(OC=1C=C2O[C@@H]([C@H](O)CC2=C(O)C1)C3=CC(OC)=C(O)C=C3)(O)(=O)=O</smiles> is 3'-methylepicatechin-7-sulfate. Its functional parent is (-)-epicatechin . It is also related to or classified as catechin  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of trans-2-triacontenoyl-CoA; major species at pH 7.3. It is a conjugate base of a trans-2-triacontenoyl-CoA.


The molecule <smiles>CC(O)CC(=O)Oc1c(OC(=O)CC(C)OC(C)=O)c(-c2ccc(O)cc2)c(OC(C)=O)c(OC(=O)CC(C)OC(C)=O)c1-c1ccc(O)cc1</smiles> <smiles>CC(O)CC(=O)Oc1c(OC(=O)CC(C)OC(C)=O)c(-c2ccc(O)cc2)c(OC(C)=O)c(OC(=O)CC(C)OC(C)=O)c1-c1ccc(O)cc1</smiles> is A para-terphenyl that consists of 1,4-diphenylbenzene substituted by acetyloxy group at position 3', hydroxy groups at positions 4 and 4'' a (3-hydroxybutanoyl)oxy group at position 6' and [3-(acetyloxy)butanoyl]oxy groups at positions 2' and 5' respectively. It is isolated from the fruit body of the mushroom Paxillus curtisii and exhibits radical scavenging activity. It has the role of metabolite . It has the role of radical scavenger . Its functional parent is 3-hydroxybutyric acid . It is also related to or classified as phenols  . It is also related to or classified as acetate ester  . It is also related to or classified as para-terphenyl .


The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O)O[C@H]5C[C@@H](O[C@@H]5COP(=O)(O)O[C@H]6C[C@@H](O[C@@H]6COP(=O)(O)O[C@H]7C[C@@H](O[C@@H]7COP(=O)(O)O[C@H]8C[C@@H](O[C@@H]8COP(=O)(O)O[C@H]9C[C@@H](O[C@@H]9COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1CO)N1C=CC(=NC1=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=CC(=NC1=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=CC(=NC1=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=CC(=NC1=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=CC(=NC1=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=CC(=NC1=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=CC(=NC1=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=CC(=NC1=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=CC(=NC1=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=CC(=NC1=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=CC(=NC1=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=CC(=NC1=O)N)O</smiles> is a 24-residue single-stranded DNA oligonucleotide consisting of an alternating sequence of deoxycytidine and deoxyguanosine residues, all connected by 3'->5' phosphodiester linkages. It forms one strand of the double-stranded DNA oligonucleotide [d(C-G).d(C-G)]12 [synonym d(CG/GC)12].


The molecule <smiles>CC(=O)Oc1c(OC(C)=O)c(-c2ccc(O)cc2)c(OC(=O)CCc2ccccc2)c(OC(C)=O)c1-c1ccc(O)cc1</smiles> <smiles>CC(=O)Oc1c(OC(C)=O)c(-c2ccc(O)cc2)c(OC(=O)CCc2ccccc2)c(OC(C)=O)c1-c1ccc(O)cc1</smiles> is A para-terphenyl that consists of 1,4-diphenylbenzene substituted by acetyloxy groups at positions 3', 5' and 6', hydroxy groups at positions 4 and 4'' and a (3-phenylpropanoyl)oxy group at position 2'. It is isolated from the fruit body of the mushroom Paxillus curtisii and exhibits radical scavenging activity. It has the role of metabolite . It has the role of radical scavenger . It is also related to or classified as phenols  . It is also related to or classified as acetate ester  . It is also related to or classified as 3-phenylpropionate ester , para-terphenyl .


The molecule <smiles>C1CN(CCN1CCCCC2=CNC3=C2C=C(C=C3)C#N)C4=CC5=C(C=C4)OC(=C5)C(=O)N</smiles> is a 1-benzofuran that is 5-(piperazin-1-yl}-1-benzofuran-2-carboxamide having a (5-cyanoindol-3-yl)butyl group attached at position N-4 on the piperazine ring. Used for the treatment of major depressive disorder. It has a role as an antidepressant, a serotonergic agonist and a serotonin uptake inhibitor. It is a member of indoles, a nitrile, a N-arylpiperazine, a N-alkylpiperazine, a member of 1-benzofurans and a monocarboxylic acid amide. It is a conjugate base of a vilazodone(1+).


The molecule <smiles>[O-]Cl(=O)(=O)=O.CN(C)c1ccc2C=c3cc4CCC[N+](CCCC(=O)NCCN5C(=O)C=CC5=O)=c4cc3C(C)(C)c2c1</smiles> <smiles>[O-]Cl(=O)(=O)=O.CN(C)c1ccc2C=c3cc4CCC[N+](CCCC(=O)NCCN5C(=O)C=CC5=O)=c4cc3C(C)(C)c2c1</smiles> is ATTO 610-4. Its functional parent is ATTO 610-2 . It is also related to or classified as dicarboximide  .


The molecule <smiles>CC(=O)Oc1c(OC(C)=O)c(-c2ccc(O)cc2)c(OC(=O)c2ccccc2)c(OC(C)=O)c1-c1ccc(O)cc1</smiles> <smiles>CC(=O)Oc1c(OC(C)=O)c(-c2ccc(O)cc2)c(OC(=O)c2ccccc2)c(OC(C)=O)c1-c1ccc(O)cc1</smiles> is A para-terphenyl that consists of 1,4-diphenylbenzene substituted by acetyloxy groups at positions 3', 5' and 6', hydroxy groups at positions 4 and 4'' and a benzyloxy group at position 2'. It is isolated from the fruit body of the mushroom Paxillus curtisii and exhibits radical scavenging activity. It has the role of metabolite . It has the role of radical scavenger . It is also related to or classified as phenols  .  It is also related to or classified as acetate ester  . It is also related to or classified as benzoate ester , para-terphenyl .


The molecule <smiles>C1(C(=O)[O-])=CC(=C(C(=C1)O)O)O.[Na+]</smiles> <smiles>C1(C(=O)[O-])=CC(=C(C(=C1)O)O)O.[Na+]</smiles> is an organic sodium salt resulting from the replacement of the proton from the carboxy group of gallic acid by a sodium ion. It has the role of antioxidant . It has the role of antineoplastic agent . It has the role of cyclooxygenase 2 inhibitor . It has the role of EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor . It has the role of apoptosis inducer . It has the role of astringent . It has the role of human xenobiotic metabolite . It is also related to or classified as organic sodium salt .


The molecule <smiles>C(CC(=O)N[C@@H](CCC(=O)N)C(=O)O)[C@@H](C(=O)O)N</smiles> is a dipeptide obtained by formal condensation of the gamma-carboxy group of glutamic acid with the amino group of glutamine It has a role as a human metabolite. It derives from a L-glutamic acid and a L-glutamine. It is a conjugate acid of a gamma-Glu-Gln(1-).


The molecule <smiles>CC(C)(C)[S@@](=O)N1CC2=CC(=NC(=C2[C@H]1CCO)C3=CC=CC(=C3)C4=CC=C(C=C4)C#N)C(=O)NCC5=CC=C(C=C5)OC</smiles> <smiles>CC(C)(C)[S@@](=O)N1CC2=CC(=NC(=C2[C@H]1CCO)C3=CC=CC(=C3)C4=CC=C(C=C4)C#N)C(=O)NCC5=CC=C(C=C5)OC</smiles> is (3R)-2-[(R)-tert-butylsulfinyl]-4-[3-(4-cyanophenyl)phenyl]-3-(2-hydroxyethyl)-N-[(4-methoxyphenyl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide. It is also related to or classified as nitrile  . It is also related to or classified as biphenyls .


The molecule <smiles>[H][C@]1(C[C@@]2([H])C(C)(C)[C@H](O)CC[C@]2(C)[C@@]2([H])CC[C@]34C[C@]3(CC[C@@]4([H])[C@@H](C)C[C@@H](O)[C@]3([H])OC3(C)C)[C@]12C)O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>[H][C@]1(C[C@@]2([H])C(C)(C)[C@H](O)CC[C@]2(C)[C@@]2([H])CC[C@]34C[C@]3(CC[C@@]4([H])[C@@H](C)C[C@@H](O)[C@]3([H])OC3(C)C)[C@]12C)O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A triterpenoid saponin that is 24,25-epoxy-13,30-cyclodammarane-3,7,23-triol attached to a 6-O-acetyl-beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. Isolated from Dysoxylum cumingianum it exhibits antileukemic activity. It has the role of antineoplastic agent . It has the role of plant metabolite . It is also related to or classified as beta-D-glucoside  .  It is also related to or classified as epoxide  . It is also related to or classified as secondary alcohol  . It is also related to or classified as acetate ester  . It is also related to or classified as pentacyclic triterpenoid , triterpenoid saponin , monosaccharide derivative .


The molecule <smiles>C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)(C(=O)C[C@@H](C3(C)C)O)C</smiles> is a pentacyclic triterpenoid that is olean-12-ene substituted by a carboxy group at position 28, a beta-hydroxy group at position 3 and an oxo group at position 1. It has been isolated from Juglans sinensis. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a cyclic terpene ketone and a hydroxy monocarboxylic acid. It derives from a hydride of an oleanane.


The molecule <smiles>C1CCC(=CC1)C2=CC=C(C=C2)[C@H]3[C@H](N([C@@H]3C#N)S(=O)(=O)C4=CC=CC=C4)CO</smiles> <smiles>C1CCC(=CC1)C2=CC=C(C=C2)[C@H]3[C@H](N([C@@H]3C#N)S(=O)(=O)C4=CC=CC=C4)CO</smiles> is (2S,3R,4S)-1-(benzenesulfonyl)-3-[4-(1-cyclohexenyl)phenyl]-4-(hydroxymethyl)-2-azetidinecarbonitrile. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>[H][C@]1(C[C@@]2([H])C(C)(C)[C@@H](CC[C@]2(C)[C@@]2([H])CC[C@]34C[C@]3(CC[C@@]4([H])[C@@H](C)C[C@@H](O)[C@]3([H])OC3(C)C)[C@]12C)OC(C)=O)O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>[H][C@]1(C[C@@]2([H])C(C)(C)[C@@H](CC[C@]2(C)[C@@]2([H])CC[C@]34C[C@]3(CC[C@@]4([H])[C@@H](C)C[C@@H](O)[C@]3([H])OC3(C)C)[C@]12C)OC(C)=O)O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A triterpenoid saponin that is 24,25-epoxy-13,30-cyclodammarane-3,7,23-triol esterified to the corresponding acetate at position 3 and attached to a 6-O-acetyl-beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. Isolated from Dysoxylum cumingianum it exhibits antileukemic activity. It has the role of antineoplastic agent . It has the role of plant metabolite . It is also related to or classified as beta-D-glucoside  .  It is also related to or classified as epoxide  . It is also related to or classified as secondary alcohol  . It is also related to or classified as acetate ester  . It is also related to or classified as pentacyclic triterpenoid , triterpenoid saponin , monosaccharide derivative .


The molecule <smiles>CCC(=O)N1C[C@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=NC=CN=C3)OC[C@@H]1C)C)OC)C</smiles> <smiles>CCC(=O)N1C[C@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=NC=CN=C3)OC[C@@H]1C)C)OC)C</smiles> is N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1-oxopropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-pyrazinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1CSCC(N1)C(=O)O</smiles> is a thiomorpholinemonocarboxylic acid having the carboxy group at the 3-position. It is a conjugate acid of a thiomorpholine-3-carboxylate. It is a tautomer of a thiomorpholine-3-carboxylic acid zwitterion.


The molecule <smiles>[H][C@]1(CC[C@]23C[C@]12CC[C@]1([H])[C@@]2(C)CC[C@@H](OC(C)=O)C(C)(C)[C@]2([H])C[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@@]31C)[C@@H](C)C[C@@H](O)[C@H](O)C(C)=C</smiles> <smiles>[H][C@]1(CC[C@]23C[C@]12CC[C@]1([H])[C@@]2(C)CC[C@@H](OC(C)=O)C(C)(C)[C@]2([H])C[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@@]31C)[C@@H](C)C[C@@H](O)[C@H](O)C(C)=C</smiles> is A triterpenoid saponin that is 13,30-cyclodammar-25-ene-3,7,23,24-tetrol esterified to the corresponding acetate at position 3 and attached to a 6-O-acetyl-beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. Isolated from Dysoxylum cumingianum, it exhibits antileukemic activity. It has the role of antineoplastic agent . It has the role of plant metabolite . It is also related to or classified as beta-D-glucoside  .  It is also related to or classified as secondary alcohol  . It is also related to or classified as acetate ester  . It is also related to or classified as pentacyclic triterpenoid , triterpenoid saponin , monosaccharide derivative .


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCC3)C(=O)N(C[C@H]1OC)C)C)CC4CCCCC4</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCC3)C(=O)N(C[C@H]1OC)C)C)CC4CCCCC4</smiles> is N-[(5S,6S,9R)-8-(cyclohexylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide.  It is also related to or classified as lactam  . It is also related to or classified as cyclobutanes , azamacrocycle .


The molecule <smiles>CC(CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)CCOP(=O)(O)OP(=O)(O)OC1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)NC(=O)C)O)NC(=O)C</smiles> is a dolichyl diphosphooligosaccharide in which the oligosaccharide moiety is the Man7GlcNAc2 branched nonasaccharide alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc. It is a conjugate acid of an alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)(2-).


The molecule <smiles>[H][C@]1(CC[C@]23C[C@]12CC[C@]1([H])[C@@]2(C)CC[C@@H](OC(C)=O)C(C)(C)[C@]2([H])C[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@@]31C)[C@@H](C)C[C@@H](O)[C@H](O)C(C)(C)OC</smiles> <smiles>[H][C@]1(CC[C@]23C[C@]12CC[C@]1([H])[C@@]2(C)CC[C@@H](OC(C)=O)C(C)(C)[C@]2([H])C[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@@]31C)[C@@H](C)C[C@@H](O)[C@H](O)C(C)(C)OC</smiles> is A triterpenoid saponin that is 25-methoxy-13,30-cyclodammarane-3,7,23,24-tetrol esterified to the coressponding acetate ester at position 3 and attached to a 6-O-acetyl-beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. Isolated from Dysoxylum cumingianum, it exhibits antileukemic activity. It has the role of antineoplastic agent . It has the role of plant metabolite . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as ether  .  It is also related to or classified as secondary alcohol  . It is also related to or classified as acetate ester  . It is also related to or classified as pentacyclic triterpenoid , triterpenoid saponin , monosaccharide derivative .


The molecule <smiles>C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)C4=CC=CC=C4)C(=O)N(C[C@H]1OC)C)C</smiles> <smiles>C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)C4=CC=CC=C4)C(=O)N(C[C@H]1OC)C)C</smiles> is N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-phenylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](CC1=CC=CC=C1)C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](C(C)CC)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](C)C(=O)OC</smiles> is a lipopeptide consisting of the methyl ester of a D-Phe-N-Me-L-Val-L-Ile-L-Phe-L-Ala hexapeptide, to the nitrogen of the D-phenylalanine residue of which is linked a C20 (icosanoyl) fatty-acyl chain. It is a major cell wall lipopeptide of Mycobacterium avium ssp. paratuberculosis (MAP), the causative agent of Johne's disease in cattle and other ruminants. It has a role as an antigen. It is a lipopeptide and a methyl ester.


The molecule <smiles>[H][C@]1(C[C@@]2([H])C(C)(C)[C@@H](CC[C@]2(C)[C@@]2([H])CC[C@]34C[C@]3(CC[C@@]4([H])[C@@H](C)C[C@@H](O)[C@H](O)C(C)(C)O)[C@]12C)OC(C)=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>[H][C@]1(C[C@@]2([H])C(C)(C)[C@@H](CC[C@]2(C)[C@@]2([H])CC[C@]34C[C@]3(CC[C@@]4([H])[C@@H](C)C[C@@H](O)[C@H](O)C(C)(C)O)[C@]12C)OC(C)=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A triterpenoid saponin that is 13,30-cyclodammarane-3,7,23,24,25-pentol esterified to the corresponding acetate at position 3 and attached to a beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. Isolated from Dysoxylum cumingianum, it exhibits antileukemic activity. It has the role of antineoplastic agent . It has the role of plant metabolite . It is also related to or classified as beta-D-glucoside  .  It is also related to or classified as secondary alcohol  . It is also related to or classified as acetate ester  . It is also related to or classified as pentacyclic triterpenoid , triterpenoid saponin , monosaccharide derivative .


The molecule <smiles>CC(=O)CCC(CO)C1=C(C=C2C(=C1O)C(=O)C3=C(C2=O)C=C(C=C3O)O)O</smiles> is the tricyclic anthraquinone form of versicolorone. It is a versicolorone and a tetrahydroxyanthraquinone. It is a conjugate acid of a versicolorone(1-).


The molecule <smiles>[H][C@]1(CC[C@]23C[C@]12CC[C@]1([H])[C@@]2(C)CC[C@@H](OC(C)=O)C(C)(C)[C@]2([H])C[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@@]31C)[C@@H](C)C[C@@H](O)[C@H](O)C(C)(C)O</smiles> <smiles>[H][C@]1(CC[C@]23C[C@]12CC[C@]1([H])[C@@]2(C)CC[C@@H](OC(C)=O)C(C)(C)[C@]2([H])C[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@@]31C)[C@@H](C)C[C@@H](O)[C@H](O)C(C)(C)O</smiles> is A triterpenoid saponin that is 13,30-cyclodammarane-3,7,23,24,25-pentol esterified to the corresponding acetate at position 3 and attached to a 6-O-acetyl-beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. Isolated from Dysoxylum cumingianum, it exhibits antileukemic activity. It has the role of antineoplastic agent . It has the role of plant metabolite . It is also related to or classified as beta-D-glucoside  .  It is also related to or classified as secondary alcohol  . It is also related to or classified as acetate ester  . It is also related to or classified as pentacyclic triterpenoid , triterpenoid saponin , monosaccharide derivative .


The molecule <smiles>CCC(=O)N1C[C@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CC3)OC[C@H]1C)C)OC)C</smiles> <smiles>CCC(=O)N1C[C@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CC3)OC[C@H]1C)C)OC)C</smiles> is N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1-oxopropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CO)C(=O)O)N</smiles> is a dipeptide that is the N-(L-phenylalanyl) derivative of L-serine. It has a role as a metabolite. It derives from a L-phenylalanine and a L-serine.


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=NC=CN=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)COC</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=NC=CN=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)COC</smiles> is N-[(5R,6R,9R)-5-methoxy-8-(2-methoxy-1-oxoethyl)-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-pyrazinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=NC=CS3</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=NC=CS3</smiles> is N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-thiazolylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>OC[C@H]1O[C@@H](Oc2cc3oc(-c4ccc(O)c(O)c4)c(O)c(=O)c3c(O)c2Cc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](Oc2cc3oc(-c4ccc(O)c(O)c4)c(O)c(=O)c3c(O)c2Cc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A flavonol 7-O-beta-D-glucoside that is quercetin substituted by a p-hydroxybenzyl group at position 6 and a beta-D-glucopyranosyl moiety at position 7 via a glycosidic linkage. It is isolated from the root barks of Cudrania tricuspidata and exhibits radical scavenging effects against 1, 1-diphenyl-2-picrylhydrazyl (DPPH) and anti-lipid peroxidation efficacy on human low-density lipoprotein by TBARS assay. It has the role of metabolite . It has the role of radical scavenger . Its functional parent is quercetin . It is also related to or classified as flavonol 7-O-beta-D-glucoside  . It is also related to or classified as monosaccharide derivative .


The molecule <smiles>C1=CN2C(=O)C3=C(NC2=N1)N=CN3</smiles> is a nucleobase analogue obtained by addition of an etheno group across positions 1 and N2 of guanine. It is an imidazopurine and a nucleobase analogue. It derives from a guanine.


The molecule <smiles>[O-]Cl(=O)(=O)=O.CN(C)c1ccc2C=c3cc4C(C)=CC(C)(C)[N+](CCCC(=O)ON5C(=O)CCC5=O)=c4cc3C(C)(C)c2c1</smiles> <smiles>[O-]Cl(=O)(=O)=O.CN(C)c1ccc2C=c3cc4C(C)=CC(C)(C)[N+](CCCC(=O)ON5C(=O)CCC5=O)=c4cc3C(C)(C)c2c1</smiles> is ATTO 635-3. Its functional parent is ATTO 635-2 . It is also related to or classified as pyrrolidinone .