The molecule <smiles>CN1C2=C(C=C(C=C2)C(=O)N(CCC(=O)O)C3=CC=CC=N3)N=C1CNC4=CC=C(C=C4)C(=N)N</smiles> is an aromatic amide obtained by formal condensation of the carboxy group of 2-{[(4-carbamimidoylphenyl)amino]methyl}-1-methyl-1H-benzimidazole-5-carboxylic acid with the secondary amoino group of N-pyridin-2-yl-beta-alanine. The active metabolite of the prodrug dabigatran etexilate, it acts as an anticoagulant which is used for the prevention of stroke and systemic embolism. It has a role as an anticoagulant, an EC 3.4.21.5 (thrombin) inhibitor and an EC 1.10.99.2 [ribosyldihydronicotinamide dehydrogenase (quinone)] inhibitor. It is an aromatic amide, a member of benzimidazoles, a carboxamidine, a member of pyridines and a beta-alanine derivative.


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)CCC(F)(F)F</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)CCC(F)(F)F</smiles> is N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-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>CC[C@@H]1CC(=O)c2c(C1)cc(O)c1C(=O)c3c(O)cccc3C(=O)c21</smiles> <smiles>CC[C@@H]1CC(=O)c2c(C1)cc(O)c1C(=O)c3c(O)cccc3C(=O)c21</smiles> is A carbopolycyclic compound that is 3,4-dihydrotetraphene-1,7,12(2H)-trione substituted by hydroxy groups at positions 6 and 8 and an ethyl group at position 3 (the S stereoisomer). It is isolated from the culture broth of Nocardia brasiliensis and exhibits antibacterial activity against Gram-positive bacteria. It is also active against the multiple drug-resistant P388/ADR tumour cells. 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 is also related to or classified as p-quinones , polyphenol , carbopolycyclic compound .


The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@@]23[C@]4([C@@](C2)([C@@]5(O[C@]4(O[C@]3(C5)C)[H])OS(O)(=O)=O)[H])COC(C6=CC=CC=C6)=O</smiles> <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@@]23[C@]4([C@@](C2)([C@@]5(O[C@]4(O[C@]3(C5)C)[H])OS(O)(=O)=O)[H])COC(C6=CC=CC=C6)=O</smiles> is A monoterpene glycoside with formula C23H28O14S, originally isolated from the roots of Paeonia lactiflora. It has the role of plant metabolite . Its functional parent is paeoniflorin . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as bridged compound , benzoate ester , cyclic acetal , monoterpene glycoside .


The molecule <smiles>[H][N+]([H])(CC[N+]([H])([H])C[C@]1(C)CCC[C@]2(C)c3ccc(cc3CC[C@@]12[H])C(C)C)C[C@]1(C)CCC[C@]2(C)c3ccc(cc3CC[C@@]12[H])C(C)C</smiles> <smiles>[H][N+]([H])(CC[N+]([H])([H])C[C@]1(C)CCC[C@]2(C)c3ccc(cc3CC[C@@]12[H])C(C)C)C[C@]1(C)CCC[C@]2(C)c3ccc(cc3CC[C@@]12[H])C(C)C</smiles> is hydrabamine(2+). It is a conjugate acid of hydrabamine(1+) . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>CC1C(CC(C(O1)OC(C)CCCCCC/C=C/C(=O)O)O)O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E,10R)-10-hydroxyundec-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an alpha,beta-unsaturated monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (2E,10R)-10-hydroxyundec-2-enoic acid. It is a conjugate acid of an ascr#17(1-).


The molecule <smiles>[H][C@]12C\C=C/C[C@@]3([H])O[C@@]4([H])C=C[C@@]5([H])O[C@@]6([H])[C@H](O)[C@@]7([H])O[C@H](C=CC[C@]7([H])O[C@]6([H])C[C@]5([H])O[C@]4([H])C=C[C@]3([H])O[C@]1([H])C[C@@H](O)[C@]1(C)O[C@]3([H])C[C@H](C)C[C@]4([H])O[C@]5([H])[C@@H](C)[C@H](O)[C@]6([H])O[C@]7(CCCO7)[C@@H](C)[C@H](C)[C@@]6([H])O[C@@]5([H])C[C@@]4([H])O[C@@]3([H])C[C@@]1([H])O2)\C=C\C=C</smiles> <smiles>[H][C@]12C\C=C/C[C@@]3([H])O[C@@]4([H])C=C[C@@]5([H])O[C@@]6([H])[C@H](O)[C@@]7([H])O[C@H](C=CC[C@]7([H])O[C@]6([H])C[C@]5([H])O[C@]4([H])C=C[C@]3([H])O[C@]1([H])C[C@@H](O)[C@]1(C)O[C@]3([H])C[C@H](C)C[C@]4([H])O[C@]5([H])[C@@H](C)[C@H](O)[C@]6([H])O[C@]7(CCCO7)[C@@H](C)[C@H](C)[C@@]6([H])O[C@@]5([H])C[C@@]4([H])O[C@@]3([H])C[C@@]1([H])O2)\C=C\C=C</smiles> is A ciguatoxin comprising a sequence of twelve trans-fused six-, seven-, eight- and nine-membered oxacycles and a spiro-fused tetrahydrofuran substituted by a (1E)-buta-1,3-dien-1-yl side chain. It is isolated from Gambierdiscus toxicus. It has the role of metabolite . It is also related to or classified as ciguatoxin .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCC/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 (2E,11Z,14Z,17Z,20Z,23Z)-hexacosahexaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,11Z,14Z,17Z,20Z,23Z)-hexacosahexaenoyl-CoA.


The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN[C@@H](CO2)C)C)OC)C</smiles> <smiles>CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN[C@@H](CO2)C)C)OC)C</smiles> is N-[(5R,6S,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]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC[C@@H]1CC(=O)c2c(C1)cc(O)c1C(=O)c3c(O[C@H]4C[C@@H](N)[C@@H](O)[C@H](C)O4)cccc3C(=O)c21</smiles> <smiles>CC[C@@H]1CC(=O)c2c(C1)cc(O)c1C(=O)c3c(O[C@H]4C[C@@H](N)[C@@H](O)[C@H](C)O4)cccc3C(=O)c21</smiles> is A carbopolycyclic compound that is (3S)-3-ethyl-6,8-dihydroxy-3,4-dihydrotetraphene-1,7,12(2H)-trione substituted at position 8 by a 3-amino-2,3,6-trideoxy-alpha-L-ribo-hexopyranosyl group. It is isolated from the culture broth of Nocardia brasiliensis and exhibits antibacterial activity against Gram-positive bacteria. It is also active against the multiple drug-resistant P388/ADR tumour cells. 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 is also related to or classified as phenols  . It is also related to or classified as p-quinones , carbopolycyclic compound , deoxy hexoside , aminoglycoside .


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@H]1OC)C)C)C(=O)C4=CC=CC=C4</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@H]1OC)C)C)C(=O)C4=CC=CC=C4</smiles> is N-[(5S,6R,9S)-8-benzoyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-oxanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCCOC[C@H](COP(=O)(O)O)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a 1-alkyl-2-acyl-sn-glycerol 3-phosphate in which the alkyl and the acyl groups at positions 1 and 2 are specified as 9Z-octadecenyl and arachidonoyl respectively. It derives from an arachidonic acid. It is a conjugate acid of a 1-(9Z-octadecenyl)-2-arachidonoyl-sn-glycero-3-phosphate(2-).


The molecule <smiles>CCCC(C)(CCO)S</smiles> is a primary alcohol that is hexan-1-ol which is substituted by a methyl group and a thiol group at position 3. It is the odor component of human axilla sweat and the major species at pH 7.3. It has a role as a human metabolite. It is a thiol, a primary alcohol and a volatile organic compound. It derives from a hexan-1-ol.


The molecule <smiles>C[C@@H](C[C@@H](C)\C=C(/C)C[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc1c(Br)[nH]c2ccccc12)C(N)=O)OC(=O)CC(=O)c1ccc(O)c(O)c1</smiles> <smiles>C[C@@H](C[C@@H](C)\C=C(/C)C[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc1c(Br)[nH]c2ccccc12)C(N)=O)OC(=O)CC(=O)c1ccc(O)c(O)c1</smiles> is A  depsipeptide isolated from Jaspis splendens. It has the role of antineoplastic agent . It has the role of animal metabolite . It has the role of marine metabolite . It is also related to or classified as depsipeptide  .  It is also related to or classified as carboxylic ester  . It is also related to or classified as catechols  . It is also related to or classified as organobromine compound  . It is also related to or classified as indoles .


The molecule <smiles>N1=S=NS1</smiles> is an inorganic heterocyclic compound with formula N2S(2) and consisting of alternating sulfur and nitrogen atoms making up a 4-membered ring structure that is that is virtually square and planar. It is shock-sensitive and decomposes explosively above 30℃. It is an inorganic heterocyclic compound, a sulfur molecular entity and a nitride.


The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is an amino disaccharide consisting of a 2-acetamido-2-deoxy-alpha-D-glucopyranose residue and a 2-acetamido-2-deoxy-D-glucopyranose residue joined in sequence by a (1->4) glycosidic bond. Its functional parent is N-acetyl-alpha-D-glucosamine . Its functional parent is N-acetyl-D-glucosamine . It is also related to or classified as acetamides , amino disaccharide , glucosamine oligosaccharide .


The molecule <smiles>[H][C@]12C[C@@H](O)C[C@@H](CCC[C@H](O)[C@]3([H])O[C@@]3([H])[C@H](C)[C@]([H])(OC(=O)\C=C\C[C@H](O)C[C@H](O)C[C@@H](O)CC[C@@H](C)[C@H](O)C[C@](O)(O1)[C@H](O)[C@@H](O)C2)[C@@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)O[C@H]1C[C@H](OC)[C@H](OC)[C@H](C)O1)OC(=O)C(CCCC)C(=O)OC</smiles> <smiles>[H][C@]12C[C@@H](O)C[C@@H](CCC[C@H](O)[C@]3([H])O[C@@]3([H])[C@H](C)[C@]([H])(OC(=O)\C=C\C[C@H](O)C[C@H](O)C[C@@H](O)CC[C@@H](C)[C@H](O)C[C@](O)(O1)[C@H](O)[C@@H](O)C2)[C@@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)O[C@H]1C[C@H](OC)[C@H](OC)[C@H](C)O1)OC(=O)C(CCCC)C(=O)OC</smiles> is A 32-membered macrolide antibiotic isolated from the fermentation broth of Nocardia brasiliensis. It exhibits antifungal activity. It has the role of metabolite . It has the role of antifungal agent .  It is also related to or classified as methyl ester  . It is also related to or classified as epoxide  . It is also related to or classified as macrolide antibiotic , deoxy hexoside .


The molecule <smiles>C1[C@@H]([C@H](OC2=C1C(=CC(=C2[C@H]3[C@@H]([C@H](OC4=C3C=CC(=C4)O)C5=CC(=C(C(=C5)O)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O</smiles> is a ring assembly that consists of robinetinidol attached to a (+)-catechin unit resulting in a bond between C-4 of the pyran ring and C-8 of the benzopyran ring. It is isolated from Acacia mearnsii. It has a role as a metabolite. It is a catechin and a ring assembly. It derives from a robinetinidol and a (+)-catechin.


The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)OP(=O)([O-])[O-])O)O)O)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a 1-phosphatidyl-1D-myo-inositol 5-phosphate(3-) obtained by deprotonation of the phosphate OH groups of 1,2-dilinoleoyl-sn-glycero-3-phospho-1D-myo-inositol 5-phosphate; major species at pH 7.3. It is a conjugate base of a 1,2-dilinoleoyl-sn-glycero-3-phospho-1D-myo-inositol 5-phosphate.


The molecule <smiles>C[C@H]1C[C@@H](C)\C=C(C)\C[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc2c(Br)[nH]c3ccccc23)C(=O)N\C(=C/C(=O)O1)c1ccc(O)c(O)c1</smiles> <smiles>C[C@H]1C[C@@H](C)\C=C(C)\C[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc2c(Br)[nH]c3ccccc23)C(=O)N\C(=C/C(=O)O1)c1ccc(O)c(O)c1</smiles> is A cyclodepsipeptide isolated from Jaspis splendens. It has the role of antineoplastic agent . It has the role of animal metabolite . It has the role of marine metabolite .  It is also related to or classified as catechols  . It is also related to or classified as cyclodepsipeptide  . It is also related to or classified as organobromine compound  . It is also related to or classified as indoles .


The molecule <smiles>C[C@H]([C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)O)N)O</smiles> is a tripeptide composed of two L-threonine units and L-aspartic acid joined by peptide linkages. It has a role as a metabolite. It derives from a L-threonine and a L-aspartic acid.


The molecule <smiles>[K+].[K+].[H]C(C=C([H])C1=[N+](CC)c2ccc3c(cc(cc3c2C1(C)C)S([O-])(=O)=O)S([O-])(=O)=O)=CC([H])=C1N(CCCCS([O-])(=O)=O)c2ccc(cc2C1(C)C)C(O)=O</smiles> <smiles>[K+].[K+].[H]C(C=C([H])C1=[N+](CC)c2ccc3c(cc(cc3c2C1(C)C)S([O-])(=O)=O)S([O-])(=O)=O)=CC([H])=C1N(CCCCS([O-])(=O)=O)c2ccc(cc2C1(C)C)C(O)=O</smiles> is NIR-2 dye. It has the role of fluorochrome . It is also related to or classified as cyanine dye , organic potassium salt .


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(=O)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(=O)C)C</smiles> is N-[(4R,7R,8R)-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]ethanesulfonamide. 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](O)C[C@@H](CCC[C@H](O)[C@]3([H])O[C@@]3([H])[C@H](C)[C@]([H])(OC(=O)\C=C\C[C@H](O)C[C@H](O)C[C@@H](O)CC[C@@H](C)[C@H](O)C[C@](O)(O1)[C@H](O)[C@@H](O)C2)[C@@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)O[C@H]1C[C@H](OC(=O)CCCC)[C@H](O)[C@H](C)O1)OC(=O)CC(O)=O</smiles> <smiles>[H][C@]12C[C@@H](O)C[C@@H](CCC[C@H](O)[C@]3([H])O[C@@]3([H])[C@H](C)[C@]([H])(OC(=O)\C=C\C[C@H](O)C[C@H](O)C[C@@H](O)CC[C@@H](C)[C@H](O)C[C@](O)(O1)[C@H](O)[C@@H](O)C2)[C@@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)O[C@H]1C[C@H](OC(=O)CCCC)[C@H](O)[C@H](C)O1)OC(=O)CC(O)=O</smiles> is A 32-membered macrolide antibiotic isolated from the fermentation broth of Nocardia brasiliensis. It exhibits antifungal and immunosuppressive activity. It has the role of metabolite . It has the role of immunosuppressive agent . It has the role of antifungal agent .  It is also related to or classified as epoxide  . It is also related to or classified as macrolide antibiotic , deoxy hexoside , malonate ester .


The molecule <smiles>OC(=O)CCCCCNc1ccc([N+]([O-])=O)c2nonc12</smiles> <smiles>OC(=O)CCCCCNc1ccc([N+]([O-])=O)c2nonc12</smiles> is A benzoxadiazole that is 2,1,3-benzoxadiazole  which is substituted at positions 4 and 7 by (5-carboxypentyl)amino and nitro groups, respectively. It has the role of fluorochrome . It is also related to or classified as C-nitro compound , epsilon-amino acid , benzoxadiazole , secondary amino compound .


The molecule <smiles>C1=C(NC=N1)C[C@@H](C(=O)N[C@@H](CC2=CN=CN2)C(=O)O)N</smiles> is a dipeptide formed from two L-histidine residues. It has a role as a Mycoplasma genitalium metabolite. It derives from a L-histidine.


The molecule <smiles>CC1(C=CC2=CC3=C(C=C2O1)OC[C@@]4([C@H]3OC5=C4C=CC(=C5)O)O)C</smiles> is a benzofuropyranochromene that is 3H,7H-[1]benzofuro[3,2-c]pyrano[3,2-g]chromene substituted at positions 7a and 10 by hydroxy groups and at position 3 by a gem-dimethyl group. It has a role as a phytoalexin.


The molecule <smiles>C[C@H]1C[C@@H](C)\C=C(C)\C[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc2c(Br)[nH]c3ccccc23)C(=O)N[C@H](CC(=O)O1)c1ccc(O)c(O)c1</smiles> <smiles>C[C@H]1C[C@@H](C)\C=C(C)\C[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc2c(Br)[nH]c3ccccc23)C(=O)N[C@H](CC(=O)O1)c1ccc(O)c(O)c1</smiles> is A  cyclodepsipeptide isolated from Jaspis splendens. It has the role of antineoplastic agent . It has the role of animal metabolite . It has the role of marine metabolite .  It is also related to or classified as catechols  . It is also related to or classified as cyclodepsipeptide  . It is also related to or classified as organobromine compound  . It is also related to or classified as indoles .


The molecule <smiles>[H]C(=CC(Cl)=C([H])C(O)=O)C(O)=O</smiles> <smiles>[H]C(=CC(Cl)=C([H])C(O)=O)C(O)=O</smiles> is A monochloromuconic acid carrying a chloro group at position 3. It is also related to or classified as monochloromuconic acid .


The molecule <smiles>CC(C)N1C2=CC=CC=C2C(=C1/C=C/[C@H](C[C@@H](CC(=O)O)O)O)C3=CC=C(C=C3)F</smiles> is a (6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid diastereoisomer in which both chiral centres have S configuration. It is an enantiomer of a (3R,5R,6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid.


The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)C(=O)C3=CN=CC=C3)C</smiles> <smiles>CCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)C(=O)C3=CN=CC=C3)C</smiles> is N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(3-pyridinyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@@]1(C[C@]2(C)[C@]([H])(CC[C@@]3(C)[C@H](C[C@H](OC)[C@H](N)C(O)=O)C(C)=CC[C@]23[H])C(C)(C)[C@@H]1O)O[C@@H]1O[C@@H](C)[C@H](OC(=O)c2cccc(O)c2)[C@@H](O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H]1O</smiles> <smiles>[H][C@@]1(C[C@]2(C)[C@]([H])(CC[C@@]3(C)[C@H](C[C@H](OC)[C@H](N)C(O)=O)C(C)=CC[C@]23[H])C(C)(C)[C@@H]1O)O[C@@H]1O[C@@H](C)[C@H](OC(=O)c2cccc(O)c2)[C@@H](O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H]1O</smiles> is A diterpenoid antibiotic isolated from the culture broth of Nocardia brasiliensis IFM0406. It exhibits antitumour  and strong immunosuppressive activity. It has the role of antimicrobial agent . It has the role of antineoplastic agent . It has the role of immunosuppressive agent . It has the role of bacterial metabolite . It is also related to or classified as diterpenoid  . It is also related to or classified as N-acetyl-D-glucosaminide  . It is also related to or classified as phenols  . It is also related to or classified as benzoate ester , carbotricyclic compound , non-proteinogenic alpha-amino acid .


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(=O)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(=O)C)C</smiles> is N-[(4S,7S,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]ethanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H](C1=CN=C(C=C1)C(F)(F)F)[S@](=NC#N)(=O)C</smiles> is a [methyl(oxido){1-[6-(trifluoromethyl)pyridin-3-yl]ethyl}-lambda(6)-sulfanylidene]cyanamide that has R configuration at both the sulfur atom and at the carbon attached to position 3 of the pyridine ring. It is an enantiomer of a (SC,SS)-sulfoxaflor.


The molecule <smiles>C[C@H](O)C[C@@H](C)\C=C(/C)C[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc1c(Br)[nH]c2ccccc12)C(N)=O</smiles> <smiles>C[C@H](O)C[C@@H](C)\C=C(/C)C[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc1c(Br)[nH]c2ccccc12)C(N)=O</smiles> is A depsipeptide isolated from Jaspis splendens. It has the role of antineoplastic agent . It has the role of animal metabolite . It has the role of marine metabolite . It is also related to or classified as depsipeptide  .  It is also related to or classified as organobromine compound  . It is also related to or classified as indoles .


The molecule <smiles>C(=C/C(=O)[O-])\\C(=C/C(=O)C(=O)[O-])\\[N+](=O)[O-]</smiles> is a dicarboxylic acid dianion obtained by deprotonation of the carboxy groups of 4-nitro-6-oxohepta-2,4-dienedioic acid; major species at pH 7.3. It is a conjugate base of a 4-nitro-6-oxohepta-2,4-dienedioic acid.


The molecule <smiles>[C@H]1([C@H]([C@@H](O[C@]2(O[C@@H]([C@H]([C@@H]([C@H]2O)O)O)COC(C3=C(C=C(C=C3O)O)C)=O)[H])O[C@@H]([C@H]1O)COC(=O)C4=C(C=C(C=C4O)O)C)O)O</smiles> <smiles>[C@H]1([C@H]([C@@H](O[C@]2(O[C@@H]([C@H]([C@@H]([C@H]2O)O)O)COC(C3=C(C=C(C=C3O)O)C)=O)[H])O[C@@H]([C@H]1O)COC(=O)C4=C(C=C(C=C4O)O)C)O)O</smiles> is A glycosyl glycoside derivative that consists of alpha,alpha-trehalose substituted at positions 6 and 6' by O-2,4-dihydroxy-6-methylbenzoyl groups. It is isolated from the culture broth of actinomycete, Nonomuraea, and has antitumor activity. It has the role of metabolite . It has the role of antimicrobial agent . Its functional parent is alpha,alpha-trehalose . Its functional parent is o-orsellinic acid . It is also related to or classified as resorcinols , benzoate ester , glycosyl glycoside derivative .


The molecule <smiles>[H][C@@]1(CCCO1)C1=C(N2C(=O)[C@@]([H])([C@H](C)O)[C@@]2([H])S1)C(O)=O</smiles> <smiles>[H][C@@]1(CCCO1)C1=C(N2C(=O)[C@@]([H])([C@H](C)O)[C@@]2([H])S1)C(O)=O</smiles> is 6beta-[(S)-1-hydroxyethyl]-2-[(R)-tetrahydrofuran-2-yl]pen-2-em-3-carboxylic acid. It is a conjugate acid of 6beta-[(S)-1-hydroxyethyl]-2-[(R)-tetrahydrofuran-2-yl]pen-2-em-3-carboxylate . It is also related to or classified as faropenem  .


The molecule <smiles>O(C(=O)C1=CC(O)=C(O)C(O)=C1)C[C@H]2O[C@@H](O[C@@]34[C@]5([C@@](C3)([C@H](O)C[C@@]4(OC5=O)C)[H])COC(=O)C6=CC=CC=C6)[C@H](O)[C@@H](O)[C@@H]2O</smiles> <smiles>O(C(=O)C1=CC(O)=C(O)C(O)=C1)C[C@H]2O[C@@H](O[C@@]34[C@]5([C@@](C3)([C@H](O)C[C@@]4(OC5=O)C)[H])COC(=O)C6=CC=CC=C6)[C@H](O)[C@@H](O)[C@@H]2O</smiles> is A monoterpene glycoside that is albiflorin carrying a galloyl substituent at position 6. Isolated from the roots of Paeonia lactiflora. It has the role of androgen antagonist . It has the role of antineoplastic agent . It has the role of plant metabolite . Its functional parent is albiflorin . 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 gamma-lactone  . It is also related to or classified as bridged compound , gallate ester , monoterpene glycoside .


The molecule <smiles>O[C@@H]1C([C@]2([C@@]([C@@]3([C@]([C@]4(C([C@]5([C@@](CC4)(CC[C@H]([C@]5(O)C)C)C(O)=O)[H])=CC3)C)(CC2)C)[H])(C[C@H]1O)C)[H])(CO)CO</smiles> <smiles>O[C@@H]1C([C@]2([C@@]([C@@]3([C@]([C@]4(C([C@]5([C@@](CC4)(CC[C@H]([C@]5(O)C)C)C(O)=O)[H])=CC3)C)(CC2)C)[H])(C[C@H]1O)C)[H])(CO)CO</smiles> is A pentacyclic triterpenoid that is urs-12-ene carrying a carboxy substituent at position 28 as well as five hydroxy substituents at positions 2, 3, 19, 23 and 24 (the 2alpha,3beta stereoisomer). It has the role of plant metabolite .   It is also related to or classified as pentol  . It is also related to or classified as pentacyclic triterpenoid , hydroxy monocarboxylic acid .


The molecule <smiles>C1=CC(=CC=C1C(=CCl)C2=CC=C(C=C2)Cl)Cl</smiles> is a chlorophenylethylene that is chloroethene in which the methylene hydrogens are replaced by 4-chlorophenyl groups. It has a role as an environmental contaminant. It is a member of monochlorobenzenes and a chlorophenylethylene.


The molecule <smiles>CCOC(=O)C[C@@H](NC(=O)[C@@H](Cc1c(Br)[nH]c2ccccc12)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)C\C(C)=C\[C@H](C)C[C@H](C)O)c1ccc(O)cc1</smiles> <smiles>CCOC(=O)C[C@@H](NC(=O)[C@@H](Cc1c(Br)[nH]c2ccccc12)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)C\C(C)=C\[C@H](C)C[C@H](C)O)c1ccc(O)cc1</smiles> is A depsipeptide isolated from Jaspis splendens. It has the role of antineoplastic agent . It has the role of animal metabolite . It has the role of marine metabolite . It is also related to or classified as depsipeptide  . It is also related to or classified as ethyl ester  .  It is also related to or classified as phenols  . It is also related to or classified as organobromine compound  . It is also related to or classified as indoles .


The molecule <smiles>C1=CC=C(C=C1)OC2=CC=CC(=C2)CO</smiles> is a member of the class of benzyl alcohols that is benzyl alcohol bearing a phenoxy substituent at C-3. It is a metbaolite of the insecticide permethrin. It has a role as a marine xenobiotic metabolite. It is a member of benzyl alcohols and an aromatic ether.


The molecule <smiles>CC1(C)Oc2c(C=C1)c(O)c1c(oc3c(O)cccc3c1=O)c2C(C)(C)C=C</smiles> <smiles>CC1(C)Oc2c(C=C1)c(O)c1c(oc3c(O)cccc3c1=O)c2C(C)(C)C=C</smiles> is A member of the class of pyranoxanthones that is  2H,6H-pyrano[3,2-b]xanthen-6-one substituted by hydroxy groups at positions 5 and 10, geminal methyl groups at position 2 and a 2-methylbut-3-en-2-yl group at position 12. It is isolated from the roots of Calophyllum blancoi and exhibits antiviral activity against coronavirus. It has the role of antiviral agent . It has the role of metabolite . It is also related to or classified as polyphenol , pyranoxanthones .


The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@@H](CO2)C)C(=O)C3CC3)C)OC)C</smiles> <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@@H](CO2)C)C(=O)C3CC3)C)OC)C</smiles> is N-[(5R,6S,9R)-8-[cyclopropyl(oxo)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(C)(C)c1onc(O)c1C[C@H](N)C(O)=O</smiles> <smiles>CC(C)(C)c1onc(O)c1C[C@H](N)C(O)=O</smiles> is A non-proteinogenic L-alpha-amino acid that is L-alanine in which one of the methyl hydrogens is replaced by a 5-tert-butyl-3-hydroxy-isooxazol-4-yl group. It has the role of metabolite . It is also related to or classified as isoxazoles  . It is also related to or classified as non-proteinogenic L-alpha-amino acid .


The molecule <smiles>C(CSC[C@@H](C(=O)[O-])[NH3+])[C@@H](C(=O)[O-])[NH3+]</smiles> is dizwitterionic form of L-cystathionine arising from transfer of two protons from the carboxy to the amino groups; major species at pH 7.3. It is a tautomer of a L-cystathionine.


The molecule <smiles>COC(=O)C[C@@H](NC(=O)[C@@H](Cc1c(Br)[nH]c2ccccc12)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)C\C(C)=C\[C@H](C)C[C@H](C)O)c1ccc(O)cc1</smiles> <smiles>COC(=O)C[C@@H](NC(=O)[C@@H](Cc1c(Br)[nH]c2ccccc12)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)C\C(C)=C\[C@H](C)C[C@H](C)O)c1ccc(O)cc1</smiles> is A depsipeptide isolated from Jaspis splendens. It has the role of antineoplastic agent . It has the role of animal metabolite . It has the role of marine metabolite . It is also related to or classified as depsipeptide  .  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 organobromine compound  . It is also related to or classified as indoles .


The molecule <smiles>CCCCN(CCCC)C1=NC(=NC2=CC=CC=C21)C3=CC=NC=C3</smiles> is a member of the class of quinazolines that is quinazoline which is substituted at positions 2 and 4 by pyridin-4-yl and dibutylnitrilo groups, respectively. It is a member of quinazolines, a tertiary amino compound and a member of pyridines.


The molecule <smiles>[H][C@@]1(CC=C(C)[C@]2([H])[C@@]1([H])[C@]1([H])C(=O)[C@@]3(O[C@]21c1ccccc1)C(=O)OC[C@@]3(C)C=C)[C@H](C)CCC=C(C)C</smiles> <smiles>[H][C@@]1(CC=C(C)[C@]2([H])[C@@]1([H])[C@]1([H])C(=O)[C@@]3(O[C@]21c1ccccc1)C(=O)OC[C@@]3(C)C=C)[C@H](C)CCC=C(C)C</smiles> is Biyouyanagin A. It has the role of metabolite . It is also related to or classified as terpene lactone .


The molecule <smiles>C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)Cl)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)NC3=CC(=CC=C3)Cl)C(=O)N(C[C@H]1OC)C)C</smiles> is 1-(3-chlorophenyl)-3-[(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]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1=CC(=C(C=C1)N=CN(C)C=NC2=C(C=C(C=C2)C)C)C</smiles> is a tertiary amino compound that is 1,3,5-triazapenta-1,4-diene substituted by a methyl group at position 3 and 2,4-dimethylphenyl groups at positions 1 and 5. It has a role as an acaricide, a xenobiotic, an environmental contaminant and an insecticide. It is a tertiary amino compound and a member of formamidines.


The molecule <smiles>CCN(CC)c1ccc2nc3c(cc(N)c4ccccc34)[o+]c2c1</smiles> <smiles>CCN(CC)c1ccc2nc3c(cc(N)c4ccccc34)[o+]c2c1</smiles> is an organic cation that is 6a,12a-dihydrobenzo[a]phenoxazin-7-ium substituted by amino and dimethylamino groups at positions 5 and 9 respectively. The chloride salt is the histological dye 'nile blue A'. It is also related to or classified as organic cation .


The molecule <smiles>CC(=[OH+])N(CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)NCC(=O)N1)CCCN(C(=[OH+])C)O)CCCN(C(=[OH+])C)O)O.[Fe]</smiles> is a member of the class of ferrichromes that is an iron(III) chelate of a homodetic cyclic peptide made up of a tripeptide of glycine and a tripeptide of N(4)-acetyl-N(4)-hydroxy-L-ornithine. It has a role as an Escherichia coli metabolite.


The molecule <smiles>C[C@H](O)C[C@@H](C)\C=C(/C)C[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc1c(Br)[nH]c2ccccc12)C(=O)N[C@H](CC(O)=O)c1ccc(O)cc1</smiles> <smiles>C[C@H](O)C[C@@H](C)\C=C(/C)C[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc1c(Br)[nH]c2ccccc12)C(=O)N[C@H](CC(O)=O)c1ccc(O)cc1</smiles> is A  depsipeptide isolated from Jaspis splendens. It has the role of antineoplastic agent . It has the role of animal metabolite . It has the role of marine metabolite . It is also related to or classified as depsipeptide  .  It is also related to or classified as phenols  . It is also related to or classified as organobromine compound  . It is also related to or classified as indoles .


The molecule <smiles>C[C@H]1C[C@@]2(CO2)C(=O)[C@@H]([C@H]([C@H]([C@H](OC(=O)[C@@H]([C@H]([C@@H]([C@H]1O)C)O)C)C)C)O)C</smiles> is a 14-membererd macrolide containing ten stereocentres carrying one epoxymethano, three hydroxy and five methyl substituents. It is the aglycone of the antibiotic oleandomycin. It is a macrolide, a cyclic ketone, a triol and a spiro-epoxide.


The molecule <smiles>[H][C@]1(NC(=O)[C@@H](NC(=O)c2csc(n2)[C@@H](NC(=O)c2csc(n2)[C@@H](NC1=O)C(C)C)C(C)C)C(C)C)[C@@H](C)O</smiles> <smiles>[H][C@]1(NC(=O)[C@@H](NC(=O)c2csc(n2)[C@@H](NC(=O)c2csc(n2)[C@@H](NC1=O)C(C)C)C(C)C)C(C)C)[C@@H](C)O</smiles> is A homodetic cyclic peptide that consists of L-valine and L-threonine as the amino acid residues. It is isolated from Lissoclinum bistratum and exhibits antitumour activity against the human colon tumour cell line. It has the role of metabolite . It has the role of antineoplastic agent .  It is also related to or classified as macrocycle  . It is also related to or classified as homodetic cyclic peptide .


The molecule <smiles>[O-]Cl(=O)(=O)=O.Nc1ccc2cc3ccc(N)cc3[n+](CCCC(O)=O)c2c1</smiles> <smiles>[O-]Cl(=O)(=O)=O.Nc1ccc2cc3ccc(N)cc3[n+](CCCC(O)=O)c2c1</smiles> is ATTO 465-2. It has the role of fluorochrome . It is also related to or classified as aminoacridines , organic perchlorate salt .


The molecule <smiles>C1CCC2=C(C1)C(=O)N(C2=O)C3=CC=C(C=C3)Br</smiles> is a dicarboximide that is 3,4,5,6-tetrahydrophthalimide in which the hydrogen attached to the nitrogen is replaced by a p-bromophenyl group. It is a secondary amide, an organonitrogen heterocyclic compound, a member of maleimides, a member of bromobenzenes and an organic heterobicyclic compound.


The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C(=C(C(=O)NC2=O)O)O)CO)O</smiles> is a pyrimidine 2'-deoxyribonucleoside having 5,6-dihydroxyuracil as the nucleobase. It has a role as a Mycoplasma genitalium metabolite. It derives from a 2'-deoxyuridine.


The molecule <smiles>C[C@H]1C[C@@H](C)\C=C(C)\C[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc2c(Br)[nH]c3cc(Br)ccc23)C(=O)N[C@H](CC(=O)O1)c1ccc(O)cc1</smiles> <smiles>C[C@H]1C[C@@H](C)\C=C(C)\C[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc2c(Br)[nH]c3cc(Br)ccc23)C(=O)N[C@H](CC(=O)O1)c1ccc(O)cc1</smiles> is A cyclodepsipeptide isolated from Jaspis splendens. It has the role of antineoplastic agent . It has the role of animal metabolite . It has the role of marine metabolite .  It is also related to or classified as cyclodepsipeptide  . It is also related to or classified as organobromine compound  . It is also related to or classified as indoles .


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,7S,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>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O)O)O</smiles> is a branched amino tetrasaccharide consisting of three alpha-L-rhamnose residues linked sequentially (1->2) and (1->3) (one at the reducing end) and a single N-acetyl beta-D-glucosaminyl residue linked (1->3) to the central rhamnose.


The molecule <smiles>[C@](CO/C=C\CCCCCCCCCCCCCCCC)(OC(=O)CCCCCCCCCCCCCC)([H])COP(OCCN)(O)=O</smiles> <smiles>[C@](CO/C=C\CCCCCCCCCCCCCCCC)(OC(=O)CCCCCCCCCCCCCC)([H])COP(OCCN)(O)=O</smiles> is PE(P-18:0/15:0). It is also related to or classified as phosphatidylethanolamine O-18:1_15:0  . It is also related to or classified as 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine  .


The molecule <smiles>C1[C@H]([C@H]([C@@H](C(O1)(CO)O)O)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O</smiles> is a glycosylfructose consisting of an alpha-D-glucopyranosyl residue joined to D-fructopyranose via a (1->5)-linkage. An isomer of sucrose. It has a role as a sweetening agent.


The molecule <smiles>[C@@]1([C@H](O)C)(C(N[C@H](C2=NC(=CO2)C(=O)N[C@H](C3=NC(=CS3)C(N[C@@H](C(C)C)C(=O)N1)=O)C(C)C)C(C)C)=O)[H]</smiles> <smiles>[C@@]1([C@H](O)C)(C(N[C@H](C2=NC(=CO2)C(=O)N[C@H](C3=NC(=CS3)C(N[C@@H](C(C)C)C(=O)N1)=O)C(C)C)C(C)C)=O)[H]</smiles> is A homodetic cyclic peptide that consists of L-valine and L-threonine as the amino acid residues. It is isolated from Lissoclinum bistratum and exhibits antitumour activity against the human colon tumour cell line. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as secondary carboxamide  .     It is also related to or classified as macrocycle  . It is also related to or classified as homodetic cyclic peptide , organic heterotricyclic compound , 1,3-thiazoles , 1,3-oxazoles .


The molecule <smiles>CC[C@H](C)[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC2=CNC=N2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC3=CNC=N3)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N)NC(=O)[C@@H]4CCCN4C(=O)[C@@H]5CCCN5C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CO)N</smiles> is a corticotropin-releasing hormone from sheep composed of Ser, Gln, Glu, Pro, Pro, Ile, Ser, Leu, Asp, Leu, Val, Phe, His, Leu, Leu, Arg, Glu, Val, Leu, Glu, Met, Thr, Lys, Ala, Asp, Gln, Leu, Ala, Gln, Gln, Ala, His, Ser, Asn, Arg, Lys, Leu, Leu, Asp, Ile and Ala-NH2 residues joined in sequence. It has a role as a diagnostic agent. It is a corticotropin-releasing hormone and a peptidyl amide.


The molecule <smiles>CN(C)C(=O)C1=C(C=C(C=C1)NC=O)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC</smiles> is a member of the class of benzamides that is N,N-dimethylbenzamide substituted by a formylamino group at position 4 and a [(4,6-dimethoxypyrimidin-2-yl)carbamoyl]sulfamoyl group at position 2. It has a role as a xenobiotic, an environmental contaminant and a herbicide. It is a sulfonamide, a member of pyrimidines, an aromatic ether, a member of ureas and a member of benzamides.


The molecule <smiles>C[C@H]1C[C@@H](C)\C=C(C)\C[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CC(=O)O1)c1ccc(O)cc1</smiles> <smiles>C[C@H]1C[C@@H](C)\C=C(C)\C[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CC(=O)O1)c1ccc(O)cc1</smiles> is A cyclodepsipeptide isolated from Jaspis splendens. It has the role of antineoplastic agent . It has the role of animal metabolite . It has the role of marine metabolite .  It is also related to or classified as phenols  . It is also related to or classified as cyclodepsipeptide  . It is also related to or classified as indoles .


The molecule <smiles>C[C@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=C(C=C3)OC)C(=O)N(C[C@H]1OC)C)C</smiles> <smiles>C[C@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=C(C=C3)OC)C(=O)N(C[C@H]1OC)C)C</smiles> is 4-methoxy-N-[(5S,6S,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]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CCCCCCCCC</smiles> is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1,2-dicapryl-sn-glycero-3-phosphate; major species at pH 7.3. It is a conjugate base of a 1,2-dicapryl-sn-glycero-3-phosphate.


The molecule <smiles>CC(C)[C@@H]1NC(=O)c2csc(n2)[C@@H](NC(=O)c2csc(n2)[C@@H](NC(=O)c2nc1oc2C)C(C)C)C(C)C</smiles> <smiles>CC(C)[C@@H]1NC(=O)c2csc(n2)[C@@H](NC(=O)c2csc(n2)[C@@H](NC(=O)c2nc1oc2C)C(C)C)C(C)C</smiles> is A homodetic cyclic peptide that consists of L-valine as the amino acid residue. It is isolated from Lissoclinum bistratum and exhibits antitumour activity against the human colon tumour cell line. It has the role of metabolite . It has the role of antineoplastic agent .  It is also related to or classified as macrocycle  . It is also related to or classified as homodetic cyclic peptide .


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)C4CCCCC4=O)O</smiles> is a 3-oxoacyl-CoA having its S-acyl component derived from 2-oxocyclohexane-1-carboxylic acid. It derives from a cyclohexane-1-carbonyl-CoA and a 2-oxocyclohexanecarboxylic acid.


The molecule <smiles>COC1=CC(=NC(=C1)C(=O)NOC)C2=CC=CC=N2</smiles> is a pyridine alkaloid that is 2,2'-bipyridine-6-carboxamide substituted by methoxy groups at position 4 and carbamoyl nitrogen respectively. Isolated from the marine-derived actinomycete Actinoalloteichus cyanogriseus, it exhibits antineoplastic activity. It has a role as an antineoplastic agent, a bacterial metabolite and a marine metabolite. It is an aromatic ether, a pyridinecarboxamide, a member of bipyridines and a pyridine alkaloid. It derives from a hydride of a 2,2'-bipyridine.


The molecule <smiles>CC[C@@H]1NC(=O)[C@@H](C)C\C(C)=C\[C@H](C)C[C@H](C)OC(=O)C[C@@H](NC(=O)[C@@H](Cc2c(Br)[nH]c3ccccc23)N(C)C1=O)c1ccc(O)cc1</smiles> <smiles>CC[C@@H]1NC(=O)[C@@H](C)C\C(C)=C\[C@H](C)C[C@H](C)OC(=O)C[C@@H](NC(=O)[C@@H](Cc2c(Br)[nH]c3ccccc23)N(C)C1=O)c1ccc(O)cc1</smiles> is A  cyclodepsipeptide isolated from Jaspis splendens. It has the role of antineoplastic agent . It has the role of animal metabolite . It has the role of marine metabolite .  It is also related to or classified as phenols  . It is also related to or classified as cyclodepsipeptide  . It is also related to or classified as organobromine compound  . It is also related to or classified as indoles .


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)CC4=NC=CS4</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)CC4=NC=CS4</smiles> is N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-thiazolylmethyl)-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>CC1=C(C=CC(=C1)Cl)N=CN(C)C</smiles> is a carboxamidine, a formamidine insecticide, a formamidine acaricide and a member of monochlorobenzenes. It has a role as an antifeedant.


The molecule <smiles>CNC(N)=S</smiles> <smiles>CNC(N)=S</smiles> is A member of the class of thioureas that is thiourea in which one of the hydrogens is replaced by a methyl group. It has the role of drug metabolite . It has the role of hepatotoxic agent . It has the role of human xenobiotic metabolite . Its functional parent is thiourea . It is also related to or classified as thioureas .


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)CC3CC3</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)CC3CC3</smiles> is N-[(4S,7R,8S)-5-(2-cyclopropyl-1-oxoethyl)-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>CC(C)[C@@H]1NC(=O)c2nc(oc2C)[C@@H](NC(=O)c2csc(n2)[C@@H](NC(=O)c2coc1n2)C(C)C)C(C)C</smiles> <smiles>CC(C)[C@@H]1NC(=O)c2nc(oc2C)[C@@H](NC(=O)c2csc(n2)[C@@H](NC(=O)c2coc1n2)C(C)C)C(C)C</smiles> is A homodetic cyclic peptide that consists of L-valine as the amino acid residue. It is isolated from Lissoclinum bistratum and exhibits antitumour activity against the human colon tumour cell line. It has the role of metabolite . It has the role of antineoplastic agent .  It is also related to or classified as macrocycle  . It is also related to or classified as homodetic cyclic peptide .


The molecule <smiles>[NH3+][C@H](Cc1c[nH]c2ccccc12)C(O)=O</smiles> <smiles>[NH3+][C@H](Cc1c[nH]c2ccccc12)C(O)=O</smiles> is the D-enantiomer of tryptophanium. It has the role of bacterial metabolite . It is a conjugate acid of D-tryptophan . It is also related to or classified as tryptophanium  .


The molecule <smiles>CCCN</smiles> is a member of the class of alkylamines that is propane substituted by an amino group at C-1. It is a conjugate base of a propan-1-aminium.


The molecule <smiles>[H][C@]12C[C@]3([H])O[C@@]1(C)[C@H](O)[C@@]1(C2)C=C(O)C(=O)[C@@](C)(CCC(=O)Nc2c(O)ccc(C(O)=O)c2O)[C@]31[H]</smiles> <smiles>[H][C@]12C[C@]3([H])O[C@@]1(C)[C@H](O)[C@@]1(C2)C=C(O)C(=O)[C@@](C)(CCC(=O)Nc2c(O)ccc(C(O)=O)c2O)[C@]31[H]</smiles> is 6-hydroxy platensimycin A1 methyl ester. It has the role of metabolite . Its functional parent is salicylic acid . It is also related to or classified as monohydroxybenzoic acid , aromatic amine .


The molecule <smiles>COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O[C@@H]2[C@H]([C@@H](CO[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3OC4=C([O+]=C5C=C(C=C(C5=C4)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)CC(=O)O)O)O)O)O)C7=CC(=C(C=C7)O)O)COC(=O)/C=C/C8=CC=C(C=C8)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)O</smiles> is an anthocyanin cation found in the leaves and stems of Arabidopsis thaliana. It has a role as a metabolite. It derives from a cyanidin cation. It is a conjugate acid of a cyanidin 3-O-[6-O-(4-O-beta-D-glucosyl-p-coumaroyl)-2-O-(2-O-sinapoyl-beta-D-xylosyl)-beta-D-glucosyl]-5-O-(6-O-malonyl-beta-D-glucoside)(1-).


The molecule <smiles>[H][C@@]12COC(=N1)[C@@H](NC(=O)[C@@]1([H])N=C(O[C@@H]1C)[C@@H](NC(=O)c1csc(n1)[C@@H](NC2=O)C(C)C)C(C)C)C(C)C</smiles> <smiles>[H][C@@]12COC(=N1)[C@@H](NC(=O)[C@@]1([H])N=C(O[C@@H]1C)[C@@H](NC(=O)c1csc(n1)[C@@H](NC2=O)C(C)C)C(C)C)C(C)C</smiles> is A homodetic cyclic peptide that consists of L-threonine and L-valine and L-serine as the amino acid residues cyclised via amide bonds. It is isolated from Lissoclinum bistratum and exhibits antitumour activity against the human colon tumour cell line. It has the role of metabolite . It has the role of antineoplastic agent .  It is also related to or classified as macrocycle  . It is also related to or classified as homodetic cyclic peptide .


The molecule <smiles>[51V]</smiles> is the stable isotope of vanadium with relative atomic mass 50.943964, 99.8 atom percent natural abundance and nuclear spin 7/2.


The molecule <smiles>COCC(O)COc1ccc(cc1)C(C)(C)c1ccc(OCC(O)CO)cc1</smiles> <smiles>COCC(O)COc1ccc(cc1)C(C)(C)c1ccc(OCC(O)CO)cc1</smiles> is 3-(4-(2-(4-(2-hydroxy-3-methoxypropoxy)phenyl)propan-2-yl)phenoxy)propane-1,2-diol. It has the role of metabolite . It is also related to or classified as diarylmethane .


The molecule <smiles>CCCCC/C=C/C(=O)[O-]</smiles> is a monounsaturated fatty acid anion that is the conjugate base of (2E)-oct-2-enoic acid. Major species at pH 7.3. It is a monounsaturated fatty acid anion and a medium-chain fatty acid anion. It is a conjugate base of a (2E)-oct-2-enoic acid.


The molecule <smiles>C([C@@](COC(CCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)(O)[H])O</smiles> <smiles>C([C@@](COC(CCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)(O)[H])O</smiles> is MG(24:6(6Z,9Z,12Z,15Z,18Z,21Z)/0:0/0:0). It is also related to or classified as 1-acylglycerol 22:4  . It is also related to or classified as monoacylglycerol 22:4  .


The molecule <smiles>[H][C@]12N=C(O[C@@H]1C)[C@@H](NC(=O)c1csc(n1)[C@@H](NC(=O)c1csc(n1)[C@@H](NC2=O)C(C)C)C(C)C)C(C)C</smiles> <smiles>[H][C@]12N=C(O[C@@H]1C)[C@@H](NC(=O)c1csc(n1)[C@@H](NC(=O)c1csc(n1)[C@@H](NC2=O)C(C)C)C(C)C)C(C)C</smiles> is A homodetic cyclic peptide that consists of L-threonine and L-valine as the amino acid residues cyclised via amide bonds. It is isolated from  Lissoclinum bistratum and exhibits antitumour activity against the human colon tumour cell line. It has the role of metabolite . It has the role of antineoplastic agent .  It is also related to or classified as macrocycle  . It is also related to or classified as homodetic cyclic peptide .


The molecule <smiles>COC1=C(C=CC(=C1)C2=[O+]C3=CC(=CC(=C3C=C2O)O)O)O</smiles> is an anthocyanidin cation that is flavylium bearing four hydroxy substituents at positions 3, 4', 5 and 7 as well as a methoxy substituent at position 3'. It has a role as an antineoplastic agent, an antioxidant, an apoptosis inducer and a metabolite. It is a conjugate acid of a peonidin(1-).


The molecule <smiles>[H][C@@]12C[C@@]3([H])[C@](C)(CCC(=O)OC)C(=O)C=C[C@]3(C[C@@H]1O)CC2=C</smiles> <smiles>[H][C@@]12C[C@@]3([H])[C@](C)(CCC(=O)OC)C(=O)C=C[C@]3(C[C@@H]1O)CC2=C</smiles> is 12-hydroxyplatencinic acid methyl ester. It has the role of metabolite . It is also related to or classified as fatty acid ester  .


The molecule <smiles>CCCNC(=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>CCCNC(=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 1-[(4R,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]-3-propylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H]1CC(=O)C2=C(C([C@H]3CC[C@@]12C3)(C)C)C</smiles> is a carbotricyclic compound that is (+)-epi-isozizaene in which the hydrogens at position 5 have been replaced by an oxo group. It has a role as a bacterial metabolite. It is a sesquiterpenoid, a carbocyclic antibiotic, a carbotricyclic compound, an enone and a cyclic terpene ketone. It derives from a hydride of a (+)-epi-isozizaene.


The molecule <smiles>Oc1ccc(cc1)\C=C\C=C\C=C\C(=O)c1ccc(O)cc1</smiles> <smiles>Oc1ccc(cc1)\C=C\C=C\C=C\C(=O)c1ccc(O)cc1</smiles> is an enone that consists of 7-oxohepta-1,3,5-triene-1,7-diyl moiety substituted by a 4-hydroxyphenyl substituent at C-1 and at C-7. It is isolated from the rhizomes of Etlingera elatior and has been found to inhibit lipid peroxidation. It has the role of antioxidant . It has the role of metabolite .  It is also related to or classified as enone  . It is also related to or classified as polyphenol , aromatic ketone .


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)COC)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)COC)C(=O)N(C[C@@H]1OC)C)C)C(=O)C</smiles> is N-[(4S,7R,8R)-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-methoxyacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCCCC(=O)O)O)O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (12R)-12-hydroxytridecanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (12R)-12-hydroxytridecanoic acid. It is a conjugate acid of an ascr#22(1-).


The molecule <smiles>CC1=CC2=C(C(=C1)O)C(=O)C3=C([C@@H]2[C@H]4[C@@H]([C@H]([C@H]([C@@H](O4)OC(=O)C)O)OC(=O)C=C(C)C)O)C=CC=C3O</smiles> is a C-glycosyl compound that is 1,8-dihydroxy-3-methylanthracen-9(10H)-one substituted by a 1-O-acetyl-3-O-senecioyl-alpha-L-lyxopyranosyl moiety at position 10 via a C-glycosidic linkage (the 10S stereoisomer). It is isolated from the leaves of Alvaradoa haitiensis and exhibits cytotoxicity against human oral epidermoid carcinoma. It has a role as a metabolite and an antineoplastic agent. It is a member of anthracenes, a C-glycosyl compound, an acetate ester and a polyphenol. It derives from a 3-methylbut-2-enoic acid.


The molecule <smiles>[H][C@@]12CC[C@]3(CC1=C)C=CC(=O)[C@@](C)(CCC(=O)OCC(O)CO)[C@]3([H])C2</smiles> <smiles>[H][C@@]12CC[C@]3(CC1=C)C=CC(=O)[C@@](C)(CCC(=O)OCC(O)CO)[C@]3([H])C2</smiles> is Platencinic acid glycerol ester. It has the role of metabolite . It is also related to or classified as 1-monoglyceride  .


The molecule <smiles>C=12C=C3N(C(CC(C3=CC1C=C(C(O2)=O)C(OCC)=O)C)(C)C)CCCC(O)=O</smiles> <smiles>C=12C=C3N(C(CC(C3=CC1C=C(C(O2)=O)C(OCC)=O)C)(C)C)CCCC(O)=O</smiles> is ATTO 425-2. It has the role of fluorochrome . It is also related to or classified as ethyl ester  . It is also related to or classified as organic heterotricyclic compound , dicarboxylic acid monoester , 7-aminocoumarins .


The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)O[C@H](CO)COP(=O)([O-])OCC[N+](C)(C)C</smiles> is a lysophosphatidylcholine 18:2 in which the acyl group is specified as linoleoyl and is located at position 2. It is a lysophosphatidylcholine(0:0/18:2) and a linoleoyl-sn-glycero-3-phosphocholine. It derives from a linoleic acid.


The molecule <smiles>Oc1ccc(\C=C\C=C\C(=O)\C=C\c2ccc(O)cc2)cc1</smiles> <smiles>Oc1ccc(\C=C\C=C\C(=O)\C=C\c2ccc(O)cc2)cc1</smiles> is A  diarylheptanoid that is 1,4,6-heptatrien-3-one substituted by 4-hydroxypheny group at positions 1 and 7 respectively. It has been isolated from the rhizomes of Curcuma domestica and Etlingera elatior. It has the role of plant metabolite . It is also related to or classified as phenols  . It is also related to or classified as enone  . It is also related to or classified as diarylheptanoid .


The molecule <smiles>CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP(=O)(O)O)CO[C@@]2(C[C@H]([C@H]([C@H](O2)[C@@H](CO)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)[C@H](CO)O)O)O)O)O[C@@]4(C[C@H]([C@H]([C@H](O4)[C@@H](CO)O)O)O)C(=O)O)C(=O)O)OC[C@@H]5[C@H]([C@@H]([C@H]([C@H](O5)OP(=O)(O)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC</smiles> is a lipid A derivative having an L-alpha-D-Hep-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo moiety attached to the free primary hydroxy group of lipid A. It is a member of lipid As, a dodecanoate ester and a tetradecanoate ester. It is a conjugate acid of a heptosyl-(KDO)2-lipid A(6-).


The molecule <smiles>C[C@H](CCC(=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)[C@H]4CC[C@@H]5[C@@]4([C@H](C[C@H]6[C@H]5C=CC7=CC(=O)CC[C@]67C)O)C</smiles> is a steroidal acyl-CoA(4-) oxoanion obtained by deprotonation of the phosphate and diphosphate OH groups of 12alpha-hydroxy-3-oxochola-4,6-dien-24-oyl-CoA; major species at pH 7.3. It is a conjugate base of a 12alpha-hydroxy-3-oxochola-4,6-dien-24-oyl-CoA.


The molecule <smiles>[H][C@@]12CC[C@]3(C[C@]1(O)CO)C=CC(=O)[C@@](C)(CCC(=O)Nc1c(O)ccc(C(=O)OC)c1O)[C@]3([H])C2</smiles> <smiles>[H][C@@]12CC[C@]3(C[C@]1(O)CO)C=CC(=O)[C@@](C)(CCC(=O)Nc1c(O)ccc(C(=O)OC)c1O)[C@]3([H])C2</smiles> is Platencin A11 methyl ester. It has the role of metabolite . It is also related to or classified as aromatic amine .


The molecule <smiles>C1=CC(=CC=C1C2=C(C=C(C=C2)O)Cl)O</smiles> is a member of the class of hydroxybiphenyls that is biphenyl-4,4'-diol in which the hydrogen at position 2 has been replaced by a chlorine. It is a member of monochlorobenzenes and a member of hydroxybiphenyls. It derives from a biphenyl-4,4'-diol.


The molecule <smiles>COC1=CC(=CC(=C1[O-])O)/C=C/C(=O)O</smiles> is a monocarboxylic acid anion that is the conjugate base of 5-hydroxyferulic acid, obtained by the deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 5-hydroxyferulic acid.


The molecule <smiles>Oc1ccc(COCc2ccc(O)cc2)cc1</smiles> <smiles>Oc1ccc(COCc2ccc(O)cc2)cc1</smiles> is an ether in which the oxygen atom is linked to two 4-hydroxybenzyl groups. It is isolated from the tubers of Gastrodia elata and acts as a platelet aggregation inhibitor. It has the role of metabolite . It has the role of platelet aggregation inhibitor . It is also related to or classified as ether  . It is also related to or classified as polyphenol .


The molecule <smiles>C1C[C@H]2[C@@H](COC[C@@H](CN2C(=O)C3=CC=CC=C3F)O)O[C@@H]1CC(=O)NCC4=CC(=C(C=C4)Cl)Cl</smiles> <smiles>C1C[C@H]2[C@@H](COC[C@@H](CN2C(=O)C3=CC=CC=C3F)O)O[C@@H]1CC(=O)NCC4=CC(=C(C=C4)Cl)Cl</smiles> is 2-[(3R,6aS,8S,10aS)-1-[(2-fluorophenyl)-oxomethyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>COC1=CC(=CC(=C1)COC2=CC(=C(C=C2C(=O)CCC3CCN(CC3)CCNS(=O)(=O)C)Cl)N)OC</smiles> is an aromatic ether that is the 3,5-dimethoxybenzyl derivative of N-(2-{4-[3-(4-amino-5-chloro-2-hydroxyphenyl)-3-oxopropyl]piperidin-1-yl}ethyl)methanesulfonamide. A potent and selective 5-HT4 antagonist, with a pKi of 9.1 at 5-HT4 receptors in guinea pig striatal membranes and greater than 1000-fold selectivity over 5-HT1A, 2C, 3 and D1, D2, M1, M2, AT1, B1 and alpha1C receptors. The ketone group gives RS 39604 a relatively long half life; it is also orally active and so suitable for in vivo studies. It has a role as a serotonergic antagonist. It is a member of piperidines, an aromatic ether, a sulfonamide, an aromatic ketone and a member of monochlorobenzenes.


The molecule <smiles>C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)COC(=O)C[C@](C)(CC(=O)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)O)C)C)(C)C(=O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O</smiles> is a pentacyclic triterpenoid saponin isolated from the aerial parts of Dianthus versicolor. It has been shown to exhibit cytotoxic activity against a panel of cancer cell lines. It has a role as an antineoplastic agent and a plant metabolite. It is a pentacyclic triterpenoid, a carboxylic ester, a hydroxy monocarboxylic acid and a triterpenoid saponin. It derives from a 3-hydroxy-3-methylglutaric acid and a 16alpha-hydroxygypsogenic acid. It derives from a hydride of an oleanane.


The molecule <smiles>[H][C@]12C[C@]3([H])O[C@@]1(C)C[C@@]1(C2)[C@H](O)CC(=O)[C@@](C)(CCC(=O)Nc2c(O)ccc(C(=O)OC)c2O)[C@]31[H]</smiles> <smiles>[H][C@]12C[C@]3([H])O[C@@]1(C)C[C@@]1(C2)[C@H](O)CC(=O)[C@@](C)(CCC(=O)Nc2c(O)ccc(C(=O)OC)c2O)[C@]31[H]</smiles> is platensimycin A6 methyl ester. It has the role of metabolite . It is also related to or classified as aromatic amine .


The molecule <smiles>C1=C(NC=N1)[C@@H]([C@@H](COP(=O)([O-])[O-])O)O</smiles> is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of D-erythro-1-(imidazol-4-yl)glycerol 3-phosphate; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a D-erythro-1-(imidazol-4-yl)glycerol 3-phosphate.


The molecule <smiles>Oc1ccc(CSCc2ccc(O)cc2)cc1</smiles> <smiles>Oc1ccc(CSCc2ccc(O)cc2)cc1</smiles> is an organic sulfide that consists of two 4-hydroxybenzyl groups covalently bound to a central sulfur atom. It is isolated from Gastrodia elata and Pleuropterus ciliinervis and exhibits neoroprotective activity. It has the role of metabolite . It has the role of EC 3.5.1.98 (histone deacetylase) inhibitor . It has the role of neuroprotective agent . It is also related to or classified as organic sulfide  . It is also related to or classified as polyphenol .


The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@H](CO2)C)S(=O)(=O)C3=CN(C=N3)C)C)OC)C</smiles> <smiles>CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@H](CO2)C)S(=O)(=O)C3=CN(C=N3)C)C)OC)C</smiles> is N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-8-[(1-methyl-4-imidazolyl)sulfonyl]-2-oxo-11-oxa-3,8-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>CCC(C)(C(=O)O)O</smiles> is a branched-chain fatty acid that is 2-methylbutyric acid substituted at C-2 by a hydroxy group. It has a role as a metabolite. It is a 2-hydroxy fatty acid and a branched-chain fatty acid. It derives from a 2-methylbutyric acid.


The molecule <smiles>C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O</smiles> is a steroid glucosiduronic acid having etiocholanolone as the steroid component. It has a role as a human blood serum metabolite, a human urinary metabolite, a human xenobiotic metabolite and a marine xenobiotic metabolite. It is a steroid glucosiduronic acid and a 17-oxo steroid. It is a conjugate acid of an etiocholanolone 3-glucuronide(1-).


The molecule <smiles>COC(=O)c1ccc(O)c(NC(=O)CC[C@@]2(C)C3CCC4CC3(CC4(O)CO)C=CC2=O)c1O</smiles> <smiles>COC(=O)c1ccc(O)c(NC(=O)CC[C@@]2(C)C3CCC4CC3(CC4(O)CO)C=CC2=O)c1O</smiles> is A  polycyclic cage compound that is the methyl ester derivative of the dihydroxy substituted  platensimycin. It is isolated from Streptomyces platensis. It has the role of bacterial metabolite . Its functional parent is platensimycin . It is also related to or classified as diol  . It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as polycyclic cage , benzoate ester , cyclic ether , cyclic ketone , aromatic amide .


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@@](C)(CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(/C)\\CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)CC(=O)O)O)O)O)C=C)COC(=O)CC(=O)O)O)O)O</smiles> is an acyclic diterpene glycoside consisting of a 20-hydroxygeranyllinalool skeleton conjugated to a malonylglucosyl residue at C-20 and a rhamnosyl(malonyl)glucosyl moiety at C-3. It has a role as a metabolite. It is a disaccharide derivative and a diterpene glycoside. It derives from a lyciumoside IV.


The molecule <smiles>C12=C(C=CC(=N1)C)C=CC=C2</smiles> <smiles>C12=C(C=CC(=N1)C)C=CC=C2</smiles> is A quinoline compound in which the quinoline skeleton is substituted at C-2 with a methyl group. It is also related to or classified as quinolines .


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)C(=O)NC(C)C</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)C(=O)NC(C)C</smiles> is (5S,6S,9S)-14-[[cyclobutyl(oxo)methyl]amino]-5-methoxy-3,6,9-trimethyl-2-oxo-N-propan-2-yl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>Cn1nc(CO)nc1NCCCOc1cccc(CN2CCCCC2)c1</smiles> <smiles>Cn1nc(CO)nc1NCCCOc1cccc(CN2CCCCC2)c1</smiles> is A triazole that consists of 1,2,4-triazole bearing a methyl substituent at position 1, a hydroxymethyl substituent at position 3 and a {3-[3-(piperidin-1-ylmethyl)phenoxy]propyl}amino group at position 5. A highly potent and selective H2-receptor antagonist. It has the role of H2-receptor antagonist . It is also related to or classified as primary alcohol  . It is also related to or classified as piperidines , aromatic ether , triazoles .


The molecule <smiles>C(CC/C=C\\C/C=C\\C/C=C\\CC1C(O1)CCCC(=O)O)CCO</smiles> is an epoxy(hydroxy)icosatrienoic acid that is (8Z,11Z,14Z)-icosatrienoic acid having the epoxide group across positions 5-6 and the hydroxy substituent located at position 20. It is an epoxy(hydroxy)icosatrienoic acid and an omega-hydroxy fatty acid. It derives from an arachidonic acid. It is a conjugate acid of a 5,6-epoxy-20-hydroxy-(8Z,11Z,14Z)-icosatrienoate.


The molecule <smiles>[H][C@]12C[C@]3([H])O[C@@]1(CO)C[C@@]1(C2)C=CC(=O)[C@@](C)(CCC(=O)Nc2c(O)ccc(C(=O)OC)c2O)[C@]31[H]</smiles> <smiles>[H][C@]12C[C@]3([H])O[C@@]1(CO)C[C@@]1(C2)C=CC(=O)[C@@](C)(CCC(=O)Nc2c(O)ccc(C(=O)OC)c2O)[C@]31[H]</smiles> is A  polycyclic cage compound isolated from Streptomyces platensis. It has the role of bacterial metabolite . Its functional parent is platensimycin . It is also related to or classified as primary alcohol  . It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as resorcinols , polycyclic cage , benzoate ester , cyclic ether , cyclic ketone , aromatic amide .


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)(C)C)C(=O)[O-])C)C)(C)C)O</smiles> is a monocarboxylic acid anion that is the conjugate base of oleanolic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a plant metabolite. It is a conjugate base of an oleanolic acid.


The molecule <smiles>O[C@H]1COC(O)[C@H](O)[C@@H]1O</smiles> <smiles>O[C@H]1COC(O)[C@H](O)[C@@H]1O</smiles> is an L-lyxose in cyclic pyranose form. It is also related to or classified as L-lyxose .


The molecule <smiles>CC(C)=CCC\C(C)=C\Cc1cc(CCC(=O)c2c(O)cc(O)cc2O)ccc1O</smiles> <smiles>CC(C)=CCC\C(C)=C\Cc1cc(CCC(=O)c2c(O)cc(O)cc2O)ccc1O</smiles> is A member of the class of dihydrochalones that is dihydrochalcone hydroxylated at C-2', C-4', C-6' and C-4 and substituted by a geranyl group at C-3. It is isolated from the aerial parts of Boronia bipinnata and exhibits antimalarial activity. It has the role of metabolite . It has the role of antimalarial . It is also related to or classified as polyphenol , dihydrochalcones .


The molecule <smiles>C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)OS(=O)(=O)[O-]</smiles> is a steroid sulfate oxoanion that is the conjugate base of androsterone sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of an androsterone sulfate.


The molecule <smiles>C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4C(=O)CO)CO)O</smiles> is a 18-hydroxy steroid that is corticosterone substituted by a hydroxy group at position 18. It has a role as a human metabolite and a mouse metabolite. It is a 18-hydroxy steroid, an 11beta-hydroxy steroid, a 20-oxo steroid, a 21-hydroxy steroid, a 3-oxo steroid and a primary alpha-hydroxy ketone. It derives from a corticosterone.


The molecule <smiles>[H][C@@]12C[C@]3(O)C[C@]4(C[C@]3(C)O1)C=CC(=O)[C@@](C)(CCC(=O)Nc1c(O)ccc(C(=O)OC)c1O)[C@]24[H]</smiles> <smiles>[H][C@@]12C[C@]3(O)C[C@]4(C[C@]3(C)O1)C=CC(=O)[C@@](C)(CCC(=O)Nc1c(O)ccc(C(=O)OC)c1O)[C@]24[H]</smiles> is A polycyclic cage that is the methyl ester derivative of 7-hydroxy substituted  platensimycin. It is isolated from Streptomyces platensis. It has the role of bacterial metabolite . Its functional parent is platensimycin . It is also related to or classified as tertiary alcohol  . It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as resorcinols , polycyclic cage , benzoate ester , cyclic ether , cyclic ketone , aromatic amide .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@H]([C@@H]([C@@H]([C@@H](O5)C)O)O)O)CO)O)O)O)O)O</smiles> is a branched pentasaccharide consisting of a trisaccharide chain of alpha-D-galactose, beta-D-galactose and beta-D-glucose residues linked sequentially (1->3) and (1->4), with alpha-L-fucosyl residues attached by (1->2) and (1->3) linkages to the beta-D-galactose and beta-D-glucose residues respectively. It derives from an alpha-L-Fucp-(1->3)-[alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)]-beta-D-Glcp.


The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\Cc1cc(CCC(=O)c2c(O)cc(O)cc2O)ccc1O</smiles> <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\Cc1cc(CCC(=O)c2c(O)cc(O)cc2O)ccc1O</smiles> is A member of the class of dihydrochalones that is dihydrochalcone hydroxylated at C-2', C-4', C-6' and C-4 and substituted by a farnesyl group at C-3. It is isolated from the aerial parts of Boronia bipinnata and exhibits antimalarial activity. It has the role of metabolite . It has the role of antimalarial . It is also related to or classified as polyphenol , dihydrochalcones .


The molecule <smiles>C1[C@@H]([C@H]2[C@@H](C3=NC4=C(N=CN=C4N3[C@@H]1O2)N)OP(=O)(O)O)O</smiles> is an organic heterotetracyclic compound obtained by intramolecular formation of a C-C bond between positions 8 and 5' of dAMP. It has a role as a Mycoplasma genitalium metabolite. It is a N-glycosyl compound, a bridged compound, an aromatic amine, an organic heterotetracyclic compound, a phosphate monoester and a secondary alcohol. It derives from a 2'-deoxyadenosine 5'-monophosphate.


The molecule <smiles>[H][C@@]12C[C@]3([H])[C@@H](O)[C@]4(C[C@]3(C)O1)C=CC(=O)[C@@](C)(CCC(=O)Nc1c(O)ccc(C(=O)OC)c1O)[C@]24[H]</smiles> <smiles>[H][C@@]12C[C@]3([H])[C@@H](O)[C@]4(C[C@]3(C)O1)C=CC(=O)[C@@](C)(CCC(=O)Nc1c(O)ccc(C(=O)OC)c1O)[C@]24[H]</smiles> is A polycyclic cage that is the methyl ester derivative of 11-hydroxy substituted  platensimycin. It is isolated from Streptomyces platensis. It has the role of bacterial metabolite . Its functional parent is platensimycin . It is also related to or classified as monocarboxylic acid amide  .   It is also related to or classified as secondary alcohol  . It is also related to or classified as resorcinols , polycyclic cage , benzoate ester , cyclic ether , cyclic ketone , aromatic amide .


The molecule <smiles>CC(=O)C1=CC(=C(C=C1)OC)OC</smiles> is a member of the class of acetophenones that is acetophenone substituted by methoxy groups at positions 3' and 4' respectively. It is a member of acetophenones and a dimethoxybenzene.


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=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)NC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C</smiles> is 1-[(4R,7S,8R)-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]-3-phenylurea. 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)(O)[C@]3([H])[C@@]1([H])[C@]1([C@@H](C[C@@]4([H])C(=C)[C@@H](O)O[C@]4([H])[C@@]4(O)O[C@@]31C=C4C)OC(C)=O)C(=O)O2</smiles> <smiles>[H][C@]12C[C@](C)(O)[C@]3([H])[C@@]1([H])[C@]1([C@@H](C[C@@]4([H])C(=C)[C@@H](O)O[C@]4([H])[C@@]4(O)O[C@@]31C=C4C)OC(C)=O)C(=O)O2</smiles> is A diterpenoid that is isolated from Pseudopterogorgia kallos and exhibits antimalarial and anticancer activity. It has the role of metabolite . It has the role of antineoplastic agent . It has the role of antimalarial . It is also related to or classified as diterpenoid  . It is also related to or classified as gamma-lactone  . It is also related to or classified as acetate ester  . It is also related to or classified as organic heterohexacyclic compound , cyclic acetal .


The molecule <smiles>C1=CC=C(C=C1)C[C@@H](C(=O)[O-])NC(=O)C[NH3+]</smiles> is a peptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Gly-Phe. It has a role as a human metabolite. It is an enantiomer of a Gly-Phe.


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O</smiles> is a lysophosphatidylcholine 22:5 in which the acyl group at position 1 is (4Z,7Z,10Z,13Z,16Z)-docosapentaenoyl and the hydroxy group at position 2 is unsubstituted. It is a lysophosphatidylcholine (22:5/0:0) and a 1-O-acyl-sn-glycero-3-phosphocholine. It derives from a (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoic acid.


The molecule <smiles>[H][C@@]12C[C@@H](O)[C@]3(CC1=C)C=CC(=O)[C@@](C)(CCC(=O)OC)[C@]3([H])C2</smiles> <smiles>[H][C@@]12C[C@@H](O)[C@]3(CC1=C)C=CC(=O)[C@@](C)(CCC(=O)OC)[C@]3([H])C2</smiles> is A polycyclic cage with a 3-methoxy-3-oxopropyl side chain. It is isolated from Streptomyces platensis. It has the role of metabolite . 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 polycyclic cage , cyclic ketone .


The molecule <smiles>CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)O</smiles> is a cyclohexenecarboxylic acid that is cyclohex-1-ene-1-carboxylic acid which is substituted at positions 3, 4, and 5 by pentan-3-yloxy, acetamido, and amino groups, respectively (the 3R,4R,5S enantiomer). An antiviral drug, it is used as the corresponding ethyl ester prodrug, oseltamivir, to slow the spread of influenza. It has a role as an antiviral drug, an EC 3.2.1.18 (exo-alpha-sialidase) inhibitor and a marine xenobiotic metabolite. It is a cyclohexenecarboxylic acid, an acetate ester, an amino acid and a primary amino compound.


The molecule <smiles>Oc1cc(O)cc(Oc2c(O)cc(O)c3Oc4c(Oc23)c(O)cc(O)c4-c2c(O)cc(O)c3Oc4c(Oc5cc(O)cc(O)c5)c(O)cc(O)c4Oc23)c1</smiles> <smiles>Oc1cc(O)cc(Oc2c(O)cc(O)c3Oc4c(Oc23)c(O)cc(O)c4-c2c(O)cc(O)c3Oc4c(Oc5cc(O)cc(O)c5)c(O)cc(O)c4Oc23)c1</smiles> is A phlorotanin that is 1,1'-bioxanthrene substituted by 3,5-dihydroxyphenoxy groups at position 6 and 6' and hydroxy groups at positions  2, 2', 4, 4', 7, 7', 9 and 9' respectively. It is isolated  from an edible marine brown alga Ecklonia cava and exhibits antioxidant activity. It has the role of metabolite . It has the role of radical scavenger . It has the role of anti-HIV-1 agent . Its functional parent is phloroglucinol . It is also related to or classified as aromatic ether , oxacycle , phlorotannin .


The molecule <smiles>C([C@H]([C@H](C(=O)CO)O)O)OP(=O)(O)O</smiles> is the D-enantiomer of ribulose 5-phosphate that is one of the end-products of the pentose phosphate pathway. It has a role as a mouse metabolite. It derives from a D-ribulose. It is a conjugate acid of a D-ribulose 5-phosphate(2-).


The molecule <smiles>C1=C2C3=C(C(=C1O)O)OC(=O)C4=CC(=C(C(=C43)OC2=O)O)O</smiles> is an organic heterotetracyclic compound resulting from the formal dimerisation of gallic acid by oxidative aromatic coupling with intramolecular lactonisation of both carboxylic acid groups of the resulting biaryl. It is found in many fruits and vegetables, including raspberries, strawberries, cranberries, and pomegranates. It has a role as an antioxidant, a food additive, a plant metabolite, an EC 5.99.1.2 (DNA topoisomerase) inhibitor, an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor, an EC 1.14.18.1 (tyrosinase) inhibitor, an EC 2.3.1.5 (arylamine N-acetyltransferase) inhibitor, an EC 2.4.1.1 (glycogen phosphorylase) inhibitor, an EC 2.5.1.18 (glutathione transferase) inhibitor, an EC 2.7.1.127 (inositol-trisphosphate 3-kinase) inhibitor, an EC 2.7.1.151 (inositol-polyphosphate multikinase) inhibitor, an EC 2.7.4.6 (nucleoside-diphosphate kinase) inhibitor, a skin lightening agent, a fungal metabolite and an EC 2.7.7.7 (DNA-directed DNA polymerase) inhibitor. It is an organic heterotetracyclic compound, a cyclic ketone, a lactone, a member of catechols and a polyphenol. It derives from a gallic acid.


The molecule <smiles>[H][C@]12C[C@]3([H])O[C@@]1(C)[C@H](O)[C@@]1(C2)C=CC(=O)[C@@](C)(CCC(=O)OC)[C@]31[H]</smiles> <smiles>[H][C@]12C[C@]3([H])O[C@@]1(C)[C@H](O)[C@@]1(C2)C=CC(=O)[C@@](C)(CCC(=O)OC)[C@]31[H]</smiles> is A polycyclic cage that is the methyl ester derivative of 14-hydroxyplatensic acid. It is isolated from Streptomyces platensis. It has the role of metabolite . Its functional parent is 14-hydroxyplatensic 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 polycyclic cage , cyclic ether , cyclic ketone .


The molecule <smiles>CCC1=C[C@H]2C[C@]3([C@@H]1N(C2)CCC4=C3NC5=CC=CC=C45)C(=O)OC</smiles> is an organic heteropentacyclic compound and monoterpenoid indole alkaloid produced by the medicinal plant Catharanthus roseus via strictosidine. It is a bridged compound, an organic heteropentacyclic compound, a methyl ester, a monoterpenoid indole alkaloid, a tertiary amino compound and an alkaloid ester. It is a conjugate base of a catharanthine(1+).


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,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>COc1cc(ccc1O)C(O)CC(O)c1cc(\C=C\CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O</smiles> <smiles>COc1cc(ccc1O)C(O)CC(O)c1cc(\C=C\CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O</smiles> is A neolignan isolated from the whole plant of Bidens parviflora that has been found to inhibit histamine release from the peritoneal exudate mast cells induced by antigen-antibody reaction. It has the role of metabolite . It has the role of histamine antagonist . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as diol  .    It is also related to or classified as secondary alcohol  . It is also related to or classified as neolignan , polyphenol , aromatic ether .


The molecule <smiles>N12C(NC(=CC1=O)C3=CC=C(C=C3)[N+]([O-])=O)=C(C(=N2)CC4=CC=CC=C4)C5=CC=C(C=C5)Cl</smiles> <smiles>N12C(NC(=CC1=O)C3=CC=C(C=C3)[N+]([O-])=O)=C(C(=N2)CC4=CC=CC=C4)C5=CC=C(C=C5)Cl</smiles> is A pyrazolopyrimidine that is 4H-pyrazolo[1,5-a]pyrimidin-7-one which is substituted at positions 2, 3, and 5 by benzyl, p-chlorophenyl, and p-nitrophenyl groups, respectively. It is an inhibitor of ADP-ribosylation factor 6 (ARF6), a member of the ADP ribosylation factor family of GTP-binding proteins. It has the role of inhibitor . It is also related to or classified as C-nitro compound , pyrazolopyrimidine , monochlorobenzenes .


The molecule <smiles>C1=CC=C(C=C1)C2=NN([N+](=N2)C3=CC=C(C=C3)[N+](=O)[O-])C4=CC=C(C=C4)I.[Cl-]</smiles> is an organic chloride salt having iodonitrotetrazolium as the counterion. It has a role as a histological dye. It contains an iodonitrotetrazolium.


The molecule <smiles>[H][C@]12C[C@]3([H])O[C@@]1(C)[C@H](O)[C@@]1(C2)C=CC(=O)[C@@](C)(CCC(O)=O)[C@]31[H]</smiles> <smiles>[H][C@]12C[C@]3([H])O[C@@]1(C)[C@H](O)[C@@]1(C2)C=CC(=O)[C@@](C)(CCC(O)=O)[C@]31[H]</smiles> is A polycyclic cage that is the 14-hydroxy derivative of platensic acid. It is isolated from Streptomyces platensis. It has the role of metabolite . Its functional parent is platensic acid .   It is also related to or classified as secondary alcohol  . It is also related to or classified as monocarboxylic acid , polycyclic cage , cyclic ether , cyclic ketone .


The molecule <smiles>CC1C23C4=C([C@@](C(=N4)/C=C\\5/C(=C(C(=N5)/C=C\\6/[C@H]([C@](C(=N6)/C=C(\\[N-]2)/[C@H]([C@@]3(CC(=O)O1)C)CCC(=O)[O-])(C)CC(=O)[O-])CCC(=O)[O-])CC(=O)[O-])CCC(=O)[O-])(C)CCC(=O)[O-])CC(=O)[O-].[Co]</smiles> is a precorrin carboxylic acid anion obtained by global deprotonation of the carboxy groups of cobalt(II)-factor IV. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as a bacterial metabolite. It is a conjugate base of a cobalt(II)-factor IV.


The molecule <smiles>COc1cc(ccc1O)C(=O)CC(O)c1cc(\C=C\CO)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>COc1cc(ccc1O)C(=O)CC(O)c1cc(\C=C\CO)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A neolignan isolated from the whole plant of Bidens parviflora that has been found to inhibit histamine release from the peritoneal exudate mast cells induced by antigen-antibody reaction. It has the role of metabolite . It has the role of histamine antagonist . It is also related to or classified as primary alcohol  . It is also related to or classified as beta-D-glucoside  .  It is also related to or classified as phenols  .  It is also related to or classified as secondary alcohol  . It is also related to or classified as neolignan , aromatic ether , beta-hydroxy ketone , aromatic ketone .


The molecule <smiles>Nc1ccc2cc3ccc(N)cc3[n+](CCCC(O)=O)c2c1</smiles> <smiles>Nc1ccc2cc3ccc(N)cc3[n+](CCCC(O)=O)c2c1</smiles> is the cationic form of 3,6-diamino-10-(3-carboxypropyl)acridine. It has the role of fluorochrome . It is also related to or classified as monocarboxylic acid , aminoacridines , acridinium ion .


The molecule <smiles>C1=CC(=C(C=C1Cl)C(=O)O)Cl</smiles> is a chlorobenzoic acid that is benzoic acid in which the ring hydrogens at positions 2 and 5 are substituted by chloro groups. It is a chlorobenzoic acid and a dichlorobenzene.


The molecule <smiles>[H][C@]12C[C@]3([H])O[C@@]1(C)C[C@@]1(C2)C=CC(=O)[C@@](C)(CCC(=O)OC)[C@]31[H]</smiles> <smiles>[H][C@]12C[C@]3([H])O[C@@]1(C)C[C@@]1(C2)C=CC(=O)[C@@](C)(CCC(=O)OC)[C@]31[H]</smiles> is A  polycyclic cage that is the methyl ester derivative of platensic acid. It is isolated from Streptomyces platensis. It has the role of metabolite . Its functional parent is platensic acid . It is also related to or classified as methyl ester  . It is also related to or classified as polycyclic cage , cyclic ether , cyclic ketone .


The molecule <smiles>FC(F)(F)c1cc(=O)oc2c3CCCN4CCCc(cc12)c34</smiles> <smiles>FC(F)(F)c1cc(=O)oc2c3CCCN4CCCc(cc12)c34</smiles> is coumarin 153. It has the role of fluorochrome . It is also related to or classified as 7-aminocoumarins .


The molecule <smiles>CCCC(=O)O[C@@H]1C[C@H]2[C@]([C@@H](C[C@@H]([C@]23[C@@H](O[C@@H](C3=C1)OC(=O)C)OC(=O)C)O)C)(C)CCC(=C)C=C</smiles> is a diterpenoid of the clerodane group isolated from the leaves and flowers of Casearia nigrescens. It exhibits cytotoxicity against A2780 human ovarian cancer cell line. It has a role as a metabolite and an antineoplastic agent. It is an acetate ester, a butyrate ester, a cyclic ether, a diterpenoid, an organic heterotricyclic compound and a secondary alcohol.


The molecule <smiles>COc1ccc2c(c3NCCc4cc5OCOc5c(c34)c2c1)-c1c2NCCc3cc4OCOc4c(c23)c2cc(OC)ccc12</smiles> <smiles>COc1ccc2c(c3NCCc4cc5OCOc5c(c34)c2c1)-c1c2NCCc3cc4OCOc4c(c23)c2cc(OC)ccc12</smiles> is an isoquinoline alkaloid that is a dimer of 10-methoxydehydroanonaine. Isolated from the roots of Polyalthia debilis, it exhibits moderate antimalarial activity by inhibiting the growth of the malarial parasite Plasmodium falciparum. It has the role of metabolite . It has the role of antimalarial . Its functional parent is (-)-annonaine . It is also related to or classified as isoquinoline alkaloid , isoquinolines , aromatic ether , oxacycle , biaryl .


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


The molecule <smiles>C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=S)(O1)O</smiles> is a nucleoside 3',5'-cyclic phosphorothioate having adenine as the nucleobase (the Sp-stereoisomer). It has a role as a protein kinase agonist. It is a member of purines and a nucleoside 3',5'-cyclic phosphorothioate. It derives from a 3',5'-cyclic AMP.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H](O[C@H]([C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O)O)CO)CO)O)O</smiles> is an amino trisacharide that is beta-D-galacopyranose in which the hydroxy groups at positions 3 and 4 have each been converted into the corresponding 2-acetamido-2-deoxy-beta-D-glucopyranosyl derivative. It is an amino trisaccharide, a member of acetamides and a glucosamine oligosaccharide. It derives from a beta-D-GlcpNAc-(1->4)-beta-D-Galp and a beta-D-GlcpNAc-(1->3)-beta-D-Galp.


The molecule <smiles>[H][C@]12C[C@]3([H])O[C@@]1(C)C[C@@]1(C2)C=CC(=O)[C@@](C)(CCC(O)=O)[C@]31[H]</smiles> <smiles>[H][C@]12C[C@]3([H])O[C@@]1(C)C[C@@]1(C2)C=CC(=O)[C@@](C)(CCC(O)=O)[C@]31[H]</smiles> is A polycyclic cage attached to a 2-carboxyethyl side chain. It is isolated from Streptomyces platensis. It has the role of metabolite . It is also related to or classified as monocarboxylic acid , polycyclic cage , cyclic ether , cyclic ketone .


The molecule <smiles>C[C@@]12CC[C@@]3([C@@]([C@]1(CC4=C(O2)C=C(OC4=O)C5=CC(=C(C=C5)OC)OC)O)(C(=O)C=CC3(C)C)C)O</smiles> is an organic heterotetracyclic compound that is 4a,12a-dihydroxy-4,4,6a,12b-tetramethyl-4a,6,6a,12,12a,12b-hexahydro-4H,11H-benzo[f]pyrano[4,3-b]chromene-1,11(5H)-dione substituted by 3,4-dimethoxyphenyl group at position 9 (the 4aR,6aR,12aS,12bS steroisomer). Isolated from the culture broth of Penicillium, it acts as a selective inhibitor of acetylcholinesterase. It has a role as a metabolite, an antimicrobial agent, an EC 3.1.1.7 (acetylcholinesterase) inhibitor and a Penicillium metabolite. It is an organic heterotetracyclic compound, an aromatic ether, a tertiary alcohol, a delta-lactone and an enone.


The molecule <smiles>C=12C=C3N(C(CC(C3=CC1C=C(C(O2)=O)C(OCC)=O)C)(C)C)CCCC(NCCN4C(C=CC4=O)=O)=O</smiles> <smiles>C=12C=C3N(C(CC(C3=CC1C=C(C(O2)=O)C(OCC)=O)C)(C)C)CCCC(NCCN4C(C=CC4=O)=O)=O</smiles> is ATTO 425-4. Its functional parent is ATTO 425-2 . It is also related to or classified as ethyl ester  . It is also related to or classified as organic heterotricyclic compound , maleimides .


The molecule <smiles>[H][C@]12Cc3ccccc3-c3c4OCOc4cc(CCN1)c23</smiles> <smiles>[H][C@]12Cc3ccccc3-c3c4OCOc4cc(CCN1)c23</smiles> is an aporphine alkaloid that exhibits anti-cancer, trypanocidal and antiplasmodial activites. It has the role of antineoplastic agent . It has the role of trypanocidal drug . It has the role of antiplasmodial drug . It is also related to or classified as aporphine alkaloid , oxacycle , organic heteropentacyclic compound .


The molecule <smiles>O[C@H]1[C@H](O[C@@H](O[C@@H]2[C@H]([C@H](O[C@@H]3[C@H](O)[C@H]([C@H](O[C@@H]4[C@H](OC(O)[C@@H]([C@H]4O)O)CO)O[C@@H]3CO)O)O[C@H](CO)[C@@H]2O)NC(C)=O)[C@@H]([C@H]1O)O)CO</smiles> <smiles>O[C@H]1[C@H](O[C@@H](O[C@@H]2[C@H]([C@H](O[C@@H]3[C@H](O)[C@H]([C@H](O[C@@H]4[C@H](OC(O)[C@@H]([C@H]4O)O)CO)O[C@@H]3CO)O)O[C@H](CO)[C@@H]2O)NC(C)=O)[C@@H]([C@H]1O)O)CO</smiles> is an amino tetrasaccharide consisting of beta-D-galactose, N-acetyl-beta-D-galactosamine, beta-D-galactose and D-glucose residues in a linear (1->3), (1->4), (1->4) sequence. It is also related to or classified as amino tetrasaccharide .


The molecule <smiles>O=[Ca]</smiles> is a member of the class of calcium oxides of calcium and oxygen in a 1:1 ratio. It has a role as a fertilizer.


The molecule <smiles>[H][C@@]12CC[C@]3(C[C@@]1(C)O)C=CC(=O)[C@@](C)(CCC(=O)Nc1c(O)ccc(C(O)=O)c1O)[C@]3([H])C2</smiles> <smiles>[H][C@@]12CC[C@]3(C[C@@]1(C)O)C=CC(=O)[C@@](C)(CCC(=O)Nc1c(O)ccc(C(O)=O)c1O)[C@]3([H])C2</smiles> is A polycyclic cage that is the 3-hydroxy derivative of platencin. It is isolated from Streptomyces platensis. It has the role of bacterial metabolite . Its functional parent is platencin .  It is also related to or classified as tertiary alcohol  . It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as dihydroxybenzoic acid , polycyclic cage , cyclic ketone , aromatic amide .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO[C@@]2(C[C@H]([C@H]([C@H](O2)[C@@H](CO)O)OP(=O)(O)O)O)C(=O)O)O)O</smiles> is an amino disaccharide consisting of a 3-deoxy-5-O-phosphono-D-manno-oct-2-ulose residue attached to beta-glucosamine via an alpha-(2->6)-linkage. It is an amino disaccharide and a glucosamine oligosaccharide.


The molecule <smiles>COc1cccc2c1c(c1NCCc3cc4OCOc4c2c13)-c1c2NCCc3cc4OCOc4c(c23)c2cccc(OC)c12</smiles> <smiles>COc1cccc2c1c(c1NCCc3cc4OCOc4c2c13)-c1c2NCCc3cc4OCOc4c(c23)c2cccc(OC)c12</smiles> is an isoquinoline alkaloid that is a dimer of 8-methoxydehydroanonaine. Isolated from the roots of Polyalthia debilis, it exhibits moderate antimalarial activity by inhibiting the growth of the malarial parasite Plasmodium falciparum. It has the role of metabolite . It has the role of antimalarial . Its functional parent is (-)-annonaine . It is also related to or classified as isoquinoline alkaloid , isoquinolines , aromatic ether , ring assembly , oxacycle , biaryl .


The molecule <smiles>CCCCCCCCCCCC(=O)OCCCCC</smiles> <smiles>CCCCCCCCCCCC(=O)OCCCCC</smiles> is A dodecanoate ester resulting from the formal condensation of the carboxy group of dodecanoic acid with the hydroxy group of pentan-1-ol. It has the role of flavouring agent . It has the role of animal metabolite . Its functional parent is pentan-1-ol . It is also related to or classified as dodecanoate ester  .


The molecule <smiles>CCCCOC1=NC2=CC=CC=C2C(=C1)C(=O)NCCN(CC)CC</smiles> is a monocarboxylic acid amide that is the 2-(diethylamino)ethyl amide of 2-butoxyquinoline-4-carboxylic acid. One of the most potent and toxic of the long-acting local anesthetics, its parenteral use was restricted to spinal anesthesia. It is now generally only used (usually as the hydrochloride) in creams and ointments and in suppositories for temporary relief of pain and itching associated with skin and anorectal conditions. It has a role as a topical anaesthetic. It is a monocarboxylic acid amide, a tertiary amino compound and an aromatic ether.


The molecule <smiles>[H][C@]12CC[C@@]3(C=CC(=O)[C@@](C)(CCC(=O)Nc4c(O)ccc(C(=O)OC)c4O)[C@]3([H])C1)[C@@H](O)C2=C</smiles> <smiles>[H][C@]12CC[C@@]3(C=CC(=O)[C@@](C)(CCC(=O)Nc4c(O)ccc(C(=O)OC)c4O)[C@]3([H])C1)[C@@H](O)C2=C</smiles> is A polycyclic cage that is the methyl ester derivative of platencin A3. It is isolated from Streptomyces platensis. It has the role of bacterial metabolite . Its functional parent is platencin A3 . It is also related to or classified as secondary carboxamide  . 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 polycyclic cage , cyclic ketone , aromatic amide .


The molecule <smiles>CCCCCCCCCCCCCCC[C@H]([C@H](COP(=O)(O)O)N)O</smiles> is a sphingoid 1-phosphate that is the monophosphorylated derivative of sphinganine. It has a role as a mouse metabolite. It derives from a sphinganine. It is a conjugate acid of a sphinganine 1-phosphate(1-).


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,6S,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]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>Cc1c(O)c2C(=O)C[C@H](Oc2c2C(c3ccccc3)C3=C(Oc12)C(C)(C)C(=O)C(C)(C)C3=O)c1ccccc1</smiles> <smiles>Cc1c(O)c2C(=O)C[C@H](Oc2c2C(c3ccccc3)C3=C(Oc12)C(C)(C)C(=O)C(C)(C)C3=O)c1ccccc1</smiles> is an organic heterotetracyclic compound that is 8,12-dihydro-2H,9H-pyrano[2,3-a]xanthene-4,9,11(3H,10H)-trione substituted by methyl groups at positions 6, 8, 8, 10 and 10 and phenyl groups at positions 2 and 12 respectively (the S-enantiomer). It is isolated from the leaves of Baeckea frutescens and exhibits cytotoxicity against leukemia cells. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as phenols  . It is also related to or classified as organic heterotetracyclic compound , extended flavonoid .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C=C\\C(C/C=C\\CCCC(=O)O)OO</smiles> is a hydroperoxy fatty acid that is (5Z,9E,11Z,14Z,17Z)-icosapentaenoic acid in which the hydroperoxy group is located at position 8. It is a hydroperoxy fatty acid, a long-chain fatty acid and a polyunsaturated fatty acid. It derives from an all-cis-5,8,11,14,17-icosapentaenoic acid. It is a conjugate acid of a (5Z,9E,11Z,14Z,17Z)-8-hydroperoxyicosapentaenoate.


The molecule <smiles>CN1C2=C(C(=O)N(C1=O)C)NC(=O)N2</smiles> is an oxopurine that is 7,9-dihydro-1H-purine-2,6,8(3H)-trionesubstituted by methyl groups at N-1 and N-3. It has a role as a metabolite. It derives from a 7,9-dihydro-1H-purine-2,6,8(3H)-trione. It is a conjugate acid of a 1,3-dimethylurate anion.


The molecule <smiles>[H][C@]12CC[C@@]3(C=CC(=O)[C@@](C)(CCC(=O)Nc4c(O)ccc(C(O)=O)c4O)[C@]3([H])C1)[C@@H](O)C2=C</smiles> <smiles>[H][C@]12CC[C@@]3(C=CC(=O)[C@@](C)(CCC(=O)Nc4c(O)ccc(C(O)=O)c4O)[C@]3([H])C1)[C@@H](O)C2=C</smiles> is A  polycyclic cage that is the 4-hydroxy derivative of  platencin. It is isolated from Streptomyces platensis. It has the role of bacterial metabolite . Its functional parent is platencin .  It is also related to or classified as monocarboxylic acid amide  .  It is also related to or classified as secondary alcohol  . It is also related to or classified as dihydroxybenzoic acid , polycyclic cage , cyclic ketone , aromatic amide .


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,7S,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>CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)O)NC(=O)C1=CC(=C(C=C1)Cl)Cl</smiles> is an N(2)-(3,4-dichlorobenzoyl)-N,N-dipentyl-alpha-glutamine that has (S)-configuration (the racemate is lorglumide, a CCK antagonist). It is a conjugate acid of a (S)-lorglumide(1-). It is an enantiomer of a (R)-lorglumide.


The molecule <smiles>[H+].[H+].[O-]C(=O)CCC([O-])=O.CN1CCN(CC1)C1=Nc2ccccc2Oc2ccc(Cl)cc12</smiles> <smiles>[H+].[H+].[O-]C(=O)CCC([O-])=O.CN1CCN(CC1)C1=Nc2ccccc2Oc2ccc(Cl)cc12</smiles> is loxapine succinate. It has the role of geroprotector . It is also related to or classified as succinate salt .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@H]2[C@H]([C@@H]([C@H](O[C@@H]2O[C@H]3[C@@H]([C@H](O[C@@H]([C@H]3O)O[C@H]4[C@H]([C@@H]([C@H](O[C@@H]4O[C@H]5[C@H]([C@@H]([C@H](O[C@@H]5O[C@H]6[C@H]([C@@H]([C@H](OC6O)CO)O)O)CO)O)O)CO)O)O)CO)O)CO)O)O)O)O)O)O</smiles> is a linear hexasaccharide consisting of D-mannosyl residues connected exclusively by alpha-linkages, obtained from acetolysis of Candida parapsilosis cell-wall D-mannan.


The molecule <smiles>CN1CC[C@@]23CCCC[C@@H]2[C@@H]1CC4=C3C=C(C=C4)OC.O.Br</smiles> is the hydrobromide and monohydrate of the antitussive drug dextromethorphan. It is a hydrate and a hydrobromide. It contains a dextromethorphan.


The molecule <smiles>[H][C@@]12C[C@@]3([H])[C@](C)(CCC(=O)Nc4c(O)ccc(C(=O)OC)c4O)C(=O)C=C[C@]3(C[C@@H]1O)CC2=C</smiles> <smiles>[H][C@@]12C[C@@]3([H])[C@](C)(CCC(=O)Nc4c(O)ccc(C(=O)OC)c4O)C(=O)C=C[C@]3(C[C@@H]1O)CC2=C</smiles> is A  polycyclic cage that is the methyl ester derivative of platencin A2. It is isolated from Streptomyces platensis. It has the role of bacterial metabolite . Its functional parent is platencin A2 . It is also related to or classified as secondary carboxamide  . It is also related to or classified as methyl ester  . It is also related to or classified as polycyclic cage , cyclic ketone , aromatic amide .


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,7R,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]ethanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(=C)CC[C@H](CC1=C2C(=C(C=C1O)O)C(=O)C[C@H](O2)C3=CC=C(C=C3)O)C(=C)C</smiles> is a trihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5, 7 and 4' and a lavandulyl group at position 8. Isolated from Physena madagascariensis, it exhibits antibacterial activity. It has a role as a metabolite and an antibacterial agent. It is a trihydroxyflavanone and a member of 4'-hydroxyflavanones.


The molecule <smiles>COC1=C(C)C2=C([C@H](C(C)C)c3c(O2)c(C)c(O)c2C(=O)C[C@H](Oc32)c2ccccc2)C(=O)C1(C)C</smiles> <smiles>COC1=C(C)C2=C([C@H](C(C)C)c3c(O2)c(C)c(O)c2C(=O)C[C@H](Oc32)c2ccccc2)C(=O)C1(C)C</smiles> is an organic heterotetracyclic compound that is 2,3,10,12-tetrahydro-4H,11H-pyrano[2,3-a]xanthene-4,11-dione substituted by methyl groups at positions 6, 8, 10, and 10, and by hydroxy, isopropyl, methoxy, phenyl, and groups at positions 5, 12, 9, and 2, respectively (the S,R-enantiomer). It is isolated from the leaves of Baeckea frutescens and exhibits cytotoxicity against leukemia cells. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as ether  . It is also related to or classified as phenols  . It is also related to or classified as organic heterotetracyclic compound , extended flavonoid .


The molecule <smiles>CC(=O)NC1=CC=C(C=C1)N2C(=O)C3C4CCC(C3C2=O)(CC4)NC(=O)OCC(=O)O</smiles> is a dicarboximide of bicyclo[2.2.2]octene, in which the nitrogen is substituted by a 4-acetamidophenyl group and one bridgehead is substituted by a 1-(carboxymethoxy)carboxamido group. It has a role as a hapten. It is a carbamate ester, a dicarboximide, a bridged compound and a member of acetamides.


The molecule <smiles>C[C@H](CCCC(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(CC[C@@H](C4)O)C)C)O</smiles> is a 3beta-hydroxy steroid that is 5beta-cholestane containing a double bond between positions 7 and 8, and substituted by an oxo group at position 6 and by hydroxy groups at the 3beta and 14alpha positions. It is a 3beta-hydroxy steroid, a 14alpha-hydroxy steroid, a 6-oxo steroid and an enone. It derives from an ecdysone. It derives from a hydride of a 5beta-cholestane.


The molecule <smiles>[H][C@@]12C[C@@]3([H])[C@](C)(CCC(=O)Nc4c(O)ccc(C(O)=O)c4O)C(=O)C=C[C@]3(C[C@@H]1O)CC2=C</smiles> <smiles>[H][C@@]12C[C@@]3([H])[C@](C)(CCC(=O)Nc4c(O)ccc(C(O)=O)c4O)C(=O)C=C[C@]3(C[C@@H]1O)CC2=C</smiles> is A polycyclic cage that is the 3-hydroxy derivative of platencin. It is isolated from Streptomyces platensis. It has the role of bacterial metabolite . Its functional parent is platencin .  It is also related to or classified as monocarboxylic acid amide  .  It is also related to or classified as secondary alcohol  . It is also related to or classified as dihydroxybenzoic acid , polycyclic cage , cyclic ketone , aromatic amide .


The molecule <smiles>C1=CC=C(C(=C1)O)OC2=CC=CC(=C2[O-])[O-]</smiles> is a phenolate anion obtained by selective deprotonation of the 2- and 2'-hydroxy groups of 2,2',3-trihydroxydiphenyl ether. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 2,2',3-trihydroxydiphenyl ether.


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,7R,8S)-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>COC1=C(C)C2=C([C@@H](C(C)C)c3c(O2)c(C)c(O)c2C(=O)C[C@H](Oc32)c2ccccc2)C(=O)C1(C)C</smiles> <smiles>COC1=C(C)C2=C([C@@H](C(C)C)c3c(O2)c(C)c(O)c2C(=O)C[C@H](Oc32)c2ccccc2)C(=O)C1(C)C</smiles> is an organic heterotetracyclic compound that is 2,3,10,12-tetrahydro-4H,11H-pyrano[2,3-a]xanthene-4,11-dione substituted by methyl groups at positions 6, 8, 10, and 10, and by hydroxy, isopropyl, methoxy, phenyl, and  groups at positions 5, 12, 9, and 2, respectively (the S,S-enantiomer). It is isolated from the leaves of Baeckea frutescens and exhibits cytotoxicity against leukemia cells. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as ether  . It is also related to or classified as phenols  . It is also related to or classified as organic heterotetracyclic compound , extended flavonoid .


The molecule <smiles>C1CN(CCN(CCCN(CCN(C1)CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O</smiles> is an azamacrocyle in which four nitrogen atoms at positions 1, 4, 8 and 11 of a fouteen-membered ring are each substituted with a carboxymethyl group. It has a role as a chelator. It derives from a hydride of a 1,4,8,11-tetraazacyclotetradecane.


The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C)O)O)O)O[C@@]23[C@]4([C@@](C2)([C@@]5(O[C@]4(O[C@]3(C5)C)[H])O)[H])COC(C6=CC=CC=C6)=O</smiles> <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C)O)O)O)O[C@@]23[C@]4([C@@](C2)([C@@]5(O[C@]4(O[C@]3(C5)C)[H])O)[H])COC(C6=CC=CC=C6)=O</smiles> is A semisynthetic monoterpene glycoside obtained by acetylation of the 6'-position of the natural product paeoniflorin. It has the role of anti-allergic agent . It has the role of anti-inflammatory agent . Its functional parent is paeoniflorin . It is also related to or classified as beta-D-glucoside  .   It is also related to or classified as lactol  . It is also related to or classified as acetate ester  . It is also related to or classified as bridged compound , benzoate ester , O-acyl carbohydrate , cyclic acetal , monoterpene glycoside , semisynthetic derivative .