The molecule <smiles>C1=CC=C2C(=C1)C=CC(=N2)/C=C/C3=CC=CC=C3O.Cl</smiles> is a hydrochloride salt resulting from the formal reaction of equimolar amounts of quininib and hydrogen chloride. It is an anti-angiogenic compound that exerts a dose-dependent antagonism of the cysteinyl leukotriene pathway, preferentially antagonising cysteinyl leukotriene receptor 1. It has a role as an angiogenesis inhibitor. It contains a quininib(1+).


The molecule <smiles>[H][C@@]1(CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@]1([H])C[C@@H]3O)[C@H](C)CCC(O)=O</smiles> <smiles>[H][C@@]1(CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@]1([H])C[C@@H]3O)[C@H](C)CCC(O)=O</smiles> is A  tetracyclic triterpenoid that is 25,26,27-trinorlanost-8-en-24-oic acid substituted by hydroxy groups at positions 3 and 7 and oxo groups at positions 11 and 15 respectively (the 3beta,5alpha,7beta stereoisomer). Isolated from the fruiting bodies of Ganoderma lucidum, it exhibits cytotoxicity against tumour cells. It has the role of metabolite . It has the role of antineoplastic agent . It has the role of EC 3.1.1.8 (cholinesterase) inhibitor .  It is also related to or classified as secondary alcohol  . It is also related to or classified as tetracyclic triterpenoid , dioxo monocarboxylic acid , cyclic terpene ketone .


The molecule <smiles>O[C@@]1([C@@]2([C@]([C@H](O)C1)(C(=CO[C@H]2O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO)C(OC)=O)[H])[H])C</smiles> <smiles>O[C@@]1([C@@]2([C@]([C@H](O)C1)(C(=CO[C@H]2O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO)C(OC)=O)[H])[H])C</smiles> is Shanzhiside methyl ester. It is also related to or classified as glycoside  . It is also related to or classified as iridoid monoterpenoid .


The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C3=NC=NC(=C3NC2=O)N)COP(=O)([O-])[O-])O</smiles> is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of 8-oxo-dAMP. It is a conjugate base of an 8-oxo-dAMP.


The molecule <smiles>C1=CC2=NC(=O)C(=C2C=C1Cl)C3=C(N(C(=S)S3)CCC(=O)O)O</smiles> is a member of the class of oxindoles that is 5-chloro-oxindole in which the methylene hydrogens at position 3 have been replaced by an N-(2-carboxyethyl)rhodanin-5-ylidene group. It has a role as an antineoplastic agent. It is a member of oxindoles, an organochlorine compound, a thiazolidinone and a monocarboxylic acid. It derives from a 3-methyleneoxindole and a rhodanine.


The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OCCCc1cc(OC)c2oc(cc2c1)-c1ccc2OCOc2c1</smiles> <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OCCCc1cc(OC)c2oc(cc2c1)-c1ccc2OCOc2c1</smiles> is A fatty acid ester obtained by the formal condensation of egonol with oleic acid. It has been isolated from the fruits of Styrax agrestis. It has the role of plant metabolite . Its functional parent is oleic acid . Its functional parent is egonol .  It is also related to or classified as fatty acid ester  . It is also related to or classified as aromatic ether , benzodioxoles , 1-benzofurans .


The molecule <smiles>C1=CC=C2C(=C1)C=NC=N2</smiles> is a mancude organic heterobicyclic parent that is naphthalene in which the carbon atoms at positions 1 and 3 have been replaced by nitrogen atoms. It is a mancude organic heterobicyclic parent, a member of quinazolines, an azaarene and an ortho-fused heteroarene.


The molecule <smiles>C[C@]12CC[C@@](C[C@H]1[C@@]3(CC[C@]4(C5=CC(=C(C(=C5C(=O)C=C4[C@]3(CC2)C)C=O)O)O)C)C)(C)C(=O)O</smiles> is a carbopolycyclic compound with formula C29H36O6, originally isolated from Tripterygium wilfordii. It has a role as a plant metabolite, an EC 2.4.1.17 (glucuronosyltransferase) inhibitor, an immunosuppressive agent, an anti-inflammatory agent and a nephroprotective agent. It is a carbopolycyclic compound, an enone, a cyclic ketone, an arenecarbaldehyde, an oxo monocarboxylic acid and a member of benzenediols.


The molecule <smiles>CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)/C=C/C4=CC=C(C=C4)O)O</smiles> is the S-(4-coumaroyl) derivative of coenzyme A. It is a 2-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from a 4-coumaric acid and a cinnamoyl-CoA. It is a conjugate acid of a 4-coumaroyl-CoA(4-).


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[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O[C@@]6(C[C@@H]([C@H]([C@@H](O6)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)[O-])O)O[C@H]7[C@H]([C@@H]([C@@H]([C@@H](O7)C)O)O)O)NC(=O)C)O)CO)O[C@H]8[C@H]([C@H](O[C@H]([C@@H]8O)O[C@@H]9[C@H](OC([C@@H]([C@H]9O)NC(=O)C)O)CO)CO)O)NC(=O)C)O)O)O</smiles> is a carbohydrate acid derivative anion resulting from the deprotonation of the carboxy group of alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc. The major species at pH 7.3 It is a monocarboxylic acid anion and a carbohydrate acid derivative anion. It derives from an alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc(1-). It is a conjugate base of an alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc.


The molecule <smiles>[H][C@@]1(CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@]1([H])CC3=O)[C@H](C)CC\C=C(/C)C=O</smiles> <smiles>[H][C@@]1(CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@]1([H])CC3=O)[C@H](C)CC\C=C(/C)C=O</smiles> is A tetracyclic triterpenoid that is lanosta-8,24-dien-26-al substituted by a beta-hydroxy group at position 3 and an oxo group at position 7. Isolated from Ganoderma lucidum and Ganoderma pfeifferi, it exhibits cytotoxic activity. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as aldehyde  .  It is also related to or classified as secondary alcohol  . It is also related to or classified as tetracyclic triterpenoid , cyclic terpene ketone .


The molecule <smiles>CC[C@]12C[C@@](C3=NC4=C([C@]35[C@H]1N(CC5)CC=C2)C=CC(=C4)OC)(C(=O)OC)O</smiles> is a monoterpenoid indole alkaloid that is a reactive intermediate in the biosynthesis of vindoline by Catharanthus roseus. It has a role as a plant metabolite. It is a monoterpenoid indole alkaloid, an organic heteropentacyclic compound, a methyl ester, an aromatic ether, a tertiary alcohol and a tertiary amino compound. It derives from a 16-hydroxytabersonine. It is a conjugate base of a (3R)-1,2-didehydro-3-hydroxy-16-methoxy-2,3-dihydrotabersoninium.


The molecule <smiles>C[S+](C)CCO</smiles> is a sulfonium compound that is mercaptoethanol bearing two S-methyl substituents. It is a sulfonium compound, an organic cation and a primary alcohol. It derives from a mercaptoethanol.


The molecule <smiles>CCCCC\C=C/C\C=C/CCCCCCCC(=O)OCCCc1ccc2oc(cc2c1)-c1ccc2OCOc2c1</smiles> <smiles>CCCCC\C=C/C\C=C/CCCCCCCC(=O)OCCCc1ccc2oc(cc2c1)-c1ccc2OCOc2c1</smiles> is A fatty acid ester that is egonol-9(Z),12(Z)linoleate in which the methoxy group at position 7 is replaced by a hydrogen. Isolated from the fruits of Styrax agrestis, it exhibits inhibitory activity against acetylcholinesterase. It has the role of plant metabolite . Its functional parent is linoleic acid . Its functional parent is egonol-9(Z),12(Z)linoleate . It is also related to or classified as polyunsaturated fatty ester , benzodioxoles , 1-benzofurans .


The molecule <smiles>C[C@H](N)Cc1ccccc1</smiles> <smiles>C[C@H](N)Cc1ccccc1</smiles> is A 1-phenylpropan-2-amine that has S configuration. It has the role of sympathomimetic agent . It has the role of adrenergic uptake inhibitor . It has the role of adrenergic agent . It has the role of dopaminergic agent . It has the role of neurotoxin . It has the role of dopamine uptake inhibitor . It is also related to or classified as 1-phenylpropan-2-amine  .


The molecule <smiles>C[C@H]1[C@H]2C=C[C@@]3(CO3)[C@](O2)(O[C@@H]1[C@H](C)/C=C(\\C)/C=C/C(=C\\4/C(=O)[C@@H](N(C4=O)[C@@H]5CC[C@@H]([C@@H](O5)C)O)[C@H](C)C(=O)NC)/O)C</smiles> is a monocarboxylic acid amide that is a broad-spectrum antibiotic produced by Streptomyces lydicus. It has a role as an antimicrobial agent, an EC 2.7.7.6 (RNA polymerase) inhibitor and a bacterial metabolite. It is a monocarboxylic acid amide, an enol, a pyrrolidinone, a N-glycosyl compound, a bridged compound, a cyclic ketal, a spiro-epoxide and an organic heterobicyclic compound.


The molecule <smiles>[C@@H]1(OCC[C@@H](CCC[C@H](C)CCC[C@@H](CCCC(C)CCC(CCC[C@H](CCC[C@H](CCC[C@H](CCOC1)C)C)C)C)C)C)CO</smiles> <smiles>[C@@H]1(OCC[C@@H](CCC[C@H](C)CCC[C@@H](CCCC(C)CCC(CCC[C@H](CCC[C@H](CCC[C@H](CCOC1)C)C)C)C)C)C)CO</smiles> is macrocyclic archaeol. Its functional parent is 2,3-di-O-phytanyl-sn-glycerol . It is also related to or classified as dialkylglycerol .


The molecule <smiles>OC(=O)[C@@H](COP(O)(O)=O)OP(O)(O)=O</smiles> <smiles>OC(=O)[C@@H](COP(O)(O)=O)OP(O)(O)=O</smiles> is the D-enantiomer of  2,3-bisphosphoglyceric acid. It has the role of mouse metabolite . It has the role of human blood serum metabolite . Its functional parent is D-glyceric acid . It is a conjugate acid of 2,3-bisphosphonato-D-glycerate(5-) . It is also related to or classified as 2,3-bisphosphoglyceric acid  .


The molecule <smiles>C=1(C=CC=CC1)C=2C(=C(C=CC2)O)O</smiles> <smiles>C=1(C=CC=CC1)C=2C(=C(C=CC2)O)O</smiles> is A member of the class of  hydroxybiphenyls that is 1,1'-biphenyl substituted by hydroxy groups at positions 2 and 3. It is also related to or classified as hydroxybiphenyls  . It is also related to or classified as catechols  .


The molecule <smiles>CC1(C)C(=O)CC[C@@]2(C3=C(C(C[C@@]12[H])=O)[C@@]4(CC[C@@]([C@@]4(C)CC3)([C@@H](CC/C=C(/C=O)\C)C)[H])C)C</smiles> <smiles>CC1(C)C(=O)CC[C@@]2(C3=C(C(C[C@@]12[H])=O)[C@@]4(CC[C@@]([C@@]4(C)CC3)([C@@H](CC/C=C(/C=O)\C)C)[H])C)C</smiles> is A tetracyclic triterpenoid that is  lanosta-8,24-dien-26-al substituted by oxo groups at positions 3 and 7. Isolated from Ganoderma lucidum and Ganoderma pfeifferi, it exhibits antiviral and cytotoxic activities. It has the role of metabolite . It has the role of antineoplastic agent . It has the role of anti-HSV agent .  It is also related to or classified as 3-oxo-5alpha-steroid  .   It is also related to or classified as 7-oxo steroid  . It is also related to or classified as steroid aldehyde , tetracyclic triterpenoid , cyclic terpene ketone .


The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)N)COP(=O)([O-])OP(=O)([O-])OP(=O)(O)[O-])O</smiles> is a 2'-deoxyribonucleoside triphosphate oxoanion that is a trianion of dGTP arising from partial deprotonation of the triphosphate OH groups. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a dGTP. It is a conjugate acid of a dGTP(4-).


The molecule <smiles>CCCCC\C=C/C\C=C/CCCCCCCC(=O)OCCCc1cc(OC)c2oc(cc2c1)-c1ccc2OCOc2c1</smiles> <smiles>CCCCC\C=C/C\C=C/CCCCCCCC(=O)OCCCc1cc(OC)c2oc(cc2c1)-c1ccc2OCOc2c1</smiles> is A fatty acid ester obtained by the formal condensation of egonol with linoleic acid. Isolated from the fruits of Styrax agrestis, it exhibits inhibitory activity against acetylcholinesterase. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . It has the role of plant metabolite . Its functional parent is linoleic acid . Its functional parent is egonol . It is also related to or classified as polyunsaturated fatty ester , aromatic ether , benzodioxoles , 1-benzofurans .


The molecule <smiles>CCCCCCCCCC(=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 an acyl-CoA(4-) species arising from deprotonation of the phosphate and diphosphate OH groups of decanoyl-CoA. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a saturated fatty acyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate base of a decanoyl-CoA.


The molecule <smiles>OC(=O)C(Cl)=C(Cl)C(Cl)=C(Cl)C(O)=O</smiles> <smiles>OC(=O)C(Cl)=C(Cl)C(Cl)=C(Cl)C(O)=O</smiles> is tetrachloromuconic acid. It is a conjugate acid of tetrachloromuconate(2-) . It is also related to or classified as chloromuconic acid .


The molecule <smiles>[H][C@@]12CCCN1C(=O)[C@H](NC(=O)[C@@H](NC(=O)c1ccc(C)c3oc4c(C)c(=O)c(N)c(C(=O)N[C@H]5[C@@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@]6([H])CCCN6C(=O)[C@H](NC5=O)C(C)C)c4nc13)[C@@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C2=O)C(C)C</smiles> <smiles>[H][C@@]12CCCN1C(=O)[C@H](NC(=O)[C@@H](NC(=O)c1ccc(C)c3oc4c(C)c(=O)c(N)c(C(=O)N[C@H]5[C@@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@]6([H])CCCN6C(=O)[C@H](NC5=O)C(C)C)c4nc13)[C@@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C2=O)C(C)C</smiles> is actinomycin D. It has the role of mutagen . It is also related to or classified as actinomycin  .


The molecule <smiles>CC1=C(C(=O)C2=CC=CC=C2C1=O)C/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CO</smiles> is a prenylnaphthoquinone obtained by hydroxylation of one of the terminal methyl groups of menaquinone-4. It has a role as a human metabolite. It is a prenylnaphthoquinone and a primary alcohol. It derives from a menatetrenone.


The molecule <smiles>CCC(=O)N1CC2(C1)[C@H]([C@H](N2CC3CCCC3)CO)C4=CC=C(C=C4)C=CC</smiles> <smiles>CCC(=O)N1CC2(C1)[C@H]([C@H](N2CC3CCCC3)CO)C4=CC=C(C=C4)C=CC</smiles> is LSM-37980. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)F)C(=O)N(C[C@@H]1OC)C)C)CC4CC4</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)F)C(=O)N(C[C@@H]1OC)C)C)CC4CC4</smiles> is N-[(5R,6S,9R)-8-(cyclopropylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-fluorobenzamide. 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](\C=C\C=C\C=C\C(O)=O)[C@@]3(C(=O)O[C@H](CSC[C@@H](NC(C)=O)C(O)=O)C3=O)C(=O)[C@]1(C)[C@@]1([H])C[C@@H](OC(C)=O)[C@H](C)[C@@H](O)[C@]1([H])C=C2</smiles> <smiles>[H][C@]12C[C@@H](\C=C\C=C\C=C\C(O)=O)[C@@]3(C(=O)O[C@H](CSC[C@@H](NC(C)=O)C(O)=O)C3=O)C(=O)[C@]1(C)[C@@]1([H])C[C@@H](OC(C)=O)[C@H](C)[C@@H](O)[C@]1([H])C=C2</smiles> is an organic heterotetracyclic compound isolated from the bacterial strain Streptomyces lucensis MA7349 and has been shown to exhibit antibacterial activity. It has the role of antimicrobial agent . It has the role of antibacterial agent . It has the role of bacterial metabolite . It is also related to or classified as organic sulfide  .     It is also related to or classified as acetate ester  . It is also related to or classified as ketolactone  . It is also related to or classified as acetamides , dicarboxylic acid , oxaspiro compound , organic heterotetracyclic compound .


The molecule <smiles>CC1=CC(=O)NO1</smiles> is a member of the class of isoxazoles carrying hydroxy and methyl substituents at positions 3 and 5 respectively. It is used worldwide as a systemic soil and seed fungicide for the control of diseases caused by Fusarium, Aphanomyces, Pythium, and Corticium spp. in rice, sugarbeet, fodderbeet, vegetables, cucurbits, and ornamentals. It has a role as an antifungal agrochemical. It is a member of isoxazoles and a heteroaryl hydroxy compound.


The molecule <smiles>CC(C(C)(C)C(=O)O)O</smiles> is a 3-hydroxy monocarboxylic acid that is 2,2-dimethylbutyric acid carrying a single hydroxy substituent at position 3. It has a role as a rat metabolite and a drug metabolite.


The molecule <smiles>CCCCCCCCCCCCCCC\C=C/CCCCC(N)=O</smiles> <smiles>CCCCCCCCCCCCCCC\C=C/CCCCC(N)=O</smiles> is 6-cis-Docosenamide. It has the role of metabolite . It is also related to or classified as primary fatty amide  .


The molecule <smiles>OC(C(O)C([O-])=O)C([O-])=O</smiles> <smiles>OC(C(O)C([O-])=O)C([O-])=O</smiles> is A tartaric acid anion that is the conjugate base of 3-carboxy-2,3-dihydroxypropanoate. It has the role of plant metabolite . It has the role of human xenobiotic metabolite .  It is also related to or classified as C4-dicarboxylate  . It is also related to or classified as tartrate .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)[C@H](C)CO)C)CN(C)CC4CCCCC4</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)[C@H](C)CO)C)CN(C)CC4CCCCC4</smiles> is 1-[(3R,9R,10R)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-fluorophenyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1(C2CCC1(C(=O)C2=O)C)C</smiles> is a bornane monoterpenoid that is bicyclo[2.2.1]heptane substituted by methyl groups at positions 1, 7 and 7 and oxo groups at positions 2 and 3. It is a bornane monoterpenoid and a carbobicyclic compound.


The molecule <smiles>CC(C(O)=O)C(C)(O)C(O)=O</smiles> <smiles>CC(C(O)=O)C(C)(O)C(O)=O</smiles> is A 2-hydroxydicarboxylic acid that is malic acid substituted by methyl groups at positions 2 and 3. Its functional parent is malic acid . It is a conjugate acid of 2,3-dimethylmalate(2-) . It is also related to or classified as 2-hydroxydicarboxylic acid .


The molecule <smiles>COc1cc2C[C@@H](C)[C@@H](C)[C@@H](OC(=O)\C=C\c3ccccc3)c3cc4OCOc4c(OC)c3-c2c(O)c1OC</smiles> <smiles>COc1cc2C[C@@H](C)[C@@H](C)[C@@H](OC(=O)\C=C\c3ccccc3)c3cc4OCOc4c(OC)c3-c2c(O)c1OC</smiles> is A lignan isolated from the roots and stems of Kadsura longipedunculata and has been shown to exhibit inhibitory activity against HIV-1 protease. It has the role of metabolite . It has the role of HIV protease inhibitor . It is also related to or classified as lignan  . It is also related to or classified as aromatic ether , cinnamate ester , organic heterotetracyclic compound .


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(=O)C3CCCCC3)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(=O)C3CCCCC3)C</smiles> is 1-[(4R,7S,8R)-5-[cyclohexyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-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]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)O[C@@]1(CC[C@@H](C)CO)O</smiles> is a steroid saponin that is protodioscin lacking the 26-O-glucosyl moiety. It has a role as a metabolite. It is a steroid saponin, a trisaccharide derivative, a pentacyclic triterpenoid and a cyclic hemiketal. It derives from a diosgenin. It derives from a hydride of a spirostan.


The molecule <smiles>CCCCCCCCCCCCC[C@@H]1CC(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2C[C@@H](C[C@H]2C(=O)N[C@@H](C(=O)N[C@H](C(=O)N3CC[C@@H]([C@H]3C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C(=O)N[C@H](C(=O)O1)CCCN)[C@@H](C)O)[C@@H](CC(=O)N)O)O)[C@@H](C)O)[C@@H](C)O)O)C(C)C)CC4=CC=C(C=C4)O)C)[C@@H](C)O</smiles> is a 40-membered macrocyclic cyclodepsipeptide that consists of a 3-hydroxypalmitoyl moiety linked to a peptide sequence of 12 amino acids and cyclised head-to-tail. It is isolated from an unidentified Fungus and exhibits antifungal activity. It has a role as an antifungal agent. It is a cyclodepsipeptide, a member of phenols, a member of pyrrolidines and a macrocycle. It derives from a 3-hydroxypalmitic acid. It is a conjugate base of a FR901469(1+).


The molecule <smiles>C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H]([C@@]5(C)C=O)O)C)C</smiles> is a 3beta-hydroxy-4alpha-formyl-4beta-methylsteroid that is 9beta-9,19-cyclolanost-24-ene-3beta,28-diol in which the hydroxy group at position 28 has been oxidised to the corresponding aldehyde. It is a 3beta-hydroxy-4alpha-formyl-4beta-methylsteroid and a pentacyclic triterpenoid. It derives from a 9beta-9,19-cyclolanost-24-ene-3beta,28-diol.


The molecule <smiles>COc1cc(ccc1O)[C@H]1OC[C@@H]([C@@H]1CO)C(=O)c1ccc(O)c(OC)c1</smiles> <smiles>COc1cc(ccc1O)[C@H]1OC[C@@H]([C@@H]1CO)C(=O)c1ccc(O)c(OC)c1</smiles> is A lignan which consists of tetrahydrofuran skeleton substituted by a hydroxymethyl group at position 4, a 4-hydroxy-3-methoxyphenyl group at position 5 and a 4-hydroxy-3-methoxybenzoyl group at position 3. It has been isolated from the roots of Rubia yunnanensis. It has the role of plant metabolite . It is also related to or classified as guaiacols  . It is also related to or classified as primary alcohol  . It is also related to or classified as lignan  . It is also related to or classified as polyphenol , oxolanes , aromatic ketone .


The molecule <smiles>CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is an acyl-CoA(4-) that is the tetraanion of butyryl-CoA, arising from deprotonation of phosphate and diphosphate functions. It has the role of human metabolite . It is also related to or classified as short chain fatty acyl-CoA(4-)  . It is also related to or classified as acyl-CoA(4-)  .


The molecule <smiles>C[C@]1(CCC[C@]2([C@H]1CC[C@@]3([C@@H]2C[C@H]([C@]4([C@H]3CC=C5[C@@H]4COC5=O)C)O)C)C)CO</smiles> is a scalarane sesterterpenoid that is 12-O-deacetyl-12-epi-19-deoxy-scalarin substituted by an additional hydroxy group at position 21. It has been isolated from the sponge, Hyattella species. It has a role as an animal metabolite. It is a gamma-lactone, an organic heteropentacyclic compound and a scalarane sesterterpenoid. It derives from a 12-epi-scalarin.


The molecule <smiles>CCCCCCCCCCCCCC(C)C(O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCCCCCCCCCCCC(C)C(O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is the 2-hydroxy-3-methylhexadecanoyl derivative of coenzyme A. Its functional parent is 2-hydroxy-3-methylhexadecanoic acid . It is a conjugate acid of 2-hydroxy-3-methylhexadecanoyl-CoA(4-) . It is also related to or classified as 2-hydroxy-3-methylacyl-CoA  .


The molecule <smiles>O([C@H]1[C@H](O[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)[C@@H](O[C@H]([C@H]1O)C)O)[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO</smiles> <smiles>O([C@H]1[C@H](O[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)[C@@H](O[C@H]([C@H]1O)C)O)[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO</smiles> is A trisaccharide that is alpha-L-fucopyranose in which the hydroxy groups at positions 2 and 3 have each been converted into the corresponding beta-D-galactopyranosyl derivative. It is also related to or classified as glycoside  .


The molecule <smiles>Cc1c(NO)cc(NO)cc1[N+]([O-])=O</smiles> <smiles>Cc1c(NO)cc(NO)cc1[N+]([O-])=O</smiles> is A member of the class of nitrotoluenes that is ortho-nitrotoluene bearing two additional hydroxylamino substituents located at the two positions meta to the nitro group. It has the role of xenobiotic metabolite . It is also related to or classified as hydroxylamines , nitrotoluene .


The molecule <smiles>N1C([C@@H](NC([C@]2(N(CCC2)C(=O)[C@@H](NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)C1)CC4=CC=C(C=C4)O)[H])=O)CC5=CC=CC=C5)=O</smiles> <smiles>N1C([C@@H](NC([C@]2(N(CCC2)C(=O)[C@@H](NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)C1)CC4=CC=C(C=C4)O)[H])=O)CC5=CC=CC=C5)=O</smiles> is A homodetic cyclic peptide composed of glycyl, L-phenylalanyl, L-tyrosyl, L-prolyl and L-phenylalanyl residues joined sequentially to give a 15-membered macrocycle. Isolated from Dianthus superbus var longicalycinus, it exhibits anti-cancer activity. 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>C[C@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)C)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)C)C(=O)N(C[C@H]1OC)C)C</smiles> is N-[(4R,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]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[Ni]</smiles> is chemical element (nickel group element atom) with atomic number 28. It has a role as an epitope and a micronutrient. It is a nickel group element atom and a metal allergen.


The molecule <smiles>[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C1=C(N=C2C=CC=CC2=N1)C(O)=O)C(O)=O</smiles> <smiles>[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C1=C(N=C2C=CC=CC2=N1)C(O)=O)C(O)=O</smiles> is A semisynthetic penicillase-resistant penicillin with antibacterial activity; it binds to and inactivates penicillin-binding proteins (PBPs) located on the inner membrane of the bacterial cell wall. It has the role of antibacterial drug . It is also related to or classified as penicillin  . It is also related to or classified as quinoxaline derivative .


The molecule <smiles>C1=CN2[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)OC2=NC1=N</smiles> is an organic heterotricyclic compound resulting from the formal condensation of the oxo group of cytidine to the 2' position with loss of water to give the corresponding cyclic ether. A prodrug, it is metabolised to the antineoplastic agent cytarabine, so is used to maintain a more constant antineoplastic action. It has a role as a prodrug, an antimetabolite and an antineoplastic agent. It is an organic heterotricyclic compound and a diol. It is a conjugate base of an ancitabine(1+).


The molecule <smiles>COc1cc(ccc1O)[C@@H]1[C@@H](CO)[C@H](CO)Cc2cc(OC)c(O)cc12</smiles> <smiles>COc1cc(ccc1O)[C@@H]1[C@@H](CO)[C@H](CO)Cc2cc(OC)c(O)cc12</smiles> is A lignan that is  5,6,7,8-tetrahydronaphthalen-2-ol substituted by hydroxymethyl groups at positions 6 and 7, a methoxy group at position 3 and a 4-hydroxy-3-methoxyphenyl group at position 8. It has been isolated from the roots of Rubia yunnanensis. It has the role of plant metabolite . It is also related to or classified as guaiacols  . It is also related to or classified as primary alcohol  . It is also related to or classified as lignan  . It is also related to or classified as polyphenol .


The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COCC(COP(O)(O)=O)OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C</smiles> <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COCC(COP(O)(O)=O)OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C</smiles> is 2,3-bis-O-(geranylgeranyl)glycerol 1-phosphate. It is a conjugate acid of 2,3-bis-O-(geranylgeranyl)glycerol 1-phosphate(2-) . It is also related to or classified as geranylgeranylglycerol 1-phosphate .


The molecule <smiles>CCN(CC)C(=O)N[C@@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)C2=C1)C</smiles> is a monocarboxylic acid amide. It has a role as an antiparkinson drug, a serotonergic agonist, a dopamine agonist and an antidyskinesia agent. It derives from a hydride of an ergoline.


The molecule <smiles>OC(=O)CCc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CC(O)=O)c(CCC(O)=O)c5CC(O)=O)c(CCC(O)=O)c4CC(O)=O)c(CC(O)=O)c3CCC(O)=O</smiles> <smiles>OC(=O)CCc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CC(O)=O)c(CCC(O)=O)c5CC(O)=O)c(CCC(O)=O)c4CC(O)=O)c(CC(O)=O)c3CCC(O)=O</smiles> is uroporphyrinogen III. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It is a conjugate acid of uroporphyrinogen III(8-) . It is also related to or classified as uroporphyrinogen .


The molecule <smiles>COc1cc(CO[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H]2O)cc(OC)c1OC</smiles> <smiles>COc1cc(CO[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H]2O)cc(OC)c1OC</smiles> is an O-acyl carbohydrate consisting of 6-O-beta-D-glucopyranosyl-beta-D-glucopyranose attached to a 3,4,5-trimethoxybenzyl and a galloyl group at positions 1 and 3 respectively. Isolated from Symplocos racemosa, it exhibits inhibitory activity against chymotrypsin. It has the role of metabolite . It has the role of EC 3.4.21.1 (chymotrypsin) inhibitor . It is also related to or classified as gallate ester , methoxybenzenes , O-acyl carbohydrate , disaccharide derivative .


The molecule <smiles>C[C@@H]1C[C@H]2CC3=N[C@@H](CC[C@@]3([C@@H]4C[C@H]2[C@H](C1)N(C4)C)O)C[C@H]5C[C@@H](C[C@@H]6[C@H]5CCCN6C(=O)C)C</smiles> is an organonitrogen heterocyclic compound that is lucidine B in which the hydrogen at the 4a position of the dodecahydrobenzo[5,6]cyclohepta[1,2-b]pyridinyl moiety is substituted by a hydroxy group. It is an organonitrogen heterocyclic compound, a tertiary alcohol, a tertiary amino compound and a decahydroquinoline alkaloid. It derives from a lucidine B.


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)COP(=O)(O)O</smiles> is a 1-acyl-2-oleoyl-sn-glycero-3-phosphate(2-) in which the 1-acyl substituent is specified as arachidonoyl. It derives from an oleic acid and an arachidonic acid. It is a conjugate acid of a 1-arachidonoyl-2-oleoyl-sn-glycero-3-phosphate(2-).


The molecule <smiles>COc1c(O)cc2oc(cc(=O)c2c1O)-c1ccccc1O</smiles> <smiles>COc1c(O)cc2oc(cc(=O)c2c1O)-c1ccccc1O</smiles> is A trihydroxyflavone that is flavone substituted by hydroxy groups at positions 5, 7 and 2' and a methoxy group at position 6. It has been isolated from the roots of Rubia yunnanensis. It has the role of plant metabolite . Its functional parent is flavone . It is also related to or classified as monomethoxyflavone  . It is also related to or classified as trihydroxyflavone .


The molecule <smiles>O1C(/C(/[C@@H]2[C@H]1C3=C(C2)C=CC=C3)=C/O[C@@H]4OC(C(=C4)C)=O)=O</smiles> <smiles>O1C(/C(/[C@@H]2[C@H]1C3=C(C2)C=CC=C3)=C/O[C@@H]4OC(C(=C4)C)=O)=O</smiles> is A (3E)-3-{[(4-methyl-5-oxo-2,5-dihydrofuran-2-yl)oxy]methylidene}-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]furan-2-one that has (3E,3aR,8bS) configuration in the indenofuranone moiety and R at the chiral centre in the furanone ring. It is also related to or classified as (3E)-3-{[(4-methyl-5-oxo-2,5-dihydrofuran-2-yl)oxy]methylidene}-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]furan-2-one  . It is also related to or classified as synthetic strigolactone .


The molecule <smiles>CC/C=C\\C[C@@H](/C=C/C=C\\C=CC=C[C@@H]([C@@H](C/C=C\\CCC(=O)O)O)SC[C@@H](C(=O)NCC(=O)O)N)O</smiles> is a docosanoid that is (7R,17S)-dihydroxy-(4Z,9,11,13Z,15E,19Z)-docosahexaenoic acid in which a cysteinylglycinyl group is attached at position 8S via a sulfide linkage. An intermediate of specialised proresolving mediators. It has a role as a specialised pro-resolving mediator and a human xenobiotic metabolite. It is a dicarboxylic acid, a dipeptide, a docosanoid, an organic sulfide and a secondary allylic alcohol. It is a conjugate acid of an (8S)-glycinylcystein-S-yl-(7R,17S)-dihydroxy-(4Z,9,11,13Z,15E,19Z)-docosahexaenoate(1-).


The molecule <smiles>OCC(=O)c1ccc(O)cc1</smiles> <smiles>OCC(=O)c1ccc(O)cc1</smiles> is A dihydroxyacetophenone that is ethanone substituted by a hydroxy group at position 2 and a 4-hydroxyphenyl group at position 1. It is also related to or classified as primary alpha-hydroxy ketone  .  It is also related to or classified as phenols  . It is also related to or classified as dihydroxyacetophenone .


The molecule <smiles>C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)OP(=O)(O)O)O)O)O)C(=O)O</smiles> is a nicotinic acid dinucleotide that is NADP(+) in which the carboxamide group on the pyridine ring is replaced by a carboxy group. It has a role as a calcium channel agonist, a signalling molecule and a metabolite. It derives from a NADP(+). It is a conjugate acid of a nicotinate-adenine dinucleotide phosphate(4-).


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(C(=O)O)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-carboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with one of the the carboxy groups of 2-carboxytetracosanoic acid. It is a conjugate acid of a 2-carboxytetracosanoyl-CoA(5-).


The molecule <smiles>C(=O)([C@@H]([NH3+])[C@H](C(=O)[O-])C)[O-]</smiles> <smiles>C(=O)([C@@H]([NH3+])[C@H](C(=O)[O-])C)[O-]</smiles> is conjugate base of erythro-3-methyl-L-aspartic acid, major microspecies at pH 7.3. It is also related to or classified as alpha-amino-acid anion .


The molecule <smiles>COc1ccc(CO[C@@H]2O[C@H](CO[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@@H](O)[C@H](OC(=O)c3ccccc3)[C@H]2O)cc1</smiles> <smiles>COc1ccc(CO[C@@H]2O[C@H](CO[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@@H](O)[C@H](OC(=O)c3ccccc3)[C@H]2O)cc1</smiles> is an O-acyl carbohydrate consisting of 6-O-beta-D-glucopyranuronosyl-beta-D-glucopyranose attached to a 4-methoxybenzyl and a benzoyl group at positions 1 and 3 respectively. Isolated from Symplocos racemosa, it exhibits inhibitory activity against chymotrypsin. It has the role of metabolite . It has the role of EC 3.4.21.1 (chymotrypsin) inhibitor . It is also related to or classified as monomethoxybenzene , benzoate ester , O-acyl carbohydrate , disaccharide derivative .


The molecule <smiles>C1[C@H]([C@@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)O</smiles> is a a gallocatechin that has (2S,3R)-configuration. It has a role as an antioxidant, a radical scavenger and a metabolite. It is an enantiomer of a (+)-gallocatechin.


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)CC3CC3</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)CC3CC3</smiles> is N-[(3R,9S,10R)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1=CC=CC=C1OS(=O)(=O)O</smiles> is an aryl sulfate that is o-cresol in which the phenolic hydrogen has been replaced by a sulfo group. It derives from an o-cresol. It is a conjugate acid of an o-cresol sulfate.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCC\C=C\CCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCC\C=C\CCCCCCCC</smiles> is (2S,3S,4R,9E)-1,3,4-trihydroxyl-2-[(2'R)-2'-hydroxytetracosanoylamino]-9-octadecene. It has the role of metabolite . It is also related to or classified as N-acylphytosphingosine  .


The molecule <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H](N)COP(O)(O)=O</smiles> <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H](N)COP(O)(O)=O</smiles> is A phosphosphingolipid that consists of sphingosine having a phospho group attached at position 1. It has the role of vasodilator agent . It has the role of signalling molecule . It has the role of sphingosine-1-phosphate receptor agonist . It has the role of T-cell proliferation inhibitor . It has the role of mouse metabolite . Its functional parent is sphingosine . It is a conjugate acid of sphingosine 1-phosphate(1-) . It is also related to or classified as sphingoid 1-phosphate  .


The molecule <smiles>C1=CC=NC(=C1)C2=NC(=CC=C2)C3=CC=CC=N3</smiles> is a tridentate heterocyclic ligand that binds metals at three meridional sites giving two adjacent 5-membered MN2C2 chelate rings. It has a role as a chelator.


The molecule <smiles>CCCCCCCCCCC(C(=O)[O-])O</smiles> is a 2-hydroxy fatty acid anion resulting from the deprotonation of the carboxy group of 2-hydroxydodecanoic acid. The major microspecies at pH 7.3 It derives from a dodecanoate. It is a conjugate base of a 2-hydroxydodecanoic acid.


The molecule <smiles>C=C1CC1CC(=O)C(=O)O</smiles> is a 2-oxo monocarboxylic acid that is pyruvic acid in which one of the methyl hydrogens has been replaced by a methylenecyclopropyl group. It has a role as a rat metabolite and a xenobiotic metabolite. It is a 2-oxo monocarboxylic acid, a member of cyclopropanes and an olefinic compound. It derives from a pyruvic acid.


The molecule <smiles>[H][C@@]12CC\C(C)=C\CC\C(=C\CC\C(C)=C\[C@]1([H])OC(=O)[C@H]2CN(C)C)C(O)=O</smiles> <smiles>[H][C@@]12CC\C(C)=C\CC\C(=C\CC\C(C)=C\[C@]1([H])OC(=O)[C@H]2CN(C)C)C(O)=O</smiles> is A cembrane diterpenoid isolated from Lobophytum and shown to have anti-HIV-1 activity. It has the role of anti-HIV-1 agent . It has the role of coral metabolite .  It is also related to or classified as tertiary amine  . It is also related to or classified as gamma-lactone  . It is also related to or classified as monocarboxylic acid , cembrane diterpenoid .


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


The molecule <smiles>C/C=C/CCCCC(=O)C(C)C(=O)N1CCC[C@@H]1CO</smiles> is a pyrrolidine alkaloid that is a monocarboxylic acid amide obtained by the formal condensation of (8E)-2-methyl-3-oxodec-8-enoic acid with (2R)-pyrrolidin-2-ylmethanol. Isolated from the the cultured broth of the fungus Penicillium citrinum, it exhibits anti-fungal and antibacterial activity. It has a role as an antibacterial agent, an antifungal agent and a Penicillium metabolite. It is a pyrrolidine alkaloid, a primary alcohol and a monocarboxylic acid amide.


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\CCCC/C=C\\CCCC(=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 an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (5Z,11Z,14Z,17Z)-icosatetraenoyl-CoA; major species at pH 7.3. It is a polyunsaturated fatty acyl-CoA(4-) and an (11Z)-Delta(11)-fatty acyl-CoA(4-). It is a conjugate base of a (5Z,11Z,14Z,17Z)-icosatetraenoyl-CoA.


The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc4C(=O)c5cc(O)ccc5C(=O)c4c(O)c3C)O[C@H](CO)[C@@H](O)[C@@H]2OC(C)=O)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc4C(=O)c5cc(O)ccc5C(=O)c4c(O)c3C)O[C@H](CO)[C@@H](O)[C@@H]2OC(C)=O)[C@H](O)[C@H](O)[C@H]1O</smiles> is A disaccharide derivative that is 1,3,6-trihydroxy-2-methyl-9,10-anthraquinone attached to a (3'-O-acetyl)-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranosyl residue at position 3 via a glycosidic linkage. It has been isolated from the roots of Rubia yunnanensis. It has the role of plant metabolite . Its functional parent is 1,3,6-trihydroxy-2-methyl-9,10-anthraquinone . It is also related to or classified as dihydroxyanthraquinone  . It is also related to or classified as acetate ester  . It is also related to or classified as disaccharide derivative .


The molecule <smiles>CCOP(=S)(OCC)SCCSCC</smiles> is an organic thiophosphate that is the diethyl ester of S-[2-(ethylsulfanyl)ethyl] dihydrogen phosphorodithioate. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an acaricide and an agrochemical. It is an organic thiophosphate and an organothiophosphate insecticide.


The molecule <smiles>CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\CC12OC1(C)C(=O)C1=C(C=CC=C1)C2=O</smiles> <smiles>CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\CC12OC1(C)C(=O)C1=C(C=CC=C1)C2=O</smiles> is 2,3-epoxyphylloquinone. It has the role of xenobiotic metabolite . It has the role of rat metabolite .   It is also related to or classified as epoxide  . It is also related to or classified as phylloquinones , organic heterotricyclic compound .


The molecule <smiles>[H][C@@]12OC(=O)C(=C)[C@]1([H])CC\C(C)=C\CC\C(=C\CC\C(C)=C\2)C(O)=O</smiles> <smiles>[H][C@@]12OC(=O)C(=C)[C@]1([H])CC\C(C)=C\CC\C(=C\CC\C(C)=C\2)C(O)=O</smiles> is A cembrane diterpenoid isolated from Lobophytum hedleyi and Lobophytum. It exhibits anti-HIV-1 activity. It has the role of anti-HIV-1 agent . It has the role of coral metabolite .  It is also related to or classified as gamma-lactone  . It is also related to or classified as monocarboxylic acid , cembrane diterpenoid .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1OP(=O)(O)OC[C@@H](C(=O)O)N)CO)O)O</smiles> is an N-acyl-D-glucosamine 1-phosphate in which the phosphate group of 2-(acetylamino)-2-deoxyglucose 1-phosphate is esterified by the alcoholic hydroxy group of L-serine. It is a N-acyl-D-glucosamine 1-phosphate, an O-phosphoamino acid and a L-serine derivative. It is a conjugate acid of an O-(N-acetylglucosamine-1-phosphonatooxy)-L-serine(1-).


The molecule <smiles>C/C/1=C\\CC/C(=C/[C@@H]([C@H](CC1)C(C)C)O)/C</smiles> is a germacrane sesquiterpenoid derived from germacrane by dehydrogenation between the 1-10 and 4-5 positions as well as hydroxylation at position 6. It is a germacrane sesquiterpenoid and a secondary alcohol.


The molecule <smiles>C[C@H]1CCC/C(=C\\C[C@H](OC(=O)C[C@@H](C(C(=O)[C@@H]([C@H]1O)C)(C)C)O)/C(=C/C2=CSC(=N2)C)/C)/C</smiles> is an epithilone that is epithilone C in which the hydrogen at position 13 of the oxacyclohexadec-13-ene-2,6-dione macrocycle has been replaced by a methyl group. It has a role as a microtubule-stabilising agent.


The molecule <smiles>CC(=O)OC[C@H]1O[C@@H](Oc2cc3C(=O)c4cc(O)ccc4C(=O)c3c(O)c2C)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O</smiles> <smiles>CC(=O)OC[C@H]1O[C@@H](Oc2cc3C(=O)c4cc(O)ccc4C(=O)c3c(O)c2C)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O</smiles> is A disaccharide derivative that is 1,3,6-trihydroxy-2-methyl-9,10-anthraquinone attached to a (6'-O-acetyl)-beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranosyl residue at position 3 via a glycosidic linkage. It has been isolated from the roots of Rubia yunnanensis. It has the role of plant metabolite . Its functional parent is 1,3,6-trihydroxy-2-methyl-9,10-anthraquinone . It is also related to or classified as dihydroxyanthraquinone  . It is also related to or classified as acetate ester  . It is also related to or classified as disaccharide derivative .


The molecule <smiles>O1C(/C(/[C@@H]2[C@H]1C3=C(C2)C=CC=C3)=C/O[C@@H]4OC(C(=C4)C)=O)=O.O1C(/C(/[C@H]2[C@@H]1C3=C(C2)C=CC=C3)=C/O[C@H]4OC(C(=C4)C)=O)=O</smiles> <smiles>O1C(/C(/[C@@H]2[C@H]1C3=C(C2)C=CC=C3)=C/O[C@@H]4OC(C(=C4)C)=O)=O.O1C(/C(/[C@H]2[C@@H]1C3=C(C2)C=CC=C3)=C/O[C@H]4OC(C(=C4)C)=O)=O</smiles> is A racemate comprising equimolar amounts of (+)-GR24 and (-)-GR24. It has been found to inhibit lateral shoot branching (see Nature 2008, v455, 189), stimulate germination of Striga (witchweeds), and aid in the symbiosis of over 80% of terrestrial plants with fungi at arbuscular mycorrihizae in roots. It is also related to or classified as racemate .


The molecule <smiles>C([C@@H]([C@@H](CO)O)O)C(=O)C=O</smiles> is a deoxyketohexose comprising the open-chain form of D-glucose lacking the -OH group at the 3-position and having the keto group at the 2-position. It is a deoxyketohexose and a deoxyglucose.


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C)CC3CC3</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C)CC3CC3</smiles> is 1-[(4S,7R,8R)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@@]12OC(=O)C(=C)[C@]1([H])CC\C(C)=C\CC\C(=C/CC\C(C)=C\2)C(O)=O</smiles> <smiles>[H][C@@]12OC(=O)C(=C)[C@]1([H])CC\C(C)=C\CC\C(=C/CC\C(C)=C\2)C(O)=O</smiles> is A cembrane diterpenoid isolated from Lobophytum hedleyi and Lobophytum. It exhibits anti-HIV-1 activity. It has the role of anti-HIV-1 agent . It has the role of coral metabolite .  It is also related to or classified as gamma-lactone  . It is also related to or classified as monocarboxylic acid , cembrane diterpenoid .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCCCC3)C(=O)N(C[C@@H]1OC)C)C)CC4=CN=CC=C4</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCCCC3)C(=O)N(C[C@@H]1OC)C)C)CC4=CN=CC=C4</smiles> is N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclohexanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC[C@H](CC1=CC=CC=C1)C2=CC(=C(C(=O)O2)[C@@H](C3C=C3)C4=CC(=CC=C4)NC(=O)CCNC(=O)OC(C)(C)C)O</smiles> is a pyranone that is 4-hydroxy-3-methyl-2H-pyran-2-one in which two of the hydrogens of the methyl group are replaced by a cycloprop-2-en-1-yl group and a 3-{[N-(tert-butoxycarbonyl)-beta-alanyl]amino}phenyl group (S-configuration) and in which the hydrogen at position 6 is replaced by a 1-phenylbutan-2-yl group (R-configuration). It has a role as a HIV protease inhibitor. It is a member of cyclopropenes, a carbamate ester, an anilide, a monocarboxylic acid amide and a member of 2-pyranones.


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc2cc3C(=O)c4cc(O)ccc4C(=O)c3c(O)c2C)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc2cc3C(=O)c4cc(O)ccc4C(=O)c3c(O)c2C)[C@H](O)[C@H](O)[C@H]1O</smiles> is A disaccharide derivative that is 1,3,6-trihydroxy-2-methyl-9,10-anthraquinone attached to a alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranosyl residue at position 3 via a glycosidic linkage. It has been isolated from the roots of Rubia yunnanensis. It has the role of plant metabolite . Its functional parent is 1,3,6-trihydroxy-2-methyl-9,10-anthraquinone . It is also related to or classified as dihydroxyanthraquinone  . It is also related to or classified as disaccharide derivative .


The molecule <smiles>COC1=CC=C(CC(N)C(O)=O)C=C1</smiles> <smiles>COC1=CC=C(CC(N)C(O)=O)C=C1</smiles> is A tyrosine derivative that is tyrosine in which the hydroxy group at position 4 of the phenyl ring is substituted by a methoxy group. Its functional parent is tyrosine . It is also related to or classified as monomethoxybenzene , tyrosine derivative .


The molecule <smiles>CC1=CC(=O)OC2=C1C=CC(=C2)OS(=O)(=O)[O-]</smiles> is an organosulfate oxoanion that is the conjugate base of 4-methylumbelliferone sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of a 4-methylumbelliferone sulfate.


The molecule <smiles>C1=CC=CC=C1C\C=N\O</smiles> <smiles>C1=CC=CC=C1C\C=N\O</smiles> is A phenylacetaldehyde oxime in which the oxime moiety has E configuration. It is also related to or classified as phenylacetaldehyde oxime  .


The molecule <smiles>Nc1nc2NCC(CNc3ccc(cc3)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)Nc2c(=O)[nH]1</smiles> <smiles>Nc1nc2NCC(CNc3ccc(cc3)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)Nc2c(=O)[nH]1</smiles> is 5,6,7,8-tetrahydrofolyl-L-glutamic acid. It has the role of mouse metabolite . It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as tetrahydrofolyl glutamate .


The molecule <smiles>C[C@H]1CNCCC2=C1C=C(C=C2)Cl.C[C@H]1CNCCC2=C1C=C(C=C2)Cl.O.Cl.Cl</smiles> is a hydrate that is the hemihydrate form of lorcaserin hydrochloride. Used as an anti-obesity drug. It has a role as an appetite depressant and a serotonergic agonist. It contains a lorcaserin hydrochloride.


The molecule <smiles>OC1=CC=CC2=C1[N+]([O-])=CC=C2</smiles> <smiles>OC1=CC=CC2=C1[N+]([O-])=CC=C2</smiles> is A quinoline N-oxide carrying a hydroxy substituent at position 8. Its functional parent is quinolin-8-ol . It is a conjugate acid of 8-hydroxyquinoline N-oxide(1-) . It is also related to or classified as quinoline N-oxide , monohydroxyquinoline .


The molecule <smiles>[H][C@]1(O[C@H](CO)[C@H](O)[C@H](O[C@@]2(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O2)[C@H](O)[C@@H](CO)O[C@]2(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O2)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]1O)O[C@H]1[C@H](O)[C@@H](O)[C@H](OC[C@H](NC(=O)[C@H](O)CCCCCCCCCCCCCCCCCCCC)[C@H](O)[C@H](O)CCCCCCCCCCCCC)O[C@@H]1CO</smiles> <smiles>[H][C@]1(O[C@H](CO)[C@H](O)[C@H](O[C@@]2(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O2)[C@H](O)[C@@H](CO)O[C@]2(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O2)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]1O)O[C@H]1[C@H](O)[C@@H](O)[C@H](OC[C@H](NC(=O)[C@H](O)CCCCCCCCCCCCCCCCCCCC)[C@H](O)[C@H](O)CCCCCCCCCCCCC)O[C@@H]1CO</smiles> is LMG-4. It has the role of metabolite . It is also related to or classified as amino oligosaccharide .


The molecule <smiles>CN1CC2=CCO[C@H]3CC(=O)N4[C@H]5[C@H]3[C@H]2CC(=O)[C@@]5(C[C@@H]1O)C6=CC=CC=C64</smiles> is a monoterpenoid indole alkaloid with formula C22H24N2O4, originallly isolated from the seeds of Strychnos nux-vomica. It has a role as a plant metabolite. It is a delta-lactam, a cyclic ketone, a monoterpenoid indole alkaloid, an organic heterohexacyclic compound, a tertiary amino compound and a hemiaminal.


The molecule <smiles>CCCNC(=O)N1[C@@H]([C@H]([C@@H]1CO)C2=CC=C(C=C2)C3=CCCC3)CNC(=O)C</smiles> <smiles>CCCNC(=O)N1[C@@H]([C@H]([C@@H]1CO)C2=CC=C(C=C2)C3=CCCC3)CNC(=O)C</smiles> is (2S,3R,4R)-2-(acetamidomethyl)-3-[4-(1-cyclopentenyl)phenyl]-4-(hydroxymethyl)-N-propyl-1-azetidinecarboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>O=C(OC1=C(C(O)=CC(=C1)CCCCCCC)CCCCCC)/C=C/C=C/C=C/C=C/C=C/C=C/C2=CC(OC)=CC=C2</smiles> <smiles>O=C(OC1=C(C(O)=CC(=C1)CCCCCCC)CCCCCC)/C=C/C=C/C=C/C=C/C=C/C=C/C2=CC(OC)=CC=C2</smiles> is Arcuflavin B. It is also related to or classified as phenols  . It is also related to or classified as benzoate ester .


The molecule <smiles>CC1([C@H]([C@H]1C(=O)O[C@H](C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C(C(Br)(Br)Br)Br)C</smiles> is a carboxylic ester resulting from the formal condensation between (1R)-cis-2,2-dimethyl-3-(1,2,2,2-tetrabromoethyl)cyclopropanecarboxylic acid and the alcoholic hydroxy group of (2S)-hydroxy(3-phenoxyphenyl)acetonitrile. It has a role as a pyrethroid ester insecticide. It is an organobromine compound, a nitrile, a member of cyclopropanes, a carboxylic ester and an aromatic ether. It derives from a (1R)-cis-2,2-dimethyl-3-(1,2,2,2-tetrabromoethyl)cyclopropanecarboxylic acid.


The molecule <smiles>CC(=O)OC[C@H]1O[C@@H](Oc2cc3C(=O)c4cc(O)ccc4C(=O)c3c(O)c2C)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>CC(=O)OC[C@H]1O[C@@H](Oc2cc3C(=O)c4cc(O)ccc4C(=O)c3c(O)c2C)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A monosaccharide derivative that is 1,3,6-trihydroxy-2-methyl-9,10-anthraquinone attached to a (6'-O-acetyl)-beta-D-glucopyranosyl residue at position 3 via a glycosidic linkage. It has been isolated from the roots of Rubia yunnanensis. It has the role of plant metabolite . Its functional parent is 1,3,6-trihydroxy-2-methyl-9,10-anthraquinone . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as dihydroxyanthraquinone  . It is also related to or classified as acetate ester  . It is also related to or classified as monosaccharide derivative .


The molecule <smiles>NC(=N)NCCCCNP(O)(O)=O</smiles> <smiles>NC(=N)NCCCCNP(O)(O)=O</smiles> is N(4)-phosphoagmatine. Its functional parent is agmatine . It is a conjugate acid of N(4)-phosphonatoagmatine(1-) . It is also related to or classified as phosphoramide .


The molecule <smiles>CC(C)CCCCCCOC(=O)C1=CC=CC=C1C(=O)O</smiles> is a phthalic acid monoester obtained by formal condensation of one of the carboxy groups of phthalic acid with the hydroxy group of isononanol. It has a role as a human xenobiotic metabolite.


The molecule <smiles>[H]n1cc(C2=N[C@H](CS2)C([O-])=O)c2ccccc12</smiles> <smiles>[H]n1cc(C2=N[C@H](CS2)C([O-])=O)c2ccccc12</smiles> is A monocarboxylic acid anion that is the conjugate base of (S)-dihydrocamalexic acid, obtained by deprotonation of the carboxy group. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>OC(=O)CCc1c(CC(O)=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CCC(O)=O)c5CC(O)=O)c(CCC(O)=O)c4CC(O)=O)c(CCC(O)=O)c3CC(O)=O</smiles> <smiles>OC(=O)CCc1c(CC(O)=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CCC(O)=O)c5CC(O)=O)c(CCC(O)=O)c4CC(O)=O)c(CCC(O)=O)c3CC(O)=O</smiles> is uroporphyrin III. It has the role of human metabolite . It is a conjugate acid of uroporphyrin III(8-) . It is also related to or classified as uroporphyrin .


The molecule <smiles>O1[C@@H]([C@@H](O[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)[C@H](O)[C@@H](O)[C@H]1O[C@H]3[C@H](O)[C@@H](O)C(O[C@@H]3CO)O)CO</smiles> <smiles>O1[C@@H]([C@@H](O[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)[C@H](O)[C@@H](O)[C@H]1O[C@H]3[C@H](O)[C@@H](O)C(O[C@@H]3CO)O)CO</smiles> is A trisaccharide consisting of beta-D-galactopyranose, alpha-D-glucopyranose and D-glucopyranose residuce joined in sequence by (1->4) glycosidic linkages. Its functional parent is maltose . Its functional parent is alpha-lactose . It is also related to or classified as trisaccharide .


The molecule <smiles>Oc1ccc(C(=O)CCc2ccc(Oc3ccc(CCC(=O)c4ccc(O)cc4O)cc3O)cc2)c(O)c1</smiles> <smiles>Oc1ccc(C(=O)CCc2ccc(Oc3ccc(CCC(=O)c4ccc(O)cc4O)cc3O)cc2)c(O)c1</smiles> is A member of the class of dihydrochalcones isolated from the aerial parts of Verbena litoralis and exhibits stimulating the effect of nerve growth factor (NGF). It has the role of metabolite . It has the role of nerve growth factor stimulator . It is also related to or classified as resorcinols , aromatic ether , dihydrochalcones .


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)S(=O)(=O)C</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)S(=O)(=O)C</smiles> is N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-5-methylsulfonyl-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>CNCC[C@H](C1=CC=CC=C1)OC2=CC=C(C=C2)C(F)(F)F.Cl</smiles> is a hydrochloride obtained by reaction of (R)-fluoxetine with one equivalent of hydrochloric acid. It has a role as an antidepressant and a serotonin uptake inhibitor. It contains a (R)-fluoxetine(1+). It is an enantiomer of a (S)-fluoxetine hydrochloride.


The molecule <smiles>C1[C@@]([C@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)O)(CO)O</smiles> is a UDP-D-apiose(2-) in which the anomeric centre of the apiose fragment has alpha-configuration. It is a conjugate base of an UDP-alpha-D-apiose.


The molecule <smiles>COC(=O)c1ccc2C(=O)c3ccccc3C(=O)c2c1</smiles> <smiles>COC(=O)c1ccc2C(=O)c3ccccc3C(=O)c2c1</smiles> is an anthraquinone that is 9,10-anthraquinone substituted by a methoxycarbonyl group at position 2. It has been isolated from the roots of Rubia yunnanensis. It has the role of plant metabolite .  It is also related to or classified as methyl ester  . It is also related to or classified as anthraquinone , aromatic ester .


The molecule <smiles>CC(C(=O)OC)O</smiles> is a lactate ester resulting from the formal condensation of the carboxy group of 2-hydroxypropanoic acid with methanol. It has a role as a metabolite. It is a lactate ester and a methyl ester.


The molecule <smiles>C[C@@H]1C(=O)C(=O)C[C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O</smiles> is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of dTDP-3,4-didehydro-2,6-dideoxy-alpha-D-glucose; major species at pH 7.3. It derives from a dTDP-alpha-D-glucose(2-). It is a conjugate base of a dTDP-3,4-didehydro-2,6-dideoxy-alpha-D-glucose.


The molecule <smiles>O=C1OC(=O)C2=C1C(CC=3C(=O)OC(C3CC(C2)(O)CCCC)=O)CCCCC</smiles> <smiles>O=C1OC(=O)C2=C1C(CC=3C(=O)OC(C3CC(C2)(O)CCCC)=O)CCCCC</smiles> is Scytalidin. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>COc1cc(ccc1O)C(=O)OCc1ccc(O[C@@H]2O[C@H](COC(=O)\C=C\c3ccc(O)c(O)c3)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1</smiles> <smiles>COc1cc(ccc1O)C(=O)OCc1ccc(O[C@@H]2O[C@H](COC(=O)\C=C\c3ccc(O)c(O)c3)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1</smiles> is an O-acyl carbohydrate consisting of glucose attached to 2-hydroxy-4-vanilloyloxymethylphenyl and trans-caffeoyl group at positions 1 and 6 respectively. Isolated from stems of Ilex latifolia, it exhibits inhibitory activity against alpha-glucosidase and lipase. It has the role of metabolite . It has the role of EC 3.1.1.3 (triacylglycerol lipase) inhibitor . It has the role of EC 3.2.1.20 (alpha-glucosidase) inhibitor . Its functional parent is trans-caffeic acid . Its functional parent is vanillic acid . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as polyphenol , cinnamate ester , O-acyl carbohydrate .


The molecule <smiles>CCOC(=O)C(C)(C)OC1=CC=C(C=C1)Cl</smiles> is the ethyl ester of clofibric acid. It has a role as an anticholesteremic drug and an antilipemic drug. It is an aromatic ether, a member of monochlorobenzenes and an ethyl ester. It derives from a clofibric acid.


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)NS(=O)(=O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](O2)C(=O)O)O)O)O)OS(=O)(=O)O</smiles> is a heparin disaccharide that is 2N,6-O-disulfo-alpha-D-glucosamine in which the hydroxy group at position 4 has been glycosylated by alpha-L-idopyranuronic acid. Sequence: IdoA-GlcNSO3(6-OSO3). It is a heparin disaccharide, an amino disaccharide and an oligosaccharide sulfate. It derives from a HP_dp02_0003.


The molecule <smiles>Cc1ccc2C(=O)c3ccccc3C(=O)c2c1O</smiles> <smiles>Cc1ccc2C(=O)c3ccccc3C(=O)c2c1O</smiles> is A member of the class of hydroxyanthraquinones that is anthracene-9,10-dione substituted by a hydroxy group at position 1 and a methyl group at position 2. It has been isolated from the roots of Rubia yunnanensis. It has the role of plant metabolite . It is also related to or classified as monohydroxyanthraquinone .


The molecule <smiles>CC(C)CC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)NC4=C(C=CC(=C4)F)F</smiles> <smiles>CC(C)CC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)NC4=C(C=CC(=C4)F)F</smiles> is (6R,7S,8S)-N-(2,5-difluorophenyl)-8-(hydroxymethyl)-7-[4-(4-methylpent-1-ynyl)phenyl]-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)NCC(=O)N</smiles> is a glycine derivative that is glycinamide in which one of the amino hydrogens is replaced by a 9-beta-D-ribofuranosylpurin-6-yl group. It is a nucleoside analogue, a glycine derivative and an amino acid amide. It derives from an adenosine.


The molecule <smiles>COc1c(OC)c2Sc3c(CCN(C)C)c(SC)c(OC)c(OC)c3Sc2c(CCN(C)C)c1SC</smiles> <smiles>COc1c(OC)c2Sc3c(CCN(C)C)c(SC)c(OC)c(OC)c3Sc2c(CCN(C)C)c1SC</smiles> is A member of the class of  thianthrenes that is thianthrene substituted by methoxy groups at positions 3, 4, 8 and 9, methylsulfanyl groups at positions 2 and 7 and 2-(dimethylamino)ethyl groups at positions 1 and 6. Isolated from the ascidian Lissoclinum badium, it exhibits cytotoxicity against human cancer cells. 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 aromatic ether , aryl sulfide , tertiary amino compound , thianthrenes .


The molecule <smiles>C/C=C(/C)\\C(=O)O[C@H]1CC(C[C@@H]2[C@]1([C@@H]([C@@H]([C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)C)C)C)O)O)CO)(C)C</smiles> is a triterpenoid saponin that is 3,15,16,28-tetrahydroxyolean-12-en-22-yl (2Z)-2-methylbut-2-enoate attached to a tetrasaccharide residue at position 3 via a glycosidic linkage. Isolated from the stems of Gordonia chrysandra, it exhibits a strong inhibitory effect on nitric oxide production. It has a role as an anti-inflammatory agent and a plant metabolite. It is a beta-D-glucosiduronic acid, a pentacyclic triterpenoid, a tetrasaccharide derivative and a triterpenoid saponin. It derives from an angelic acid. It derives from a hydride of an oleanane.


The molecule <smiles>COC(=O)/C=C/C(=O)NCC(C(=O)O)NC(=O)[C@H](CCSC)N</smiles> is a dipeptide composed of 3-{[(2E)-4-methoxy-4-oxobut-2-enoyl]amino}alanine and L-methionine joined by peptide linkages. It has a role as a metabolite. It is a dipeptide and a methyl ester. It derives from a L-methionine and a 3-aminoalanine.


The molecule <smiles>C1=CC=C(C(=C1)C2=C3C=CC(=[NH2+])C=C3OC4=C2C=CC(=C4)N)C(=O)O</smiles> is a cationic fluorescent dye derived from 9-phenylxanthene. It has a role as a fluorochrome. It is a xanthene dye and an organic cation.


The molecule <smiles>Cc1c(O)cc2C(=O)c3ccccc3C(=O)c2c1O</smiles> <smiles>Cc1c(O)cc2C(=O)c3ccccc3C(=O)c2c1O</smiles> is A dihydroxyanthraquinone that is anthracene-9,10-dione substituted by hydroxy groups at positions 1 and 3 and a methyl group at position 2. It has been isolated from Rubia yunnanensis. It has the role of antioxidant . It has the role of antibacterial agent . It has the role of hepatoprotective agent . It has the role of plant metabolite . It is also related to or classified as dihydroxyanthraquinone  .


The molecule <smiles>COC(=O)C1=CO[C@H]([C@@H]([C@@H]1C[C@H]2C3=C(CC[NH2+]2)C4=CC=CC=C4N3)C=C)O</smiles> is conjugate acid of strictosidine aglycone arising from deprotonation of the secondary amino group; major species at pH 7.3. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a strictosidine aglycone.


The molecule <smiles>CC1=C(C(CCC1)(C)C)/C=C/C(=O)C</smiles> is an ionone that is but-3-en-2-one substituted by a 2,6,6-trimethylcyclohex-1-en-1-yl group at position 4. It has a role as an antioxidant and a fragrance.


The molecule <smiles>Nc1ccc2[nH]c3ccccc3c(=O)c2c1</smiles> <smiles>Nc1ccc2[nH]c3ccccc3c(=O)c2c1</smiles> is 2-Aminoacridone. Its functional parent is acridone . It is also related to or classified as acridines .


The molecule <smiles>COc1c(OC)c2ssc3c(CCN(C)C)c(SC)c(OC)c(OC)c3sc2c(CCN(C)C)c1SC</smiles> <smiles>COc1c(OC)c2ssc3c(CCN(C)C)c(SC)c(OC)c(OC)c3sc2c(CCN(C)C)c1SC</smiles> is an organosulfur heterocyclic compound isolated from the ascidian Lissoclinum badium. It has been shown to exhibit cytotoxicity against human cancer cell lines. 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 organic heterotricyclic compound , aromatic ether , aryl sulfide , organosulfur heterocyclic compound , tertiary amino compound .


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)CC4=CN=CN=C4</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)CC4=CN=CN=C4</smiles> is N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(5-pyrimidinylmethyl)-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>C[C@@H]1[C@@H]([C@@H]([C@H](C(O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)O)[NH3+]</smiles> is conjugate base of dTDP-4-amino-4,6-dideoxy-D-galactose having both the OH groups of the diphosphate deprotonated and a cationic amino group on the sugar ring. It is a conjugate base of a dTDP-4-amino-4,6-dideoxy-D-galactose.


The molecule <smiles>C[C@H](C#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CCCCN3[C@H]2CO)CC4CCOCC4)O</smiles> <smiles>C[C@H](C#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CCCCN3[C@H]2CO)CC4CCOCC4)O</smiles> is (2R)-4-[4-[(8S,9S,10R)-10-(hydroxymethyl)-6-(4-oxanylmethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-3-butyn-2-ol. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)N)O)O)N</smiles> is an organic sulfide that is the S-adenosyl derivative of L-homocysteine. It has a role as a cofactor, an EC 2.1.1.79 (cyclopropane-fatty-acyl-phospholipid synthase) inhibitor, an EC 2.1.1.72 [site-specific DNA-methyltransferase (adenine-specific)] inhibitor, a fundamental metabolite and an epitope. It is a member of adenosines, an organic sulfide, a homocysteine derivative and a member of homocysteines. It is a conjugate acid of a S-adenosyl-L-homocysteinate. It is a tautomer of a S-adenosyl-L-homocysteine zwitterion.


The molecule <smiles>Cc1ccc2C(=O)c3cc(O)ccc3C(=O)c2c1O</smiles> <smiles>Cc1ccc2C(=O)c3cc(O)ccc3C(=O)c2c1O</smiles> is A member of the class of hydroxyanthraquinones that is anthracene-9,10-dione substituted by hydroxy groups at positions 1 and 6 and a methyl group at position 2. It has been isolated from the roots of Rubia yunnanensis. It has the role of antibacterial agent . It has the role of plant metabolite . It is also related to or classified as dihydroxyanthraquinone  .


The molecule <smiles>O[C@H]1[C@H](O)[C@@H](O)C(=O)[C@@H](O)[C@@H]1O</smiles> <smiles>O[C@H]1[C@H](O)[C@@H](O)C(=O)[C@@H](O)[C@@H]1O</smiles> is myo-2-inosose. Its functional parent is scyllo-inositol . It is also related to or classified as pentahydroxycyclohexanone .


The molecule <smiles>CCC(=NNC1=NC(=CS1)C2=CC=C(C=C2)Cl)CC</smiles> is a member of the class of 1,3-thiazoles that is 2-[2-(pentan-3-ylidene)hydrazino]-1,3-thiazole carrying an additional 4-chlorophenyl substituent at position 4. It has a role as an EC 2.3.1.48 (histone acetyltransferase) inhibitor. It is a hydrazone, a member of 1,3-thiazoles and a member of monochlorobenzenes.


The molecule <smiles>C1CC=C(C1)C2=CC=C(C=C2)[C@H]3[C@@H](N([C@H]3C#N)C4=NC(=CS4)C5=CC=CC=C5)CO</smiles> <smiles>C1CC=C(C1)C2=CC=C(C=C2)[C@H]3[C@@H](N([C@H]3C#N)C4=NC(=CS4)C5=CC=CC=C5)CO</smiles> is (2R,3R,4R)-3-[4-(1-cyclopentenyl)phenyl]-4-(hydroxymethyl)-1-(4-phenyl-2-thiazolyl)-2-azetidinecarbonitrile. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>N[C@@H](Cc1cc(O)c(O)cc1[18F])C(O)=O</smiles> <smiles>N[C@@H](Cc1cc(O)c(O)cc1[18F])C(O)=O</smiles> is 6-((18)F)fluoro-L-dopa.  It is also related to or classified as 6-fluoro-L-dopa  . It is also related to or classified as (18)F radiopharmaceutical .


The molecule <smiles>C1=CC=C2C(=C1)C3=C(N2)C=NC=C3</smiles> is the parent compound of the beta-carbolines, a tricyclic structure comprising an indole ring system ortho- fused to C-3 and C-4 of a pyridine ring. It has a role as a marine metabolite and a fungal metabolite. It is a member of beta-carbolines and a mancude organic heterotricyclic parent.


The molecule <smiles>COc1c(OC)c2sc3c(CCN(C)C)c(SC)c(OC)c(OC)c3sc3c(OC)c(OC)c(SC)c(CCN(C)C)c3ssc2c(CCN(C)C)c1SC</smiles> <smiles>COc1c(OC)c2sc3c(CCN(C)C)c(SC)c(OC)c(OC)c3sc3c(OC)c(OC)c(SC)c(CCN(C)C)c3ssc2c(CCN(C)C)c1SC</smiles> is an  organosulfur heterocyclic compound isolated from the ascidian Lissoclinum badium. It has been shown to exhibit cytotoxicity against human cancer cell lines. 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 aromatic ether , aryl sulfide , organosulfur heterocyclic compound , organic heterotetracyclic compound , tertiary amino compound .


The molecule <smiles>COC1=CC2=C(C=C1)C3COC4=C(C3O2)C=CC(=C4)O</smiles> is a member of the class of pterocarpans that is 3-hydroxyptercarpan with a methoxy substituent at position 9. It has a role as a phytoalexin.


The molecule <smiles>[H]n1cc(C2=N[C@H](CS2)C(O)=O)c2ccccc12</smiles> <smiles>[H]n1cc(C2=N[C@H](CS2)C(O)=O)c2ccccc12</smiles> is (S)-dihydrocamalexic acid. It is a conjugate acid of (S)-dihydrocamalexate . It is also related to or classified as dihydrocamalexic acid  .


The molecule <smiles>C1=C(NC(=N1)CCC(C(=O)[O-])[NH3+])C[C@@H](C(=O)[O-])[NH3+]</smiles> is a dizwitterionic form of 2-(3-amino-3-carboxypropyl)-L-histidine 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 2-(3-amino-3-carboxypropyl)-L-histidine.


The molecule <smiles>COc1c(C)c(O)cc2C(=O)c3cc(O)ccc3C(=O)c12</smiles> <smiles>COc1c(C)c(O)cc2C(=O)c3cc(O)ccc3C(=O)c12</smiles> is A member of the class of hydroxyanthraquinones that is anthracene-9,10-dione substituted by hydroxy groups at positions 3 and 6, a methoxy group at position 1 and a methyl group at position 2. It has been isolated from the roots of Rubia yunnanensis. It has the role of plant metabolite .  It is also related to or classified as dihydroxyanthraquinone  . It is also related to or classified as aromatic ether .


The molecule <smiles>COCC#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CCCCN3[C@@H]2CO)CC4=CC=NC=C4</smiles> <smiles>COCC#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CCCCN3[C@@H]2CO)CC4=CC=NC=C4</smiles> is [(8S,9R,10S)-9-[4-(3-methoxyprop-1-ynyl)phenyl]-6-(pyridin-4-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CCCCC1=CC=C(C=C1)CC2=NC=CC3=CC=CC=C32</smiles> is a member of the class of isoquinolines that is 1-benzylisoquinoline carrying an additional butyl substituent at position 4 on the phenyl ring.


The molecule <smiles>CCCCCCCCCCCCCC(C)C(O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCCCCCCCCCCCC(C)C(O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is tetraanion of 2-hydroxy-3-methylhexadecanoyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is also related to or classified as long-chain fatty acyl-CoA(4-)  . It is also related to or classified as 11,12-saturated fatty acyl-CoA(4-)  . It is also related to or classified as fatty acyl-CoA(4-)  .


The molecule <smiles>O1[C@@H]([C@H]1C([O-])=O)C(=O)N[C@H](C(=O)NCCCCNC(N)=[NH2+])CC(C)C</smiles> <smiles>O1[C@@H]([C@H]1C([O-])=O)C(=O)N[C@H](C(=O)NCCCCNC(N)=[NH2+])CC(C)C</smiles> is zwitterionic form of E64, a compound isolated from Aspergillus japonicus, resulting from transfer of a proton from the carboxy to the guanidino group; major species at pH 7.3. It is also related to or classified as zwitterion  .


The molecule <smiles>[H][C@@]12CC[C@@H](C)c3oc4c(C=O)c(O)c(O)cc4c3[C@@]1(C)CCCC2(C)C</smiles> <smiles>[H][C@@]12CC[C@@H](C)c3oc4c(C=O)c(O)c(O)cc4c3[C@@]1(C)CCCC2(C)C</smiles> is A meroterpenoid isolated from the marine sponge Aka coralliphaga and has been shown to exhibit inhibitory activity against phosphatidylinositol-3-OH kinase. It has the role of metabolite . It has the role of EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor . It is also related to or classified as aldehyde  . It is also related to or classified as polyphenol , cyclic ether , organic heterotetracyclic compound , meroterpenoid .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)CC(F)(F)F)C(=O)N(C[C@@H]1OC)C)C)C</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)CC(F)(F)F)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is 2,2,2-trifluoro-N-[(5R,6R,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-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>COC1=CC=CC=C1[C@@H]2CC(=O)C3=C(C4=C(C=C3O2)OCO4)OC</smiles> is an extended flavonoid that is 6,7-methylenedioxyflavanone substituted by methoxy groups at positions 5 and 2' respectively. It is a dimethoxyflavanone, an extended flavonoid and an organic heterotricyclic compound.


The molecule <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1</smiles> <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1</smiles> is an acyl-CoA(4-) that is the tetraanion of benzoyl-CoA, arising from deprotonation of phosphate and diphosphate functions. It is also related to or classified as acyl-CoA(4-)  .


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H](CO)[C@H]([C@H](CO)O)O)O)O)O</smiles> is an alpha-L-rhamnoside consisting of D-ribitol having an alpha-L-rhamnosyl residue attached at the 4-position. It has a role as a hapten. It derives from a ribitol.


The molecule <smiles>C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C</smiles> <smiles>C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C</smiles> is A tetracyclic triterpenoid that is lanosta-9(11),24-diene substituted by an oxo group at position 3. It has been isolated from the roots of Rubia yunnanensis. It has the role of plant metabolite . It is also related to or classified as tetracyclic triterpenoid , cyclic terpene ketone .


The molecule <smiles>C[C@@H](C(=O)[O-])NC(=O)C</smiles> is a monocarboxylic acid anion that is the conjugate base of N-acetyl-L-alanine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a monocarboxylic acid anion and a N-acyl-L-alpha-amino acid anion. It is a conjugate base of a N-acetyl-L-alanine.


The molecule <smiles>COC1=CC=C(C[C@H]([NH3+])C([O-])=O)C=C1</smiles> <smiles>COC1=CC=C(C[C@H]([NH3+])C([O-])=O)C=C1</smiles> is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy group to the amino group of O-methyl-L-tyrosine. The major species at pH 7.3. It is also related to or classified as L-alpha-amino acid zwitterion  .


The molecule <smiles>CC(=O)N[C@H]1[C@@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@H]1[C@@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O</smiles> is A linear amino tetrasaccharide comprising alpha-D-galactosyl, beta-D-galactosyl, N-acetyl-beta-D-galactosaminyl and N-acetyl-alpha-D-galactosamine residues linked sequentially (1->3), (1->4) and (1->6). It is also related to or classified as galactosamine oligosaccharide , glucosamine oligosaccharide , amino sugar , amino tetrasaccharide .


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=CN=CC=C4</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=CN=CC=C4</smiles> is N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3-pyridinylmethyl)-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>COc1c(O)ccc2C(=O)c3nccc4c(OC)c5OCOc5c(-c12)c34</smiles> <smiles>COc1c(O)ccc2C(=O)c3nccc4c(OC)c5OCOc5c(-c12)c34</smiles> is an isoquinoline alkaloid that is 4,5,6,6a-tetradehydronoraporphin-7-one substituted by a methylenedioxy group across positions 1 and 2, methoxy groups at positions 3 and 11 and a hydroxy group at position 10. Isolated from the roots of Lindera chunii, it exhibits anti-HIV activity. It has the role of metabolite . It has the role of HIV-1 integrase inhibitor . Its functional parent is aporphine .  It is also related to or classified as phenols  . It is also related to or classified as isoquinoline alkaloid , aromatic ether , oxacycle , organic heteropentacyclic compound , cyclic ketone .


The molecule <smiles>CC1=C(C=C(C=C1[N+](=O)[O-])N)NO</smiles> is a member of the class of amino-nitrotoluenes that is 4-amino-6-nitrotoluene bearing an additional hydroxylamino group at position 2. It has a role as a xenobiotic metabolite. It is an amino-nitrotoluene and a member of hydroxylamines.


The molecule <smiles>CC1=CC2=C(C(=C1C3=C4C(=C(C=C3C)O)C(=O)C5=C(C4=O)C=CC(=C5O)[O-])O)C(=O)C6=C(C2=O)C=CC(=C6O)[O-]</smiles> is a phenolate anion that is the dianion of cladofulvin, obtained from the deprotonation of the 6 and 7'-hydroxy groups. Major species at pH 7.3. It is a conjugate base of a cladofulvin.


The molecule <smiles>O1C(OC2C(O)C(OC3OCC(O)(C)C(C3O)NC)C(O)CC2N)C(N)CCC1CNC</smiles> <smiles>O1C(OC2C(O)C(OC3OCC(O)(C)C(C3O)NC)C(O)CC2N)C(N)CCC1CNC</smiles> is SU-3. It is also related to or classified as glycoside  . It is also related to or classified as amino cyclitol .


The molecule <smiles>CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2[C@@H]1O)C(O)=O</smiles> <smiles>CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2[C@@H]1O)C(O)=O</smiles> is A pentacyclic triterpenoid that is olean-12-en-28-oic acid substituted by hydroxy groups at positions 3, 19 and 24 (the 3beta,19alpha stereoisomer). It has been isolated from the roots of Rubia yunnanensis. It has the role of plant metabolite . Its functional parent is oleanolic acid .  It is also related to or classified as sapogenin  . It is also related to or classified as pentacyclic triterpenoid , hydroxy monocarboxylic acid .


The molecule <smiles>P(=O)([O-])([O-])[O-].[Mg+2].[NH4+]</smiles> <smiles>P(=O)([O-])([O-])[O-].[Mg+2].[NH4+]</smiles> is an inorganic phosphate that is the ammonium magnesium salt of phosphoric acid. It has the role of fertilizer . It is also related to or classified as inorganic phosphate , magnesium salt , ammonium salt .


The molecule <smiles>C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC3[C@@H]([C@H]([C@@H]([C@@H](O3)C(=O)O)O)O)O)O)O</smiles> is a UDP-sugar in which the sugar component is L-iduronic acid. It is a member of iduronates and an UDP-sugar. It derives from a L-idopyranuronic acid. It is a conjugate acid of an UDP-L-iduronate(3-).


The molecule <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C\C=C/CC([O-])=O</smiles> <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C\C=C/CC([O-])=O</smiles> is pentaanion of cis-3,4-didehydroadipoyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions. It is also related to or classified as acyl-CoA oxoanion .


The molecule <smiles>CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)COC</smiles> is an alanine derivative that is methyl alaninate in which one of the hydrogens attached to the nitrogen is substituted by a methoxyacetyl group, while the other is substituted by a 2,6-dimethylphenyl group. It is an alanine derivative, an aromatic amide, a carboxamide, an ether and a methyl ester.


The molecule <smiles>O[C@@H]1[C@@H](COC(=O)\C=C\c2ccc(O)cc2)O[C@@H](Oc2ccc(cc2)[C@@H]2CC(=O)c3cc(O)cc(O)c3O2)[C@H](O)[C@H]1O</smiles> <smiles>O[C@@H]1[C@@H](COC(=O)\C=C\c2ccc(O)cc2)O[C@@H](Oc2ccc(cc2)[C@@H]2CC(=O)c3cc(O)cc(O)c3O2)[C@H](O)[C@H]1O</smiles> is A flavanone glycoside that is 6,8,4'-trihydroxyflavanone attached to a 6-O-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranosyl moiety at position 4' via a glycosidic linkage. Isolated from Leucas urticifolia, it acts as a cholinesterase inhibitor. It has the role of metabolite . It has the role of EC 3.1.1.8 (cholinesterase) inhibitor . Its functional parent is trans-4-coumaric acid . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as cinnamate ester , dihydroxyflavanone , flavanone glycoside .


The molecule <smiles>C1=CC=C(C(=C1)N)NC(=O)C2=CC=C(C=C2)CNC(=O)OCC3=CN=CC=C3</smiles> is a member of the class of benzamides resulting from the formal condensation of the carboxy group of the pyridin-3-ylmethyl carbamate derivative of p-(aminomethyl)benzoic acid with one of the amino groups of benzene-1,2-diamine. It is an inhibitor of histone deacetylase isoform 1 (HDAC1) and isoform 3 (HDAC3). It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor, an antineoplastic agent and an apoptosis inducer. It is a member of pyridines, a carbamate ester, a substituted aniline, a primary amino compound and a member of benzamides. It derives from a 1,2-phenylenediamine.


The molecule <smiles>C(CC[NH+]=C(N)N)C[C@@H](C(=O)[O-])[NH3+]</smiles> is a guanidinium ion that is the conjugate acid of L-homoarginine; major species at pH 7.3. It is a conjugate acid of a L-homoarginine.


The molecule <smiles>CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O</smiles> <smiles>CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O</smiles> is A pentacyclic triterpenoid that is the C-4 epimer of hederagenin. It has been isolated from the roots of Rubia yunnanensis. It has the role of plant metabolite . Its functional parent is oleanolic acid .  It is also related to or classified as sapogenin  . It is also related to or classified as pentacyclic triterpenoid , dihydroxy monocarboxylic acid .


The molecule <smiles>CCCCCCCCNC(=O)CC1=CC(=C(C=C1)O)OC</smiles> is a monocarboxylic acid amide that is the N-octyl amide of homovanillic acid. It has a role as a protective agent. It is a monocarboxylic acid amide and a member of guaiacols. It derives from a homovanillic acid.


The molecule <smiles>O1C(/C(/[C@H]2[C@@H]1C3=C(C2)C=CC=C3)=C/O[C@H]4OC(C(=C4)C)=O)=O</smiles> <smiles>O1C(/C(/[C@H]2[C@@H]1C3=C(C2)C=CC=C3)=C/O[C@H]4OC(C(=C4)C)=O)=O</smiles> is A (3E)-3-{[(4-methyl-5-oxo-2,5-dihydrofuran-2-yl)oxy]methylidene}-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]furan-2-one that has (3aS,8bR) configuration in the indenofuranone moiety and S at the chiral centre in the furanone ring. It is also related to or classified as (3E)-3-{[(4-methyl-5-oxo-2,5-dihydrofuran-2-yl)oxy]methylidene}-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]furan-2-one  . It is also related to or classified as synthetic strigolactone .


The molecule <smiles>CCCCCCCC[C@H]([C@H](CCCCCCCC(=O)O)O)O</smiles> is a hydroxy fatty acid that is octadecanoic acid carrying two hydroxy substituents at positions 9 and 10. It is a dihydroxy monocarboxylic acid and a hydroxyoctadecanoic acid. It derives from an octadecanoic acid. It is a conjugate acid of a (9S,10R)-dihydroxyoctadecanoate. It is an enantiomer of a (9R,10S)-dihydroxyoctadecanoic acid.


The molecule <smiles>O[C@@H]1[C@@H](COC(=O)\C=C\c2ccc(O)cc2)O[C@@H](Oc2ccc(cc2)[C@@H]2CC(=O)c3c(O)cc(O)cc3O2)[C@H](O)[C@H]1O</smiles> <smiles>O[C@@H]1[C@@H](COC(=O)\C=C\c2ccc(O)cc2)O[C@@H](Oc2ccc(cc2)[C@@H]2CC(=O)c3c(O)cc(O)cc3O2)[C@H](O)[C@H]1O</smiles> is A flavanone glycoside that is (S)-naringenin attached to a  6-O-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranosyl moiety at position 4' via a glycosidic linkage. Isolated from Leucas urticifolia, it acts as a cholinesterase inhibitor. It has the role of metabolite . It has the role of EC 3.1.1.8 (cholinesterase) inhibitor . Its functional parent is (S)-naringenin . Its functional parent is trans-4-coumaric acid . It is also related to or classified as (2S)-flavan-4-one  . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as cinnamate ester , dihydroxyflavanone , flavanone glycoside .


The molecule <smiles>C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O</smiles> is a trihydroxyflavanone that is flavanone substituted by hydroxy groups at positions 5, 6 and 4'. It is a trihydroxyflavanone and a member of 4'-hydroxyflavanones.


The molecule <smiles>CCCCC[C@@H](/C=C/[C@H]1[C@H](C[C@@H]([C@@H]1C/C=C\\CCCC(=O)NCCO)O)O)O</smiles> is an N-acylethanolamine resulting from the formal condensation of the carboxy group 11-epi-prostaglandin F2alpha with the amino group of ethanolamine. It is a N-acylethanolamine and a monocarboxylic acid amide. It derives from an 11-epi-prostaglandin F2alpha.


The molecule <smiles>C1CC1CC(=O)N2C[C@H]3[C@@H]([C@@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C#CC5=CC(=CC=C5)F</smiles> <smiles>C1CC1CC(=O)N2C[C@H]3[C@@H]([C@@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C#CC5=CC(=CC=C5)F</smiles> is (6R,7S,8R)-4-(2-cyclopropyl-1-oxoethyl)-7-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC(C)[C@@H]1C[C@@H](O)[C@H]2[C@@]1(COC(C)=O)CC[C@@]1(C)[C@@H]3[C@@H](O)C[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]21C</smiles> <smiles>CC(C)[C@@H]1C[C@@H](O)[C@H]2[C@@]1(COC(C)=O)CC[C@@]1(C)[C@@H]3[C@@H](O)C[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]21C</smiles> is A pentacyclic triterpenoid of the class of arborinane-type terpenoids isolated from the roots of Rubia yunnanensis. It has the role of plant metabolite . It is also related to or classified as diol  .   It is also related to or classified as acetate ester  . It is also related to or classified as pentacyclic triterpenoid , cyclic terpene ketone .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)NCCOP(=O)([O-])OC[C@@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is an N-acylphosphatidylethanolamine(1-) in which the N-acyl group is specified as palmitoyl while the phosphatidyl acyl groups are both specified as oleoyl; major species at pH 7.3. It is a conjugate base of a N-palmitoyl-1,2-dioleoyl-sn-glycero-3-phosphoethanolamine.


The molecule <smiles>O=C1C23C(=O)NC(C2C(C)C(=CC3C=C(CCC(C(C(C1)O)O)O)C)C)CC(C)C</smiles> <smiles>O=C1C23C(=O)NC(C2C(C)C(=CC3C=C(CCC(C(C(C1)O)O)O)C)C)CC(C)C</smiles> is Aspochalasin E. It has the role of fungal metabolite . It is also related to or classified as cytochalasin .


The molecule <smiles>[H][C@]12CC(C)(C)CC1=C(C)[C@H](CO)CC[C@H]2C</smiles> <smiles>[H][C@]12CC(C)(C)CC1=C(C)[C@H](CO)CC[C@H]2C</smiles> is A carbobicyclic compound that is 1,2,3,3a,4,5,6,7-octahydroazulene substituted by methyl groups at positions 2, 2, 4 and 8, and by a hydroxymethyl group at position 8 (the 5R,8R,8aR-stereoisomer). It is a sesquiterpenoid synthesised by heterologous expression of a sesquiterpene synthase from the basidiomycete Irpex lacteus. It is also related to or classified as sesquiterpenoid , carbobicyclic compound .


The molecule <smiles>CCC1=CC=CO1</smiles> is a member of the class of furans that is furan in which the hydrogen atom at position 2 has been replaced by an ethyl group. It has a role as a plant metabolite, a fragrance, a Maillard reaction product and a bacterial metabolite. It is a member of furans and a volatile organic compound. It derives from a furan.


The molecule <smiles>CCNc1nc(NC(C)(C)C)nc(SC)n1</smiles> <smiles>CCNc1nc(NC(C)(C)C)nc(SC)n1</smiles> is A methylthio-1,3,5-triazine that is 2-(methylsulfanyl)-1,3,5-triazine substituted by a tert-butylamino and an ethylamino group at positions 2 and 4 respectively. It has the role of herbicide . It has the role of xenobiotic . It has the role of environmental contaminant . It is also related to or classified as diamino-1,3,5-triazine , methylthio-1,3,5-triazine .


The molecule <smiles>[H][C@@]1(O[C@@H]2C[C@]3([H])[C@H](O)C[C@]4([H])[C@]([H])(CC[C@@]5(C)[C@@]4([H])C[C@]4([H])O[C@]6(CC[C@@H](C)CO6)[C@@H](C)[C@]54[H])[C@@]3(C)C[C@H]2O)O[C@H](CO)[C@H](O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O[C@]3([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O[C@]3([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O</smiles> <smiles>[H][C@@]1(O[C@@H]2C[C@]3([H])[C@H](O)C[C@]4([H])[C@]([H])(CC[C@@]5(C)[C@@]4([H])C[C@]4([H])O[C@]6(CC[C@@H](C)CO6)[C@@H](C)[C@]54[H])[C@@]3(C)C[C@H]2O)O[C@H](CO)[C@H](O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O[C@]3([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O[C@]3([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O</smiles> is A spirostanyl glycoside that is agigenin attached to a pentasaccharide unit via a glycosidic linkage. Isolated from the flowers of Allium leucanthum, it exhibits antineoplastic activity. It has the role of metabolite . It has the role of antineoplastic agent . Its functional parent is agigenin . It is also related to or classified as 2alpha-hydroxy steroid , spirostanyl glycoside , pentasaccharide derivative .


The molecule <smiles>C([C@H]([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)O)OP(=O)(O)O</smiles> is a ketoheptose phosphate consisting of sedoheptulose having a phosphate group at the 7-position. It is an intermediate metabolite in the pentose phosphate pathway. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a sedoheptulose derivative and a ketoheptose phosphate. It derives from a sedoheptulose. It is a conjugate acid of a sedoheptulose 7-phosphate(2-).


The molecule <smiles>CCS(=O)(=O)CCN1C(=NC=C1[N+](=O)[O-])C</smiles> is 1H-imidazole substituted at C-1 by a (2-ethylsulfonyl)ethyl group, at C-2 by a methyl group and at C-5 by a nitro group. It is used as an antiprotozoal, antibacterial agent. It has a role as an antiprotozoal drug, an antibacterial drug and an antiparasitic agent.


The molecule <smiles>C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])OP(=O)([O-])OP(=O)(O)[O-])O)N=C(NC2=O)N</smiles> is a ribonucleoside triphosphate oxoanion that is the hexaanion of guanosine 3'-diphosphate 5'-triphosphate; major species at pH 7.3. It is a conjugate base of a guanosine 3'-diphosphate 5'-triphosphate. It is a conjugate acid of a guanosine 3'-diphosphate 5'-triphosphate(7-).


The molecule <smiles>CC(C)[C@@H]1C[C@@H](O)[C@H]2[C@@]1(CO)CC[C@@]1(C)[C@@H]3[C@@H](O)C[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]21C</smiles> <smiles>CC(C)[C@@H]1C[C@@H](O)[C@H]2[C@@]1(CO)CC[C@@]1(C)[C@@H]3[C@@H](O)C[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]21C</smiles> is A pentacyclic triterpenoid of the class of arborinane-type terpenoids isolated from the roots of Rubia yunnanensis. It has the role of plant metabolite . It is also related to or classified as pentacyclic triterpenoid , triol , cyclic terpene ketone .


The molecule <smiles>C[C@H]1[C@@H]([C@@](C[C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)(C)NO)OC</smiles> is a dTDP-sugar having N-hydroxy-beta-L-evernosamine as the sugar component. It is a dTDP-sugar and a member of hydroxylamines. It is a conjugate acid of a dTDP-N-hydroxy-beta-L-evernosamine(2-).


The molecule <smiles>CC(N)CC(N)C([O-])=O</smiles> <smiles>CC(N)CC(N)C([O-])=O</smiles> is an alpha-amino-acid anion that is the  conjugate base of 2,4-diaminopentanoic acid. Its functional parent is valerate . It is also related to or classified as alpha-amino-acid anion .


The molecule <smiles>[H][C@@]12C(=C)[C@@]34COC(=O)[C@H]3C[C@](C)(C[C@]43CC[C@]4([H])[C@](C)(C=CC(=O)OC4(C)C)[C@]13[H])C2=O</smiles> <smiles>[H][C@@]12C(=C)[C@@]34COC(=O)[C@H]3C[C@](C)(C[C@]43CC[C@]4([H])[C@](C)(C=CC(=O)OC4(C)C)[C@]13[H])C2=O</smiles> is A meroterpenoid with formula C25H30O5. It is isolated from the fungus Aspergillus stellatus. It has the role of marine metabolite . It has the role of Aspergillus metabolite . It is also related to or classified as gamma-lactone  . It is also related to or classified as cyclic ketone , epsilon-lactone , organic heterohexacyclic compound , meroterpenoid .


The molecule <smiles>[H][C@]12CC[C@@H](C)[C@]1([H])[C@@](O)(C(=O)[C@@H](C)CC[C@H]1OC(=O)C=C1C)C1=CC(C)(C)O[C@]1(O)[C@@H]2C</smiles> <smiles>[H][C@]12CC[C@@H](C)[C@]1([H])[C@@](O)(C(=O)[C@@H](C)CC[C@H]1OC(=O)C=C1C)C1=CC(C)(C)O[C@]1(O)[C@@H]2C</smiles> is A natural product found in Leucosceptrum canum. It has the role of metabolite . It has the role of angiogenesis inhibitor . It has the role of EC 3.4.21.26 (prolyl oligopeptidase) inhibitor . It is also related to or classified as tertiary alpha-hydroxy ketone  .     It is also related to or classified as butenolide  . It is also related to or classified as tertiary alcohol  . It is also related to or classified as sesterterpenoid , terpene ketone , organic heterotricyclic compound , terpene lactone .


The molecule <smiles>CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)O)N</smiles> is a dipeptide composed of L-glutamic acid and L-leucine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-glutamic acid and a L-leucine.


The molecule <smiles>[H+].C[C@@H](CN1CC(=O)NC(=O)C1)N2CC(=O)NC(=O)C2.[Cl-]</smiles> is a hydrochloride. It has a role as an antineoplastic agent, a cardiovascular drug, a chelator and an immunosuppressive agent. It contains a (+)-dexrazoxane.


The molecule <smiles>CC(C)[C@@H]1C[C@@H](OC(C)=O)[C@H]2[C@@]1(CO)CC[C@@]1(C)[C@@H]3[C@@H](O)C[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]21C</smiles> <smiles>CC(C)[C@@H]1C[C@@H](OC(C)=O)[C@H]2[C@@]1(CO)CC[C@@]1(C)[C@@H]3[C@@H](O)C[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]21C</smiles> is A pentacyclic triterpenoid of the class of arborinane-type terpenoids isolated from the roots of Rubia yunnanensis. It has the role of metabolite . It has the role of plant metabolite . It is also related to or classified as diol  .   It is also related to or classified as acetate ester  . It is also related to or classified as pentacyclic triterpenoid , cyclic terpene ketone .


The molecule <smiles>C1COC2=C([C@]13C(=O)NC(=O)N3)C=C(C=C2)F</smiles> is an azaspiro compound having a monofluoro-substituted chromane skeleton spiro-linked to an imidazolidinedione ring. It has a role as an EC 1.1.1.21 (aldehyde reductase) inhibitor and an antioxidant. It is an imidazolidinone, a member of chromanes, an oxaspiro compound, an azaspiro compound and an organofluorine compound.


The molecule <smiles>O([C@H]1[C@H](O)[C@@H](O)C(O[C@@H]1CO)O)[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)COC3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO</smiles> <smiles>O([C@H]1[C@H](O)[C@@H](O)C(O[C@@H]1CO)O)[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)COC3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO</smiles> is A trisaccharide consisting of D-galactopyranose, beta-D-galactopyranose and D-glucopyranose joined in sequence by (1->6) and (1->4) glycosidic bonds. Its functional parent is lactose . It is also related to or classified as partially-defined glycan , trisaccharide .


The molecule <smiles>O(C(C[N+](C)(C)C)C(=O)C)C</smiles> <smiles>O(C(C[N+](C)(C)C)C(=O)C)C</smiles> is Acetyl-methylcholine. It is also related to or classified as ketone  . It is also related to or classified as organic amino compound .


The molecule <smiles>OC(=O)CC1(Cl)OC(=O)C(Cl)=C1</smiles> <smiles>OC(=O)CC1(Cl)OC(=O)C(Cl)=C1</smiles> is an organochlorine compound that is 2,5-dihydro-2-furylacetic acid substituted by chloro groups at positions 2 and 4 and an oxo group at position 5. It is a conjugate acid of 2,4-dichloro-5-oxo-2,5-dihydro-2-furylacetate .  It is also related to or classified as organochlorine compound  . It is also related to or classified as 5-oxo-2-furylacetic acid .


The molecule <smiles>[H][C@]12CC[C@@H](C)[C@]1([H])[C@@](O)(C(=O)[C@@H](C)C[C@H]1[C@H](O)C=C(C)C1=O)[C@]1(O)C=C(C)CO[C@]1(O)[C@@H]2C</smiles> <smiles>[H][C@]12CC[C@@H](C)[C@]1([H])[C@@](O)(C(=O)[C@@H](C)C[C@H]1[C@H](O)C=C(C)C1=O)[C@]1(O)C=C(C)CO[C@]1(O)[C@@H]2C</smiles> is A sesterterpenoid isolated from Leucosceptrum canum. It has been shown to exhibit anti-angiogenic and inhibitory activity against prolyl endopeptidase ( EC 3.4.21.26 ). It has the role of metabolite . It has the role of angiogenesis inhibitor . It has the role of EC 3.4.21.26 (prolyl oligopeptidase) inhibitor . It is also related to or classified as tertiary alpha-hydroxy ketone  .    It is also related to or classified as secondary alcohol  . It is also related to or classified as tertiary alcohol  . It is also related to or classified as sesterterpenoid , terpene ketone , organic heterotricyclic compound .


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


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)COP(=O)([O-])OCC[N+](C)(C)C</smiles> is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at position 1 and 2 are specified as arachidonoyl and palmitoyl respectively. It is a 1,2-diacyl-sn-glycero-3-phosphocholine and a phosphatidylcholine (20:4/16:0). It derives from a hexadecanoic acid and an arachidonic acid.


The molecule <smiles>C[C@@H]1C(=O)[C@H]([C@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)O</smiles> is a nucleotide-sugar oxoanion arising from deprotonation of the free diphosphate OH groups of dTDP-4-dehydro-6-deoxy-alpha-D-gulose. It is a conjugate base of a dTDP-4-dehydro-6-deoxy-alpha-D-gulose.


The molecule <smiles>CC(C)[C@@H]1C[C@@H](O)[C@H]2[C@@]1(CO)CC[C@@]1(C)[C@@H]3[C@@H](O)C[C@H]4C(C)(C)[C@@H](O)[C@H](O)C[C@]4(C)C3=CC[C@]21C</smiles> <smiles>CC(C)[C@@H]1C[C@@H](O)[C@H]2[C@@]1(CO)CC[C@@]1(C)[C@@H]3[C@@H](O)C[C@H]4C(C)(C)[C@@H](O)[C@H](O)C[C@]4(C)C3=CC[C@]21C</smiles> is A pentacyclic triterpenoid of the class of arborinane-type terpenoids isolated from the roots of Rubia yunnanensis. It has the role of metabolite . 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 .


The molecule <smiles>OC(=O)C=Cc1ccc(O)c(O)c1</smiles> <smiles>OC(=O)C=Cc1ccc(O)c(O)c1</smiles> is A hydroxycinnamic acid that is cinnamic acid in which the phenyl ring is substituted by hydroxy groups at positions 3 and 4. It exists in cis and trans forms; the latter is the more common. It has the role of antioxidant . It has the role of EC 3.5.1.98 (histone deacetylase) inhibitor . It has the role of EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor . It has the role of EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor . It has the role of EC 2.5.1.18 (glutathione transferase) inhibitor . It has the role of plant metabolite .  It is also related to or classified as catechols  . It is also related to or classified as hydroxycinnamic acid .


The molecule <smiles>CCCCCC[C@@H](O)C/C=C\\CCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C\\C[C@H](O)CCCCCC)COC(=O)CCCCCCC/C=C\\C[C@H](O)CCCCCC</smiles> is a triglyceride formed by acylation of the three hydroxy groups of glycerol with ricinoleic acid, ((9Z,12R)-12-hydroxydec-9-enoic acid). It is the main constituent of castor oil. It is a triglyceride, a homoallylic alcohol and a secondary alcohol. It derives from a ricinoleic acid.