mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@]12CC[C@H](C([C@@H]1CC[C@@]3([C@@H]2[C@@H](C=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)OC)C)(C)C)O</smiles> is a pentacyclic triterpenoid that is olean-12-ene substituted by an alpha-hydroxy group at position 3, an alpha-methoxy group at position 11 and a carboxy group at position 28. Isolated from the leaves and twigs of Fatsia polycarpa, it exhibits antibacterial and anti-HBV activities. It has a role as a metabolite, an anti-HBV agent, an antibacterial agent and a plant metabolite. It is a hydroxy monocarboxylic acid, an ether and a pentacyclic triterpenoid. It derives from a hydride of an oleanane.
The molecule <smiles>CC[C@H]1[C@@H]2C[C@H]3[C@H]4[C@@]5(C[C@@H](C2[C@H]5O)N3[C@@H]1O)C6=CC=CC=C6N4C</smiles> is a monoterpenoid indole alkaloid that consists of ajmalan substituted at positions 17 and 21 by hydroxy groups. It is a monoterpenoid indole alkaloid and a hemiaminal. It is a conjugate base of an ajmalinium. It derives from a hydride of an ajmalan.
The molecule <smiles>Cc1nc2c(nc(=O)[nH]c2=O)n(C[C@H](O)[C@H](O)[C@H](O)CO)c1C</smiles> is the pteridine that is lumazine substituted with methyl groups at C-6 and -7 and with a 1-D-ribityl group on N-8. It has the role of cofactor. It has the role of Escherichia coli metabolite. Its functional parent is ribitol. Its functional parent is lumazine. It is a conjugate acid of 6,7-dimethyl-8-(1-D-ribityl)lumazine(1-). It is also related to or classified as pteridines.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3CCCCC3)C(=O)N(C[C@H]1OC)C)C)CC4CC4</smiles> is 1-cyclohexyl-3-[(4R,7S,8S)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H]1OC(OP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is L-fucopyranose 1-phosphate. It has the role of human metabolite. Its functional parent is L-fucopyranose. It is also related to or classified as deoxyaldohexose phosphate.
The molecule <smiles>Oc1cc(O)c2c(c1)oc(-c1ccc(OS(O)(=O)=O)c(O)c1)c(OS(O)(=O)=O)c2=O</smiles> is A quercetin bissulfate having the sulfo groups at the 3- and 4'-positions. It is a conjugate acid of quercetin-7-olate 3,4'-bissulfate(3-). It is also related to or classified as quercetin bissulfate, trihydroxyflavone.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=C(ON=C3C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)F</smiles> is N-[(3S,9R,10S)-9-[[(4-fluorophenyl)sulfonyl-methylamino]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]-3,5-dimethyl-4-isoxazolesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=O)N</smiles> is a member of the class of acetamides that results from the formal condensation of acetic acid with ammonia. It is a monocarboxylic acid amide, a N-acylammonia and a member of acetamides. It is a tautomer of an acetimidic acid.
The molecule <smiles>COC1=C(C=C(C=C1)/C(=C\\C(=O)N2CCOCC2)/C3=CC=C(C=C3)F)OC</smiles> is an enamide resulting from the formal condensation of (2Z)-3-(4-fluorophenyl)-3-(3,4-dimethoxyphenyl)acrylic acid with the amino group of morpholine. It is an aromatic ether, a member of morpholines, an organofluorine compound, a tertiary carboxamide and an enamide.
The molecule <smiles>C1=CC(=C(C=C1C[C@H](C(=O)O)N)[N+](=O)[O-])O</smiles> is a 3-nitrotyrosine comprising D-tyrosine having a nitro group at the 3-position on the phenyl ring. It is a 3-nitrotyrosine, a D-tyrosine derivative and a D-alpha-amino acid. It is an enantiomer of a 3-nitro-L-tyrosine.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)OC)C(=O)N(C[C@H]1OC)C)C)CC4CC4</smiles> is N-[(5S,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-methoxybenzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>OC(=O)\C=C/C(O)=O.OC(=O)\C=C/C(O)=O.CN1CCC(CC1)=C1c2ccccc2CCc2cccnc12</smiles> is the dimaleate salt of azatadine. It has the role of H1-receptor antagonist. It has the role of anti-allergic agent. It is also related to or classified as maleate salt.
The molecule <smiles>N=1OC(=C(C1C)[N+](=O)[O-])NC(C=2SC(=CC2)C3=CC(=NN3C)C(F)(F)F)=O</smiles> is N-(3-Methyl-4-nitro-1,2-oxazol-5-yl)-5-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxamide. It has the role of anticoronaviral agent. It is also related to or classified as thiophenes, aromatic amide.
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)CC3=CC=CC=N3)C</smiles> is 1-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridinylmethyl)-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(CCN)CCO[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O</smiles> is a mannooligosaccharide derivative consisting of four D-mannose residues linked sequentially alpha(1->2), alpha(1->2) and alpha(1->3), the reducing-end residue of which is beta-linked to a 5-aminopentyl group
The molecule <smiles>CC(C)C1=C(C=C2[C@H]3CCCC([C@@H]3CC(=O)C2=C1)(C)C)O</smiles> is a tricyclic diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has a role as a plant metabolite. It is a cyclic terpene ketone, a member of phenols and a tricyclic diterpenoid.
The molecule <smiles>C/C(=C\\C=C\\C=C(/C)\\C=C\\C=C(\\C)/C=C/C(=O)OC)/C=C/C=C(\\C)/C=C/C(=O)O</smiles> is a carotenoic acid that is the 6'-monomethyl ester of 9'-cis-6,6'-diapocarotene-6,6'-dioic acid. It has a role as an antioxidant, an insulin-sensitizing drug, a biological pigment, an anti-inflammatory agent, a food colouring and an apoptosis inducer. It is a carotenoic acid, a dicarboxylic acid monoester and a methyl ester.
The molecule <smiles>CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)CC3=NC=CS3)C</smiles> is N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-thiazolylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@H](C)CO)C)CN(C)CC5=CC(=C(C=C5)Cl)Cl</smiles> is 1-(1,3-benzodioxol-5-yl)-3-[(3S,9R,10R)-9-[[(3,4-dichlorophenyl)methyl-methylamino]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]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCC(O)=O</smiles> is an omega carboxyacyl-CoA that is the S-pimeloyl derivative of coenzyme A. It has the role of metabolite. Its functional parent is coenzyme A. Its functional parent is pimelic acid. It is a conjugate acid of pimeloyl-CoA(5-). It is also related to or classified as omega-carboxyacyl-CoA .
The molecule <smiles>CC(=O)NC1=CC=C(C=C1)NC(=O)CC2=CC=C(S2)S(=O)(=O)N3CCCCC3</smiles> is N-(4-acetamidophenyl)-2-[5-(1-piperidinylsulfonyl)-2-thiophenyl]acetamide. It is also related to or classified as anilide . It is also related to or classified as acetamides.
The molecule <smiles>C1=CC=C(C=C1)C(=O)C/C=C/C(=O)C(=O)[O-]</smiles> is a dioxo monocarboxylic acid anion that is the conjugate base of 2,6-dioxo-6-phenylhexa-3-enoic acid, arising from deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate acid of a 2,6-dioxo-6-phenylhexa-3-enoic acid. It is a tautomer of a 2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoate.
The molecule <smiles>CC/C=C\\C[C@H]1[C@H](CCC1=O)CC(=O)O</smiles> is an oxylipin that is [(1S)-3-oxocyclopentyl]acetic acid substituted by a (2Z)-pent-2-en-1-yl group at position 2 on the cyclopentanone ring. It has a role as a member of jasmonates and a plant metabolite. It is an oxo carboxylic acid and an oxylipin. It is a conjugate acid of a (+)-7-isojasmonate.
The molecule <smiles>C[C@@H]1C(C2=C(C3=C4C(=C2O1)C(=CC(=O)C4=C(C(=C3O)OC)O)C)[O-])(C)C</smiles> is a phenolate anion obtained by deprotonation of the 4-hydroxy group of deoxyherqueinone. It is the major microspecies at pH 7.3. It has a role as an antibacterial agent and a fungal metabolite. It is a conjugate base of a deoxyherqueinone.
The molecule <smiles>OCCCCCC([O-])=O</smiles> is A hydroxy fatty acid anion and the conjugate base of 6-hydroxyhexanoic acid, formed by deprotonation of the carboxylic acid group. Its functional parent is hexanoate. It is also related to or classified as omega-hydroxy-medium-chain fatty acid anion .
The molecule <smiles>C[C@H]1OC(CC(=O)C1=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O</smiles> is A dTDP-sugar having 3,4-didehydro-2,6-dideoxy-D-glucose as the sugar component. Its functional parent is dTDP-D-glucose. It is also related to or classified as dTDP-sugar .
The molecule <smiles>CC(C(CCCCCC(=O)O)N)N</smiles> is an amino fatty acid carrying amino substituents at positions 7 and 8. Some of its isomers are naturally occurring intermediates of biotin synthesis, and targets of antimicrobial and herbicide development. It is an amino monocarboxylic acid and an amino fatty acid. It derives from a nonanoic acid. It is a conjugate base of a 7,8-diaminononanoate cation. It is a conjugate acid of a 7,8-diaminononanoate.
The molecule <smiles>CC1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N</smiles> is a purine ribonucleoside 5'-monophosphate having 2-methyladenine as the nucleobase. It has a role as a metabolite. It derives from an adenosine 5'-monophosphate.
The molecule <smiles>COC1=CC(=CC(=C1OC)O)[C@@H]2CCC3=C(O2)C(=C(C=C3C4=CC(=C(C5=C4CC[C@H](O5)C6=CC(=C(C(=C6)OC)OC)OC)O)OC)OC)O</smiles> is a biflavonoid obtained by coupling of 8,3'-dihydroxy-7,4',5'-trimethoxyflavan and 8-hydroxy-7,3',4',5'-tetramethoxyflavan resulting in a bond between C-5 positions of the two chromene rings. Isolated from Muntingia calabura, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a biflavonoid, a hydroxyflavan, a polyphenol, a methoxyflavan and a ring assembly.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])[O-])[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a N-acylsphingosine 1-phosphate(2-) in which the N-acyl group is specified as octadecanoyl (stearoyl). It is a conjugate base of a N-octadecanoylsphingosine 1-phosphate.
The molecule <smiles>CC1(C2=CC3=[N+](CCCC3=CC2=CC4=C1C=C(C=C4)N(C)C)CCCC(=O)O)C.[O-]Cl(=O)(=O)=O</smiles> is an organic heterotetracyclic compound and an organic perchlorate salt. It has a role as a fluorochrome. It contains an ATTO 610-2(1+).
The molecule <smiles>C1CC1C#CC2=CC=C(C=C2)[C@@H]3[C@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)C5=NC=CN=C5</smiles> is (6S,7R,8S)-7-[4-(2-cyclopropylethynyl)phenyl]-8-(hydroxymethyl)-4-[oxo(2-pyrazinyl)methyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCCC3)O[C@@H]1CN(C)C(=O)C4=CC(=CC=C4)F)[C@@H](C)CO</smiles> is N-[[(2S,3S)-8-(1-cyclohexenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-fluoro-N-methylbenzamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>CCS(=O)(=O)N1CCCCN2[C@@H](C1)[C@@H]([C@H]2CO)C3=CC=C(C=C3)C#CC4=CC=CC=N4</smiles> is [(8R,9S,10S)-6-ethylsulfonyl-9-[4-[2-(2-pyridinyl)ethynyl]phenyl]-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>C[C@@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C</smiles> is 2-methoxy-N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CN1CCCC1C2=C3C(=C(C(=C2O)OC)O)C(=O)C=C(O3)C4=CC=C(C=C4)O</smiles> is a trihydroxyflavone that is flavone substituted by hydroxy groups at positions 5, 7 and 4', a methoxy group at position 6 and a 1-methylpyrrolidin-2-yl group at position 8. It has a role as a plant metabolite. It is a trihydroxyflavone, a monomethoxyflavone, a member of pyrrolidines and an alkaloid.
The molecule <smiles>CCCCCCCCCCCCCCC[C@H]([C@H](COP(=O)(O)OCCN)NC(=O)CCCCCCCCCCCCCCC)O</smiles> is an N-acylsphinganine-1-phosphoethanolamine in which the N-acyl group is specified as hexadecanoyl. It derives from a hexadecanoic acid. It is a tautomer of a N-hexadecanoylsphinganine-1-phosphoethanolamine zwitterion.
The molecule <smiles>C1=C(C=C(C(=C1[N+](=O)[O-])O)Br)CC(=O)NCCCCCC(=O)O</smiles> is an N-acylamino acid that consists of 6-aminohexanoic acid bearing an N-(3-bromo-4-hydroxy-5-nitrophenyl)acetyl substituent. It is a N-acyl-amino acid, an organobromine compound and a member of 2-nitrophenols. It derives from a 6-aminohexanoic acid.
The molecule <smiles>CS(O)(=O)=O.CCCCc1ncc(\C=C(/Cc2cccs2)C(O)=O)n1Cc1ccc(cc1)C(O)=O</smiles> is eprosartan methanesulfonate. It has the role of antihypertensive agent. It is also related to or classified as methanesulfonate salt.
The molecule <smiles>N#CC1=CC(F)=CC(OC2=CC=C(C3=C2CC(F)(F)C3O)S(=O)(=O)C)=C1</smiles> is pT-2385 is a selective HIF-2a inhibitor with a Ki of less than 50 nM. It is also related to or classified as organic molecular entity.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)C(=O)N(C[C@@H]1OC)C)C)C(=O)NC(C)C</smiles> is (5R,6R,9R)-14-[(4-chlorophenyl)sulfonylamino]-5-methoxy-3,6,9-trimethyl-2-oxo-N-propan-2-yl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(=O)([C@@H](N)C=1C=C(C=C(C1)O)O)O</smiles> is A glycine derivative that is L-alpha-phenylglycine substituted at positions 3 and 5 on the phenyl ring by hydroxy groups. Its functional parent is L-alpha-phenylglycine. It is also related to or classified as resorcinols, non-proteinogenic L-alpha-amino acid.
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)CO)CCC4=CC(=O)CC[C@]34C</smiles> is a mineralocorticoid that is progesterone substituted at position 21 by a hydroxy group. It has a role as a human metabolite and a mouse metabolite. It is a mineralocorticoid, a 3-oxo-Delta(4) steroid, a 20-oxo steroid, a 21-hydroxy steroid and a primary alpha-hydroxy ketone. It derives from a progesterone.
The molecule <smiles>C1=CC(=CC=C1CCCC[C@H](CCC2=CC(=C(C=C2)O)O)O)O</smiles> is a diarylheptanoid that is heptan-3-ol substituted by a 3,4-dihydroxyphenyl group at position 1 and a 4-hydroxyphenyl group at position 7 (the 3R-stereoisomer). It has been isolated from the rhizomes of Curcuma kwangsiensis. It has a role as a plant metabolite. It is a diarylheptanoid, a member of catechols and a secondary alcohol.
The molecule <smiles>CC(C)C[C@@H](C(=O)[O-])N</smiles> is the L-enantiomer of leucinate. It has a role as an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite and a plant metabolite. It is a leucinate and a L-alpha-amino acid anion. It is a conjugate base of a L-leucine. It is an enantiomer of a D-leucinate.
The molecule <smiles>O=C(NC(C(=O)NC1=NC(=CS1)C=2N=C(C=CC2)N3CC(OC(C)C3)C)COC)C=4C=CN(C4)S(=O)(=O)C</smiles> is fHD-286 is a selective, oral inhibitor of SMARCA4/SMARCA2 ATPase (BRG1 and BRM) inhibitor. FHD-286 has the potential for the research of BAF (BRG1/BRM-associated factor)-related disorders such as acute myeloid leukemia. It is also related to or classified as organic molecular entity.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)NC4=C(ON=C4C)C</smiles> is (5R,6R,9S)-14-[[anilino(oxo)methyl]amino]-N-(3,5-dimethyl-4-isoxazolyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCC/C=C/C=C/C(C/C=C/C=C/C(=O)O)O</smiles> is a polyunsaturated fatty acid that is hexadeca-2,4,8,10-tetraenoic acid substituted by a hydroxy group at position 7. All 4 double bonds have E- (trans-) geometry. It is a long-chain fatty acid, a straight-chain fatty acid, an alpha,beta-unsaturated monocarboxylic acid and a hydroxy polyunsaturated fatty acid.
The molecule <smiles>CCCCCCCC(=O)N</smiles> is a fatty amide resulting from the formal condensation of octanoic acid with ammonia. It is a primary carboxamide and a primary fatty amide. It derives from an octanoic acid.
The molecule <smiles>C[C@@H]([C@@H]([C@H]1[C@H]([C@H](C[C@](O1)(C(=O)O)O)O)NC(=O)C)NC(=O)C)O</smiles> is a nine-membered ketoaldonic acid derivative that is 5,7-diacetamido-3,5,7,9-tetradeoxynon-2-ulopyranosonic acid having L-glycero-alpha-L-manno-configuration. It is a conjugate acid of a pseudaminate.
The molecule <smiles>CCCc1nc(c(C(O)=O)n1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1)C(C)(C)O</smiles> is olmesartan. It has the role of antihypertensive agent. It has the role of angiotensin receptor antagonist. It is also related to or classified as biphenylyltetrazole.
The molecule <smiles>C1=CC=C(C=C1)N2C(=CC(=N2)C3=CC=CS3)C(=O)OCC(=O)NC4=CC(=CC=C4)[N+](=O)[O-]</smiles> is 2-phenyl-5-thiophen-2-yl-3-pyrazolecarboxylic acid [2-(3-nitroanilino)-2-oxoethyl] ester. It is also related to or classified as pyrazoles, ring assembly.
The molecule <smiles>OC(=O)c1ccccc1-c1ccccc1C([O-])=O</smiles> is diphenate(1-). It is a conjugate acid of diphenate(2-). It is also related to or classified as dicarboxylic acid monoanion.
The molecule <smiles>C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)C#N)OC[C@@H]3[C@@H](CC[C@H](O3)CCN(C1=O)C)OC)C</smiles> is LSM-39404. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(CC(=O)[O-])O</smiles> is a hydroxy fatty acid anion that is the conjugate base of 3-hydroxybutyric acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human metabolite. It derives from a butyrate. It is a conjugate base of a 3-hydroxybutyric acid.
The molecule <smiles>CC[C@H](C)C(=O)O[C@@H](C[C@]1([C@@H](C[C@@H]([C@@]2([C@@H]1[C@@H](CC[C@@]2(CCl)O)OC(=O)/C(=C/C)/C)COC(=O)C)OC(=O)C)C)C)C3=CC(=O)OC3</smiles> is a diterpene lactone isolated from the whole plants of Ajuga ciliata. It has a role as a plant metabolite. It is a diterpene lactone, an acetate ester, a butenolide, an organochlorine compound, a tertiary alcohol and a carbobicyclic compound. It derives from a tiglic acid.
The molecule <smiles>CC1(C=CC2=C(O1)C(=CC(=C2)C3=COC4=CC(=CC(=C4C3=O)O)O)O)C</smiles> is a member of the class of 7-hydroxyisoflavones that is 2',2'-dimethyl-2'H,4H-3,6'-bichromen-4-one substituted by hydroxy groups at positions 5, 7 and 8'. It has been isolated from Glycyrrhiza uralensis. It has a role as a plant metabolite and an EC 1.1.1.21 (aldehyde reductase) inhibitor.
The molecule <smiles>OC(=O)C1=CC=C(O)N=C1</smiles> is A monohydroxypyridine that is the 6-hydroxy derivative of nicotinic acid. It has the role of Arabidopsis thaliana metabolite. It has the role of mouse metabolite. It has the role of human urinary metabolite. Its functional parent is nicotinic acid. It is a conjugate acid of 6-hydroxynicotinate(1-). It is also related to or classified as monohydroxypyridine.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=CC=CC=C3F</smiles> is N-[(5S,6R,9R)-8-[(2-fluorophenyl)-oxomethyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O1[C@@H]([C@H](O)[C@H](O)[C@H](O)[C@H]1O)C</smiles> is A deoxytalose that is alpha-D-talopyranose in which the hydroxy goroup at position 6 has been replaced by a hydrogen. It is also related to or classified as deoxytalose.
The molecule <smiles>C[C@@H]1C[C@H](N)[C@@H](O)[C@H](O1)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O</smiles> is A dTDP-sugar having 3-amino-3,4,6-trideoxy-alpha-D-glucose as the sugar component. It is a conjugate acid of dTDP-3-azaniumyl-3,4,6-trideoxy-alpha-D-glucose(1-). It is also related to or classified as dTDP-3-amino-3,4,6-trideoxy-D-glucose .
The molecule <smiles>CC(=CCC/C(=C/CC1=C(C=CC(=C1)[C@@H]2CC(=O)C3=C(O2)C=C(C(=C3O)CC=C(C)C)O)O)/C)C</smiles> is a trihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5, 7 and 4', a geranyl group at position 3' and a prenyl group at position 6. Isolated from Schizolaena hystrix, it exhibits cytotoxicity against ovarian cancer cell line. It has a role as a metabolite and an antineoplastic agent. It is a trihydroxyflavanone and a member of 4'-hydroxyflavanones.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCCOCC(C[N+](C)(C)CCNC(=O)C(CCCNCCCN)NCCCN)OCCCCCCCC/C=C\\CCCCCCCC.C(=O)(C(F)(F)F)[O-]</smiles> is a quaternary ammonium salt in which the quaternary nitrogen is substituted by a 2,3-dioleyloxypropyl group, a [2-(sperminecarboxamido)ethyl group, and two methyl groups, and in which the positive charged is balanced by a trifluoroacetate anion. It is a quaternary ammonium salt and a substituted spermine. It contains a trifluoroacetate.
The molecule <smiles>CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C(=C(C(=C3O)OC)C(=O)C=C(C)C)C)C=O)O</smiles> is a member of the class of depsidones that is 11H-dibenzo[b,e][1,4]dioxepine substituted by hydroxy groups at positions 3 and 9, a methoxy group at position 8, methyl groups at positions 1 and 6, a 3-methylbut-2-enoyl group at position 7, an oxo group at position 11 and a formyl group at position 4. Isolated from Chaetomium brasiliense, it exhibits antimalarial and cytotoxic activities. It has a role as an antimalarial, an antineoplastic agent and a Chaetomium metabolite. It is an aldehyde, an aromatic ether, a member of depsidones, an enone, an organic heterotricyclic compound, a polyphenol and an aromatic ketone.
The molecule <smiles>C12=C(C=CC(=C1OC)[O-])C(C=C(O2)C=3C=CC=CC3)=O</smiles> is major species at pH 7.3. It is also related to or classified as flavonoid oxoanion.
The molecule <smiles>O1C(CC(=O)C=2C1=CC(OC)=C(C2OC)C)C3=CC=CC=C3</smiles> is 5,7-Dimethoxy-6-methylflavanone. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@@H]3CC[C@H]([C@H](O3)CN(C1=O)C)OC)C</smiles> is LSM-39402. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H](CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)[C@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5[C@H](C[C@H]7[C@@]6(CCC(=O)C7)C)O)C</smiles> is a steroidal acyl-CoA(4-) obtained by deprotonation of phosphate and diphosphate functions of 7beta-hydroxy-3-oxochol-24-oyl-CoA; major species at pH 7.3. It is a 3-oxo bile acid CoA thioester(4-) and a steroidal acyl-CoA(4-). It is an enantiomer of a 3-oxochenodeoxycholoyl-CoA(4-).