mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5C[C@H]([C@]7([C@@]6(CC[C@@H]7C8=CC(=O)OC8)O)C)O)C)C)C)O)O</smiles> is a cardenolide glycoside that is digitoxin beta-hydroxylated at C-12. A cardiac glycoside extracted from the foxglove plant, Digitalis lanata, it is used to control ventricular rate in atrial fibrillation and in the management of congestive heart failure with atrial fibrillation, but the margin between toxic and therapeutic doses is small. It has a role as an epitope, an anti-arrhythmia drug, a cardiotonic drug and an EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor. It is a cardenolide glycoside and a steroid saponin. It is a conjugate acid of a digoxin(1-).
The molecule <smiles>[H][C@@]1(C)Cc2cc(O)cc(O)c2C(=O)O1</smiles> is an isochromane that is mellein bearing an additional hydroxy substituent at the 6-position. Its functional parent is mellein. It is also related to or classified as isochromanes.
The molecule <smiles>OC(=O)C1=CC=CC(=O)C1=N</smiles> is A cyclohexadienecarboxylic acid having the C=C double bonds at the 1- and 3-positions, the carboxy group at the 1-position, an oxo group at the 5-position and an imino group at the 6-position. It is a conjugate acid of 6-imino-5-oxocyclohexa-1,3-diene-1-carboxylate. It is also related to or classified as cyclohexadienecarboxylic acid, alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(CC(=O)N[C@H](CC1=CC=CC=C1)C(=O)N[C@H]([C@@H](C)OC2[C@@H]([C@@H]([C@@H]([C@@H](O2)C)O)O)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O[C@H]4[C@H]([C@@H]([C@@H]([C@@H](O4)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O[C@H]6[C@H]([C@@H]([C@@H]([C@@H](O6)C)OC(=O)C)OC)OC)O)O)OC)OC)O)C(=O)N[C@H](C)C(=O)N[C@@H](C)COC7[C@@H]([C@@H]([C@H]([C@@H](O7)C)OC)OC)O)O</smiles> is a glycopeptidolipid antigen from clinically prominent members of the Mycobacterium avium serocomplex. It has a role as an antigen.
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)C3CCCC3</smiles> is N-[(5S,6R,9R)-8-[cyclopentyl(oxo)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COC1=CC2=C(C=C1)N=CC=C2</smiles> is an aromatic ether that is quinoline substituted at position 6 by a methoxy group. It is a member of quinolines and an aromatic ether.
The molecule <smiles>CCCCCC/C=C\\CCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C</smiles> is a 2-acetyl-1-alkyl-sn-glycero-3-phosphocholine in which the alkyl group is specified as (9Z)-hexadecenyl. It has a role as a mouse metabolite.
The molecule <smiles>C/C=C(\\C)/C(=O)O[C@H]1CC(=C)C[C@@]2(C[C@@]([C@H](O2)[C@@H]3[C@@H]1C(=C)C(=O)O3)(C)OC)O</smiles> is a guaiane sesquiterpenoid isolated from Elephantopus mollis and has been shown to exhibit cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a gamma-lactone, an enoate ester, a guaiane sesquiterpenoid, a tertiary alcohol and an organic heterotricyclic compound. It derives from a tiglic acid.
The molecule <smiles>O1[C@](C(O[C@@H]2OC[C@H](O)[C@H](O)C2O)[C@@H](O)[C@H](O)C1CO)(C3=C(O)C4=C(OC(=CC4=O)C5=CC=C(O[C@@H]6OC([C@@H](O)C(O)C6O)CO)C=C5)C=C3O)[H]</smiles> is Isovitexin 4'-O-glucoside 2''-O-arabinoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>COC1=CC=C(C=C1)CCN2N=NC=3CN(CCC32)C4=CC=C(C=C4)C(F)(F)F</smiles> is 1-[2-(4-Methoxyphenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridine. It has the role of anticoronaviral agent. It is also related to or classified as (trifluoromethyl)benzenes.
The molecule <smiles>C[C@H]1C=C[C@]2(CCCC[C@@]2([C@H]1C(=O)[C@H]3[C@H]4[C@@]5([C@@H](CCN5C3=O)C(=O)O4)O)C)C</smiles> is an organic heterotricyclic compound that incorporates a lactam and a gamma-lactone as part of the cyclic system which in turn is attached to a (2,4a,8a-trimethyl-octahydronaphthalen-1-yl)carbonyl group at position 7. It is isolated from Acremonium sp. KY4917 and exhibits antibacterial activity. It has a role as a metabolite, an antimicrobial agent, an antibacterial agent and an antineoplastic agent. It is a gamma-lactone, a lactam, a tertiary alcohol, a ketone, an organic heterotricyclic compound and a member of octahydronaphthalenes.
The molecule <smiles>CCCCCCCCCCCCCCCC1=CC(=C(C=C1)C(=O)O)OC(=O)C</smiles> is a member of benzoic acids, a carboxylic ester and a member of salicylates. It derives from an acetylsalicylic acid.
The molecule <smiles>CC(C)CCCCCCCCCC(=O)O</smiles> is a branched-chain saturated fatty acid comprising dodecanoic (lauric) acid substituted at position 11 by a methyl group. It is a methyl-branched fatty acid, a branched-chain saturated fatty acid and a medium-chain fatty acid. It is a conjugate acid of an isotridecanoate.
The molecule <smiles>C1=CC2=C(C=C1S(=O)(=O)O)C(=O)C3=C(C2=O)C=C(C=C3)S(=O)(=O)O</smiles> is a member of the class of anthraquinones that is 9,10-anthraquinone substituted at positions 2 and 6 by sulfo groups. It is an anthraquinone and an arenesulfonic acid. It derives from a 9,10-anthraquinone. It is a conjugate acid of an anthraquinone-2,6-disulfonate.
The molecule <smiles>C1C(N(C2=C(N1)N=C(NC2=O)N)C=O)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O</smiles> is a formyltetrahydrofolic acid in which the formyl group is located at position 5. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a 5-formyltetrahydrofolate(2-).
The molecule <smiles>[H]C1(N(C(=O)C(F)=C)CCN(C2=NC(=NC3=C2CCN(C4=CC=CC=5C=CC=C(Cl)C54)C3)OCC6([H])N(C)CCC6)C1)CC#N</smiles> is adagrasib (MRTX849) is an oral, small-molecule KRAS inhibitor developed by Mirati Therapeutics. KRAS mutations are highly common in cancer and account for approximately 85% of all RAS family mutations. It is also related to or classified as organic molecular entity.
The molecule <smiles>C=1(C=C(N(N1)CC(=O)N2CCC(CC2)C3=NC(=CS3)C=4C[C@](ON4)(C=5C(=CC=CC5Cl)OS(C)(=O)=O)[H])C(F)F)C(F)F</smiles> is A 2-[(ethanesulfonyl)amino]-5-fluoro-4-[4-methyl-5-oxo-3-(trifluoromethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]benzene-1-carbothioamide that has (S)-configuration. It has the role of fungicide. It is also related to or classified as 2-[(ethanesulfonyl)amino]-5-fluoro-4-[4-methyl-5-oxo-3-(trifluoromethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]benzene-1-carbothioamide .
The molecule <smiles>C(CCCCCCCCCCCCCCCCC1=CC=C(C=C1)O)(=O)OP(OC[C@H]2O[C@@H](N3C=4N=CN=C(N)C4N=C3)[C@@H]([C@@H]2O)O)(=O)O</smiles> is an acyclic mixed acid anhydride that results from the formal condensation of the phosphoryl group of AMP with the carboxy group of 17-(4-hydroxyphenyl)heptadecanoic acid. Its functional parent is 17-(4-hydroxyphenyl)heptadecanoic acid. Its functional parent is adenosine 5'-monophosphate. It is a conjugate acid of 17-(4-hydroxyphenyl)heptadecanoyl-AMP(1-). It is also related to or classified as purine ribonucleoside 5'-monophosphate, adenosine 5'-phosphate, acyclic mixed acid anhydride.
The molecule <smiles>C(C([O-])=O)C/C=C\C\C=C/C=C/[C@H](C/C=C\C/C=C\C/C=C\CC)OO</smiles> is 11S-hydroperoxy-(4Z,7Z,9E,13Z,16Z,19Z)-docosahexaenoate(1-). Its functional parent is (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoate. It is also related to or classified as docosanoid anion.
The molecule <smiles>C1CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])[O-])O)O</smiles> is a uridine 5'-phosphate that is the 5,6-dihydro derivative of uridine 5'-monophosphate; major microspecies at pH 7.3 It derives from a uridine 5'-monophosphate(2-).
The molecule <smiles>CC(C)[C@]1(C(=O)NC(=N1)C2=NC3=CC=CC=C3C=C2C(=O)[O-])C</smiles> is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of (S)-imazaquin. It is a conjugate base of a (S)-imazaquin. It is an enantiomer of a (R)-imazaquin(1-).
The molecule <smiles>CO[C@H]1[C@@H](O[C@H](CO1)[C@@H](CO)O)OC2=CC3=C(C(=C2)OC)[C@@]4([C@@H]([C@@H]([C@H]([C@@]4(O3)C5=CC=C(C=C5)OC)C6=CC=CC=C6)C(=O)OC)O)O</smiles> is an organic heterotricyclic compound that consists of a 2,3,3a,8b-tetrahydro-H-benzo[b]cyclopenta[d]furan framework substituted by hydroxy groups at positions C-1 and C-8b, a methoxycarbonyl group at C-2, a phenyl group at C-3, a 4-methoxyphenyl group at C-3a, a methoxy group at C-8 and a 1,4-dioxan-2-yloxy group at position C-6 which in turn is substituted by a methoxy group at position 3 and a 1,2-dihydroxyethyl group at position 6. Isolated from Aglaia silvestris, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is an organic heterotricyclic compound, a member of dioxanes, an ether and a methyl ester.
The molecule <smiles>Nc1nc(O)c2nc(CNc3ccc(cc3)C(O)=O)cnc2[nH+]1</smiles> is 2-amino-6-{[(4-carboxyphenyl)amino]methyl}-4-hydroxypteridin-1-ium. It is a conjugate acid of 4-{[(2-amino-4-hydroxypteridin-6-yl)methyl]amino}benzoic acid. It is also related to or classified as pterins.
The molecule <smiles>COc1cc(O)c2C(=O)OC(C)Cc2c1</smiles> is an isochromane that is mellein bearing a methoxy substituent at position 6. Its functional parent is mellein. It is also related to or classified as isochromanes.
The molecule <smiles>C[C@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)F)C(=O)N(C[C@@H]1OC)C)C</smiles> is 1-(4-fluorophenyl)-3-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]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]1[C@H]([C@@H]([C@](O1)(COP(=O)(O)O)O)O)O)O</smiles> is a D-fructofuranose 1-phosphate in which the anomeric centre has beta-configuration. It is a conjugate acid of a beta-D-fructofuranose 1-phosphate(2-).
The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)COS(=O)(=O)O)O)O)O)N)O</smiles> is a sulfoglycosphingolipid. It has a role as a human metabolite. It derives from a psychosine. It is a tautomer of a psychosine sulfate zwitterion.
The molecule <smiles>CCCCC/C=C\\C[C@@H](/C=C/C=C\\C/C=C\\CCCC(=O)NCC(=O)O)OO</smiles> is an N-acylglycine resulting from the formal condensation of the amino group of glycine with the carboxy group of (12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoic acid. It has a role as a mammalian metabolite. It is a fatty amide, a N-acylglycine and a lipid hydroperoxide. It derives from a 12(S)-HPETE. It is a conjugate acid of a N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]glycinate.
The molecule <smiles>C[C@@H]1CC[C@H]([C@@H]2[C@H]1CCC(=C2)C)C(=C)C=O</smiles> is a sesquiterpenoid aldehyde, an intermedediate in the biosynthesis of artemisinin from artemisinic alcohol in Artemisia annua. It is a sesquiterpenoid, a carbobicyclic compound, an aldehyde and a member of octahydronaphthalenes.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)Cl</smiles> is 1-[(3R,9R,10S)-9-[[(4-chlorophenyl)sulfonyl-methylamino]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]-3-(3,5-dimethyl-4-isoxazolyl)urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1CCC(C1)CCC(=O)NC2=CC=CC=C2C3=CC=CC=C3</smiles> is A secondary carboxamide resulting from the formal condensation of the carboxy group of  3-cyclopentylpropionic acid with the amino group of [biphenyl]-2-amine. Its functional parent is 3-cyclopentylpropionic acid. It is also related to or classified as secondary carboxamide . It is also related to or classified as biphenyls, cyclopentanes.
The molecule <smiles>CCCCCCCCOC1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)N[C@H]3CC(CNC(=O)[C@@H]4[C@H]([C@H](CN4C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]5C[C@H](CN5C(=O)[C@@H](NC3=O)[C@@H](C)O)O)[C@@H](CC6=CC=C(C=C6)O)O)CO)C)O)NCCN</smiles> is a member of the family of echinocandins that shows broad-spectrum in vitro activity against Aspergillus and Candida spp. It has a role as an antiinfective agent. It is an echinocandin, a homodetic cyclic peptide and an aromatic ether.
The molecule <smiles>C1[C@H](OC2=CC(=CC(=C2C1O)O)O)C3=CC(=C(C=C3)O)O</smiles> is a leucoanthocyanidin that is the 3-deoxy derivative of (2R,3S,4S)-leucocyanidin. It is a pentahydroxyflavan and a leucoanthocyanidin. It derives from a (2R,3S,4S)-leucocyanidin.
The molecule <smiles>CC1=C(C2=C(C(=C1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)C)SC(=N2)NC)CC4=CN=CC=C4</smiles> is a member of the class of benzothiazoles that is E3040 in which the hydroxy hydrogen at position 6 has been replaced by a beta-D-glucosiduronic acid group. It is a metabolite of the anti-inflammatory drug, E3040. It has a role as a xenobiotic metabolite. It is a beta-D-glucosiduronic acid, a member of pyridines, a member of benzothiazoles and a secondary amino compound. It derives from an E3040. It is a conjugate acid of a 5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl)-1,3-benzothiazol-6-yl beta-D-glucuronide(1-).
The molecule <smiles>CCC(C)CCCCCCCCCCCCCCCCCCCO</smiles> is a long-chain primary fatty alcohol that is docosan-1-ol substituted by a methyl group at position 20. It derives from a docosan-1-ol.
The molecule <smiles>CS(=O)(=O)C1=CC(=C(C=C1)C(=C2C(=O)C3CCC(C3)C2=O)O)Cl</smiles> is a carbobicyclic compound that is 4-hydroxybicyclo[3.2.1]oct-3-en-2-one in which position 3 is substituted by a 2-chloro-4-(methylsulfonyl)benzoyl group. It is an aromatic ketone, a member of monochlorobenzenes, a sulfone, a carbobicyclic compound and an enol.
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)CC4CCCC4</smiles> is N-[(4R,7S,8R)-5-(cyclopentylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-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>[O-]C([C@H](CSCC[NH3+])[NH3+])=O</smiles> is major microspecies at pH 7.3. It is a conjugate acid of L-thialysine. It is also related to or classified as S-substituted L-cysteine .
The molecule <smiles>C[C@H]1CCC2=C(C=CC=N2)C(=O)OC[C@]3([C@@H]4[C@H]([C@H]([C@@]5([C@H]([C@H]([C@@H]([C@]([C@]5([C@@H]4OC(=O)C)O3)(C)O)OC1=O)OC(=O)C6=CC=CC=C6)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C</smiles> is an organic heteropentacyclic compound and pyridine alkaloid with formula C43H49NO18 originally isolated from the roots of Tripterygium wilfordii. It has a role as a plant metabolite and a phytogenic insecticide. It is an organic heteropentacyclic compound, an acetate ester, a benzoate ester, a macrocyclic lactone, a dihydroagarofuran sesquiterpenoid and a pyridine alkaloid.
The molecule <smiles>CC(=CCC1=CC2=C(C=C1O)OC[C@@H]3[C@H]2OC4=C(C(=C(C=C34)O)OC)CC=C(C)C)C</smiles> is a member of the class of pterocarpans that is (6aR,11aR)-pterocarpan substituted by hydroxy groups at positions 3 and 8, a methoxy group at position 9 and prenyl groups at positions 2 and 10. Isolated from the roots of Lespedeza floribunda, it acts as a melanin synthesis inhibitor. It has a role as a melanin synthesis inhibitor and a plant metabolite. It is a member of pterocarpans, a member of phenols and an aromatic ether.
The molecule <smiles>[C@@H]1([C@@H](O1)C(=O)[O-])C(=O)[O-]</smiles> is dicarboxylate anion of trans-2,3-epoxysuccinic acid. It is a dicarboxylic acid dianion, an epoxide and a C4-dicarboxylate. It derives from a succinate(2-). It is a conjugate base of a trans-2,3-epoxysuccinic acid.
The molecule <smiles>C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)C(=O)[C@@H]1O</smiles> is A dTDP-sugar having 3-dehydro-6-deoxy-alpha-D-glucose as the sugar component. Its functional parent is dTDP-D-glucose. It is a conjugate acid of dTDP-3-dehydro-6-deoxy-alpha-D-glucose(2-). It is also related to or classified as dTDP-sugar . It is also related to or classified as secondary alpha-hydroxy ketone .
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)C(=O)C4=CC=NC=C4</smiles> is N-[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo(pyridin-4-yl)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C</smiles> is 1-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-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>CCCCCC/C=C\\CCCCCCCC(=O)OC</smiles> is a fatty acid methyl ester obtained from the formal condensation of methanol and palmitoleic acid. It derives from a palmitoleic acid.
The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H](O1)C2=C3C(=C(C(=C2O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C(=O)C=C(O3)C5=CC=C(C=C5)O)O)O)O</smiles> is a C-glycosyl compound that is apigenin substituted by a beta-D-glucosyl group and a beta-D-xylosyl group at positions 6 and 8 respectively. It has a role as a plant metabolite. It is a C-glycosyl compound and a trihydroxyflavone. It derives from an isovitexin.
The molecule <smiles>[C@@H]1([C@@H]([C@H](OC([C@@H]1O)O)C(=O)[O-])O)O</smiles> is a carbohydrate acid anion that is the conjugate base of D-glucopyranuronic acid. It has a role as an Escherichia coli metabolite and a human metabolite. It is a carbohydrate acid anion and a monocarboxylic acid anion. It is a conjugate base of a D-glucopyranuronic acid.
The molecule <smiles>Cc1cccc(O)c1C([O-])=O</smiles> is A hydroxybenzoate that is obtained by removal of a proton from the carboxylic acid group of 6-methylsalicylic acid. Its functional parent is salicylate. It is also related to or classified as hydroxybenzoate.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=CC=N3</smiles> is N-[(4S,7R,8R)-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]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COC1=C(C=CC(=C1)S(=O)C)C2=NC3=C(N2)C=CC=N3</smiles> is an imidazopyridine that is 1H-imidazo[4,5-b]pyridine which is substituted at position 2 by a 2-methoxy-4-(methylsulfinyl)phenyl group. An A1 adenosine receptor antagonist, it was formerly used as a cardiotonic agent. It has a role as a cardiotonic drug, an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor and an adenosine A1 receptor antagonist. It is an imidazopyridine and a sulfoxide.
The molecule <smiles>C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O)C</smiles> is a steroid glucuronide anion that is the conjugate base of hyodeoxycholic acid 6-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid functions; major species at pH 7.3. It is a steroid glucosiduronic acid anion, a beta-D-glucosiduronate and a dicarboxylic acid dianion. It is a conjugate base of a hyodeoxycholic acid 6-O-(beta-D-glucuronide).
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)NC(=O)C)O[C@@]5(C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)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)NC(=O)C)O)C(=O)[O-])O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is an anionic ganglioside obtained by deprotonation of the neuraminosyl carboxy groups of ganglioside GD1b(d18:1/C18:0); major species at pH 7.3. It is an anionic ganglioside and a beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer(2-). It is a conjugate base of a beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer(d18:1/18:0).
The molecule <smiles>CC1=C(C(=O)C(CC1)C(C)C)O</smiles> is a cyclic monoterpene ketone that is cyclohex-2-en-1-one substituted by a hydroxy group at position 2, a methyl group at position 3 and an isopropyl group at position 6. It has a role as a plant metabolite. It is a cyclic monoterpene ketone and an enol.
The molecule <smiles>OC(=O)CCC1CCCC1</smiles> is A monocarboxylic acid that is propionic acid in which one of the methyl hydrogens is substituted by a cyclopentyl group. It is also related to or classified as monocarboxylic acid.
The molecule <smiles>CCCCC/C=C\\C[C@@H](/C=C/C=C\\CCCCCCC(=O)[O-])OO</smiles> is a polyunsaturated fatty acid anion that is the conjugate base of 12(S)-HPE(8,10,14)TrE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from an all-cis-icosa-8,11,14-trienoate. It is a conjugate base of a 12(S)-HPE(8,10,14)TrE.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2OC(=O)[C@@]34CC[C@@]5(C(=CC[C@H]6[C@]5(CC[C@@H]7[C@@]6(C[C@@H]([C@@H]([C@@]7(C)C(=O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)C)C)[C@@H]3CC(CC4)(C)C)CO)C)OC(=O)/C=C\\C9=CC=C(C=C9)OC)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)O</smiles> is a triterpenoid saponin isolated from Polygala senega var latifolia and has been shown to exhibit hypoglycemic activity. It has a role as a hypoglycemic agent and a plant metabolite. It is a triterpenoid saponin, a pentacyclic triterpenoid, a cinnamate ester and a hydroxy monocarboxylic acid. It derives from a 4-methoxycinnamic acid. It derives from a hydride of an oleanane.
The molecule <smiles>C[C@H](CCNC1=NC=NC2=C1NC=N2)CO</smiles> is a 6-alkylaminopurine that is 7H-purin-6-amine where one of the hydrogens of the amino group is replaced by a 4-hydroxy-3-methylbutyl group. It is an intermediate in the zeatin biosynthesis. It has a role as a cytokinin and a plant metabolite.
The molecule <smiles>C1[C@@H]([C@H]([C@@H](O1)[C@@H](C(=O)[O-])O)O)O</smiles> is a carbohydrate acid anion that is the conjugate base of 3,6-anhydro-L-galactonic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a marine metabolite. It derives from a L-galactonate.
The molecule <smiles>S([C@@]1(NC(=O)[C@H](SC)NC1=O)CC2=CC=C(O)C=C2)C</smiles> is Fusaperazine A. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>[H][C@]1(O[C@](O)(C[C@H](O)[C@H]1NC(=O)CO)C([O-])=O)[C@H](O)[C@H](O)CO</smiles> is an N-glycoloylneuraminate that is conjugate base of N-glycoloyl-alpha-neuraminic acid arising from the deprotonation of the carboxy group. Major microspecies at pH 7.3. It is also related to or classified as N-glycoloylneuraminate .
The molecule <smiles>[C@@]1([C@@H](C)O)(O)C(O[C@H]2C(C(=CCN(CC2)C)COC([C@]([C@@H](C1)C)(C)O)=O)=O)=O</smiles> is A pyrrolizine alkaloid that is produced by a hybrid species of Jacobaea. It has the role of Jacobaea metabolite.    It is also related to or classified as enone . It is also related to or classified as triol, pyrrolizine alkaloid, tertiary amino compound, macrocyclic lactone, organic heterobicyclic compound.
The molecule <smiles>C(CCCCCCC/C=C\C=C\[C@H](CCCCC)O)(=O)O</smiles> is an HODE (hydroxyoctadecadienoic acid) in which the double bonds are at positions 9 and 11 (E and Z geometry, respectively) and the hydroxy group is at position 13 (with S-configuration). It has the role of antineoplastic agent. It has the role of mouse metabolite. It has the role of human xenobiotic metabolite. It is a conjugate acid of 13(S)-HODE(1-). It is also related to or classified as HODE.