mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>S(OC[C@H]1OC(OC[C@H]2O[C@H](O)[C@H](NC(=O)C)[C@@H](OC3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO)[C@H]2O)[C@H](NC(=O)C)[C@@H](O)[C@@H]1O)(O)(=O)=O</smiles> is [(2R,3S,4R,5R)-5-Acetamido-6-[[(2R,3R,4R,5R,6S)-5-acetamido-3,6-dihydroxy-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3,4-dihydroxyoxan-2-yl]methyl hydrogen sulfate. It is also related to or classified as carbohydrates and carbohydrate derivatives.
The molecule <smiles>O([C@@H]1[C@H](O)[C@@H](O)[C@H](O[C@@H]1CO)O)[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO</smiles> is A beta-D-Glcp-(1->4)-D-Galp in which the carbon bearing the anomeric hydroxy group has alpha configuration. It is also related to or classified as beta-D-Glcp-(1->4)-D-Galp .
The molecule <smiles>[H][C@@]12CCC3=CC(=O)CCC3=C1[C@H](C[C@@]1(C)[C@@]2([H])CC[C@]1(OC(C)=O)C(C)=O)c1ccc(cc1)N(C)C</smiles> is A 20-oxo steroid obtained by acetylation of the 17-hydroxy group of (11beta,17alpha)-17-acetyl-11-[4-(dimethylamino)phenyl]-3-oxoestra-4,9-dien-17-ol (ulipristal). A selective progesterone receptor modulator, which is employed as an emergency  contraceptive. It has the role of contraceptive drug. It has the role of progestin. It has the role of progesterone receptor modulator. Its functional parent is estradiol.  It is also related to or classified as acetate ester .  It is also related to or classified as 3-oxo-Delta(4) steroid . It is also related to or classified as 20-oxo steroid, steroid ester, tertiary amino compound.
The molecule <smiles>Oc1cc(O)c2c(c1)occ(-c1ccc3OCOc3c1)c2=O</smiles> is A member of the class of 7-hydroxyisoflavones that is pseudobaptigenin  substituted by hydroxy group at position 5. Its functional parent is pseudobaptigenin. It is a conjugate acid of 5-hydroxypseudobaptigenin(1-).  It is also related to or classified as 7-hydroxyisoflavones . It is also related to or classified as benzodioxoles.
The molecule <smiles>[H][C@]12C[C@H](OC(=O)c3ccccc3)[C@]3(COC(C)=O)[C@@H](OC(C)=O)[C@H](C[C@@H](C)[C@@]3(OC1(C)C)[C@@H]2OC(=O)c1ccccc1)OC(=O)c1ccccc1</smiles> is A dihydroagarofuran  sesquiterpenoid that is the 15-acetoxy derivative of orbiculin G. It is isolated from Microtropis japonica and exhibits antitubercular activity. It has the role of metabolite. It has the role of antitubercular agent. Its functional parent is orbiculin G. It is also related to or classified as organic heterotricyclic compound, bridged compound, benzoate ester, cyclic ether, dihydroagarofuran sesquiterpenoid.
The molecule <smiles>C/C(=C\\C=C\\C1=[N+](C2=C(C1(C)C)C=C(C=C2)S(=O)(=O)[O-])CCS(=O)(=O)[O-])/C=C/C=C/3\\C(C4=C(N3CCS(=O)(=O)[O-])C=CC(=C4)S(=O)(=O)[O-])(C)C.[Na+].[Na+].[Na+]</smiles> is an organic sodium salt which is the trisodium salt of tetrasulfocyanine acid. It is an in vivo near-IR fluorescent probe for tumour imaging. It has a role as a fluorescent probe. It contains a tetrasulfocyanine(3-).
The molecule <smiles>C1CCC(CC1)C2=CC3=C(C=C2)N4CCN[C@H]5C4=C3CCC5</smiles> is an 8-cyclohexyl-2,3,3a,4,5,6-hexahydropyrazino[3,2,1-jk]carbazole that is the (R)-enantiomer of tetrindole. It is a conjugate base of a (R)-tetrindole(1+). It is an enantiomer of a (S)-tetrindole.
The molecule <smiles>CC[C@H]1CN2CCc3c(O)c(OC)c(OC)cc3[C@@H]2C[C@@H]1CCO</smiles> is A pyridoisoquinoline that is 1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinoline which is substituted at positions 2, 3, and 8 by 2-hydroxyethyl, ethyl, and hydroxy groups, respectively, and by methoxy groups at positions 9 and 10 (the 2R,3R,11bS stereoisomer). It is a benzo[a]quinolizidine alkaloid isolated from the Indian medicinal plant Alangium lamarckii. It has the role of plant metabolite. It is also related to or classified as primary alcohol .   It is also related to or classified as phenols . It is also related to or classified as isoquinoline alkaloid, isoquinolines, aromatic ether, tertiary amino compound, pyridoisoquinoline.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)CC3=CC=NC=C3</smiles> is 1-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-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(=O)c1cnc2C(=C3CCN(C)CC3)c3ccccc3CCn12</smiles> is an imidazobenzazepine that is 6,11-dihydro-5H-imidazo[2,1-b][3]benzazepine substituted at position 3 by a formyl group and at position 11 by a 1-methylpiperidin-4-ylidene group. An antihistamine used for treatment of allergic conjunctivitis. It has the role of H1-receptor antagonist. It has the role of anti-allergic agent. It is also related to or classified as aldehyde . It is also related to or classified as piperidines, tertiary amino compound, imidazobenzazepine.
The molecule <smiles>Nc1c(cc(Nc2ccc(c(Nc3nc(Cl)nc(Nc4cccc(c4)S(O)(=O)=O)n3)c2)S(O)(=O)=O)c2C(=O)c3ccccc3C(=O)c12)S(O)(=O)=O</smiles> is anthraquinone carrying amino, sulfo and [3-({4-chloro-6-[(3-sulfophenyl)amino]-1,3,5-triazin-2-yl}amino)-4-sulfophenyl]amino substituents at positions 1, 2 and 4 respectively. It has the role of dye. It is a conjugate acid of Reactive Blue 5(3-). It is also related to or classified as anthraquinone.
The molecule <smiles>[H][C@]12OC(=O)C(=C)[C@]1([H])[C@H](C[C@@](C)(O)[C@]1([H])C=C[C@@](C)(O)[C@]21[H])OC(C)=O</smiles> is A sesquiterpene lactone and an organic heterotricyclic compound that is 2,3,3a,4,5,6,6a,9,9a,9b-decahydroazuleno[4,5-b]furan substituted by an acetoxy group at position 4, hydroxy groups at positions 6 and 9, methyl groups at positions 6 and 9, a methylidene group at position 3 and an oxo group at position 2. It is a guaianolide isolated from Chrysanthemum boreale and has been shown to exhibit cytotoxic activity against human cancer cell lines. It has the role of metabolite. It has the role of antineoplastic agent. It is also related to or classified as tertiary alcohol .  It is also related to or classified as gamma-lactone .  It is also related to or classified as acetate ester . It is also related to or classified as organic heterotricyclic compound, sesquiterpene lactone.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)CC(=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 3-oxo-fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (7Z,10Z,13Z,16Z,19Z)-3-oxodocosapentaenoyl-CoA. It is a conjugate base of a (7Z,10Z,13Z,16Z,19Z)-3-oxodocosapentaenoyl-CoA.
The molecule <smiles>[2H]C(Cl)(Cl)Cl</smiles> is a deuterated compound that is is an isotopologue of chloroform in which the hydrogen atom is replaced with a deuterium. Commonly used as a solvent in proton MNR spectroscopy. It has a role as a non-polar solvent. It is a deuterated compound and a member of chloromethanes.
The molecule <smiles>C1=CC(=CC(=C1O[C@H]2CC[NH2+]C2)C3=CC(=C(C=C3)F)F)C(=O)NC4=CC=C(C(=C4)C5=CC=C(C=C5)F)O[C@H]6CC[NH2+]C6.[Cl-].[Cl-]</smiles> is the hydrochloride salt of 3',4'-difluoro-N-{4'-fluoro-6-[(3S)-pyrrolidin-3-yloxy][biphenyl]-3-yl}-6-[(3S)-pyrrolidin-3-yloxy][biphenyl]-3-carboxamide. It is a beta-catenin/BCL9 protein-protein interaction inhibitor (Ki = 2.1 muM). It has the role of antineoplastic agent. It has the role of Wnt signalling inhibitor. It is also related to or classified as hydrochloride.
The molecule <smiles>COCC#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)C4CCCCC4</smiles> is (6R,7R,8S)-4-[cyclohexyl(oxo)methyl]-8-(hydroxymethyl)-7-[4-(3-methoxyprop-1-ynyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CCCCC([O-])=O</smiles> is A short-chain fatty acid anion that is the conjugate base of valeric acid; present in ester form as component of many steroid-based pharmaceuticals. It has the role of plant metabolite. It is also related to or classified as short-chain fatty acid anion . It is also related to or classified as straight-chain saturated fatty acid anion.
The molecule <smiles>[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)[C@H](O)C[C@@H](C2)O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](OC)[C@H]1O</smiles> is A cardenolide glycoside that is the 3-(6-deoxy-3-O-methyl-alpha-L-taloside) of 1beta,3beta,14-trihydroxy-5beta-card-20(22)-enolide. It is also related to or classified as cardenolide glycoside.
The molecule <smiles>OC[C@H]1OC(O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@@H]1O</smiles> is A linear mannopentaose composed of five D-mannose units, connected in sequence by one alpha-(1->3) and three alpha-(1->2) linkages. It is also related to or classified as mannopentaose.
The molecule <smiles>[H][C@]1(CC(N)=O)NC(=O)[C@]([H])(NC1=O)C(C)CC</smiles> is A member of the class of 2,5-diketopiperazines that is 2,5-diketopiperazine substituted by an (aminocarbonyl)methyl group at position 3 and an isobutyl group at position 6. It is isolated from the fungus Cordyceps sinensis and exhibits significant cytotoxicity against L-929, A375 and HeLa cell lines. It has the role of metabolite. It has the role of antineoplastic agent. It is also related to or classified as 2,5-diketopiperazines .
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C(=CC(=C1)C(=O)O)OC)[O-])/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a 3-methoxy-4-hydroxy-5-all-trans-polyprenylbenzoate in which the polyprenyl chain contains 9 prenyl units; major species at pH 7.3. It is a conjugate base of a 3-nonaprenyl-4-hydroxy-5-methoxybenzoic acid.
The molecule <smiles>CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C[C@H](O2)C3=CC=C(C=C3)OC)C</smiles> is a dihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5 and 7, a methoxy group at position 4' and a prenyl group at position 8. It has been isolated from Macaranga bicolor. It has a role as a plant metabolite. It is a dihydroxyflavanone, a monomethoxyflavanone and a member of 4'-methoxyflavanones. It derives from a (2S)-flavanone.
The molecule <smiles>O([C@H]1[C@H](O)[C@@H](NC(=O)C)C(O[C@@H]1CO)O)[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO[C@@H]3O[C@H]([C@@H](O)[C@@H](O)[C@@H]3O)C</smiles> is an amino trisaccharide consisting of alpha-L-fucopyranose, beta-D-galactopyranose and 2-acetamido-2-deoxy-D-glucopyranose residues joined in sequence by (1->6) and (1->4) glycosidic bonds. It is also related to or classified as amino sugar.
The molecule <smiles>CC(=O)SCCN</smiles> is S-acetylcysteamine. Its functional parent is cysteamine. It is also related to or classified as thioester .
The molecule <smiles>O1[C@@H]([C@H](OS(O)(=O)=O)[C@H](O[C@@H]2OC(=C(O)[C@H](O)[C@H]2O)C(O)=O)[C@@H](NC(=O)C)[C@@H]1O)CO</smiles> is A Delta(4)-beta-D-GlcpA-(1->3)-D-GalpNAc4S in which the the carbon bearing the anomeric hydroxy group has beta- configuration. Its functional parent is 4,5-dehydro-D-glucuronic acid. Its functional parent is N-acetyl-beta-D-galactosamine 6-sulfate. It is also related to or classified as Delta(4)-beta-D-GlcpA-(1->3)-D-GalpNAc4S .
The molecule <smiles>CC(C)CCCCCCCCC\C=C\[C@@H](O)[C@@H]([NH3+])COP([O-])(=O)OCC[N+](C)(C)C</smiles> is an organic cation that is the conjugate acid of 15-methylhexadecasphing-4-enine-1-phosphocholine, obtained by protonation of the primary amino function; major species at pH 7.3. It is a conjugate acid of 15-methylhexadecasphing-4-enine-1-phosphocholine. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>NNC(=O)NN</smiles> is A carbohydrazide obtained by formal condensation between hydrazinecarboxylic acid and hydrazine. Its functional parent is hydrazine. Its functional parent is carbazic acid. It is also related to or classified as carbohydrazide . It is also related to or classified as one-carbon compound.
The molecule <smiles>COc1ccc(cc1)-c1cc(=O)c2c(O)cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc2o1</smiles> is A glycosyloxyflavone that is the 7-O-beta-D-galactopyranosyl derivative of acacetin. It is isolated from the flowering heads of Chrysanthemum morifolium and has been found to possess potent anti-HIV activity. It has the role of metabolite. It has the role of anti-HIV agent. Its functional parent is 5,7-dihydroxy-4'-methoxyflavone. It is also related to or classified as monomethoxyflavone . It is also related to or classified as beta-D-galactoside .  It is also related to or classified as glycosyloxyflavone . It is also related to or classified as monohydroxyflavone.
The molecule <smiles>C[C@@]12CCC[C@@]([C@H]1[C@@H]([C@]34[C@H]2CC[C@](C3)(C(=C)C4)O)C(=O)O)(C)C(=O)O</smiles> is a C20-gibberellin, initially identified in Vicia faba, that is gibberellin A12 in which a hydroxy substituent is present at the 7alpha- position. It has a role as a plant metabolite. It is a C20-gibberellin and a dicarboxylic acid. It is a conjugate acid of a gibberellin A53(2-).
The molecule <smiles>CC[C@H](CC(=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)O</smiles> is a short-chain (3R)-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R)-hydroxypentanoyl-CoA; major species at pH 7.3. It is a conjugate base of a (R)-3-hydroxypentanoyl-CoA.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCCCCCCC)CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H]1NC(C)=O</smiles> is an artificial glycosphingolipid composed of the ceramide mimetic C12L (CHEBI:190285) bound to a Lewis(x) [beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-D-GlcNAc] oligosaccharide via a beta-linkage. It has the role of epitope. Its functional parent is N-(1-hydroxydodecan-2-yl)tetracosanamide. Its functional parent is alpha-L-Fucp-(1->3)-[beta-D-Galp-(1->4)]-beta-D-GlcpNAc. It is also related to or classified as artificial glycosphingolipid.
The molecule <smiles>[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])([C@H](C[C@]34O)OC(C)=O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1</smiles> is A cardenolide glycoside that is the 16-acetate of gitoxin. Its functional parent is gitoxin.  It is also related to or classified as acetate ester . It is also related to or classified as cardenolide glycoside.
The molecule <smiles>C[C@@H]1C[C@H](O)C=C(C)[C@]11CC[C@H](C1)C(C)=C</smiles> is A spiro compound that is spiro[4.5]dec-6-ene which is substituted at positions 2, 6, 8, and 10 by isopropenyl, methyl, hydroxy, and methyl groups, respectively (the (2R,5S,8S,10R)-diastereoisomer).   It is also related to or classified as secondary alcohol . It is also related to or classified as sesquiterpenoid, spiro compound.
The molecule <smiles>COc1cc(\C=C\C(=O)c2ccc(O)cc2O)cc(CC=C(C)C)c1O</smiles> is A chalcone having hydroxy substituents at positions 4, 2' and 4', a methoxy substituent at position 3 and a 3-methylbut-2-en-1-yl group at position 5. It is isolated from the stems of Erythrina abyssinica and displays moderate cytotoxic effect against human colorectal cancer cell line. It has the role of metabolite. It has the role of antineoplastic agent. It is also related to or classified as chalcones . It is also related to or classified as resorcinols, aromatic ether.
The molecule <smiles>CCC1=C(C(=O)O[C@H](C1)[C@@](C)([C@H]2CC[C@@]3([C@@]2(C(=O)C[C@H]4C3=CC(=O)[C@H]5[C@@]4(C[C@@H]([C@@H](C5)O)O)C)C)O)O)C</smiles> is a steroid lactone, a 20-hydroxy steroid, a 2beta-hydroxy steroid, a 3beta-hydroxy steroid, a 14alpha-hydroxy steroid, a 6-oxo steroid, a 12-oxo steroid and a phytoecdysteroid.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)CO)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O</smiles> is an amino trisaccharide consisting of two D-galactose residues, linked alpha(1->3), and an N-acetyl-D-glucosamine residue, linked beta(1->3), at the reducing end. It is an amino trisaccharide and a glucosamine oligosaccharide.
The molecule <smiles>N[C@@H](CSCC(O)=O)C(O)=O</smiles> is an L-cysteine thioether that is L-cysteine in which the hydrogen of the thiol group has been replaced by a carboxymethyl group. It has the role of mucolytic. It is a conjugate acid of S-carboxylatomethyl-L-cysteine(1-). It is also related to or classified as L-cysteine thioether, non-proteinogenic L-alpha-amino acid.
The molecule <smiles>[H][C@@]12[C@H](OC(=O)[C@@](O)(CCCC(C)(C)O)CC(=O)OC)C(OC)=C[C@@]11CCCN1CCc1cc3OCOc3cc21</smiles> is A cephalotaxine-derived alkaloid ester obtained from Cephalotaxus harringtonia; used for the treatment of chronic or accelerated phase chronic myeloid leukaemia. It has the role of anticoronaviral agent. It has the role of antineoplastic agent. It has the role of protein synthesis inhibitor. It has the role of apoptosis inducer. Its functional parent is cephalotaxine. It is also related to or classified as tertiary alcohol .   It is also related to or classified as enol ether . It is also related to or classified as organic heteropentacyclic compound, alkaloid ester.
The molecule <smiles>OC[C@H]1OC(O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@@H]1O</smiles> is A linear mannotriose consisting of three D-mannose units joined by alpha-(1->3)- and alpha-(1->2)-linkages. It is also related to or classified as mannotriose.
The molecule <smiles>CC1(C)Oc2c(O)cc(\C=C\C(=O)c3ccc(O)cc3O)cc2C(O)C1O</smiles> is A chromenol that is 2,2-dimethyl-3,4-dihydro-2H-chromene-3,4,8-triol substituted by a 3-(2,4-dihydroxyphenyl)-3-oxoprop-1-en-1-yl moiety at position 6 (the E-isomer). It is isolated from the stems of Erythrina abyssinica and displays moderate cytotoxic effect against human colorectal cancer cell line. It has the role of metabolite. It has the role of antineoplastic agent. It is also related to or classified as chalcones . It is also related to or classified as resorcinols, chromenol.
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)CC(=C)C(=O)O)O</smiles> is the S-itaconyl derivative of coenzyme A. It has a role as a mouse metabolite. It is a 3-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from a coenzyme A. It is a conjugate acid of an itaconyl-CoA(5-).
The molecule <smiles>CC(=O)O[C@@H]1C[C@@H]2[C@](C=CC(=O)C2(C)C)([C@@H]3[C@@]1(C4=CC[C@H]([C@@]4(CC3)C)[C@@H]5CC(=O)OC5)C)C</smiles> is a limonoid that is 20,21,22,23-tetrahydroazadirone substituted by an additional oxo group at position 23. It has been isolated from Azadirachta indica. It has a role as a metabolite and a plant metabolite. It is an acetate ester, a cyclic terpene ketone, a limonoid, a tetracyclic triterpenoid and a butan-4-olide. It derives from an azadirone.
The molecule <smiles>O([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1OC2=CC=C(C=C2)/C=C/C(=O)C3=C(O)C=C(O)C=C3)CO)[C@@H]4OC[C@@](O)([C@H]4O)COC(=O)/C=C/C5=CC(OC)=C(O)C=C5</smiles> is Licorice glycoside A. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(O)=O</smiles> is an organic sulfide that is the S-adenosyl derivative of L-homocysteine. It has the role of cofactor. It has the role of epitope. It has the role of EC 2.1.1.79 (cyclopropane-fatty-acyl-phospholipid synthase) inhibitor. It has the role of EC 2.1.1.72 [site-specific DNA-methyltransferase (adenine-specific)] inhibitor. It has the role of fundamental metabolite. It is a conjugate acid of S-adenosyl-L-homocysteinate.  It is also related to or classified as organic sulfide . It is also related to or classified as homocysteine derivative, adenosines, homocysteines.
The molecule <smiles>O.O.O.O=c1c(cc(cn1-c1ccccc1)-c1ccccn1)-c1ccccc1C#N.O=c1c(cc(cn1-c1ccccc1)-c1ccccn1)-c1ccccc1C#N.O=c1c(cc(cn1-c1ccccc1)-c1ccccn1)-c1ccccc1C#N.O=c1c(cc(cn1-c1ccccc1)-c1ccccn1)-c1ccccc1C#N</smiles> is A hydrate obtained by combining four molecules of perampanel with three molecules of water. Used as an adjunctive therapy for the treatment of partial-onset seizures in patients with epilepsy. It has the role of anticonvulsant. It has the role of AMPA receptor antagonist. It is also related to or classified as hydrate.
The molecule <smiles>C\C1=C/CC\C(C)=C\C[C@@H](CC1)C(=C)C(O)=O</smiles> is A germacrane sesquiterpenoid derived from germacrane by dehydrogenation between the 1-10, 4-5, and 11-13 positions, and by oxidation of the methyl group at position 12 to the corresponding carboxylic acid. It is a conjugate acid of germacra-1(10),4,11(13)-trien-12-oate. It is also related to or classified as monocarboxylic acid, germacrane sesquiterpenoid.
The molecule <smiles>CC1(C)Oc2c(O)cc(\C=C\C(=O)c3ccc(O)cc3O)cc2C=C1</smiles> is A chromenol that is 2,2-dimethyl-2H-chromen-8-ol substituted by a 3-(2,4-dihydroxyphenyl)-3-oxoprop-1-en-1-yl group at position 6 (the E-isomer). It is isolated from the stems of Erythrina abyssinica and displays moderate cytotoxic effect against human colorectal cancer cell line. It has the role of metabolite. It has the role of antineoplastic agent. It is also related to or classified as chalcones . It is also related to or classified as resorcinols, chromenol.
The molecule <smiles>COC1=C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)[O-])O</smiles> is the conjugate base of 3',4',5,7-tetrahydroxy-3-methoxyflavone arising from selective deprotonation of the 7-hydroxy group; major species at pH 7.3. It is a conjugate base of a 3',4',5,7-tetrahydroxy-3-methoxyflavone.
The molecule <smiles>CC(C)[C@@H](C(=O)[O-])N(O)O</smiles> is an N,N-dihydroxy-alpha-amino-acid anion resulting from removal of a proton from the carboxylic acid group of N,N-dihydroxy-L-valine. It is a N,N-dihydroxy-alpha-amino-acid anion and a monocarboxylic acid anion. It is a conjugate base of a N,N-dihydroxy-L-valine.
The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](OC[C@H](CCCCCCCCCC)NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is an artificial glycosphingolipid composed of the ceramide mimetic C12L (CHEBI:190285) bound to a 6'-sialyl LacNAc [alpha-Neu5Ac-(2->6)-beta-D-Gal-(1->4)-D-GlcNAc] oligosaccharide via a beta-linkage. It has the role of epitope. Its functional parent is N-acetyllactosamine. Its functional parent is N-(1-hydroxydodecan-2-yl)tetracosanamide. It is also related to or classified as artificial glycosphingolipid.
The molecule <smiles>[H]C(=O)[C@@H](N)CCC(O)=O</smiles> is A 5-oxo monocarboxylic acid that is 5-oxopentanoic acid substituted by an amino group at position 4 (the 4S-stereoisomer). It has the role of Escherichia coli metabolite. Its functional parent is valeric acid. It is a conjugate acid of (S)-4-amino-5-oxopentanoate. It is also related to or classified as glutamic semialdehyde, gamma-amino acid, 5-oxo monocarboxylic acid.
The molecule <smiles>O=c1c(cc(cn1-c1ccccc1)-c1ccccn1)-c1ccccc1C#N</smiles> is A member of the class of bipyridines that is 2,3'-bipyridin-6'-one substituted at positions 1' and 5' by phenyl and 2-cyanophenyl groups respectively. Used as an adjunctive therapy for the treatment of partial-onset seizures in patients with epilepsy. It has the role of anticonvulsant. It has the role of AMPA receptor antagonist. Its functional parent is benzonitrile. It is also related to or classified as nitrile . It is also related to or classified as pyridone, bipyridines.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(O)C(O)=O</smiles> is A very long-chain hydroxy fatty acid composed of lignoceric acid having a 2-hydroxy substituent. Its functional parent is tetracosanoic acid. It is a conjugate acid of 2-hydroxytetracosanoate. It is also related to or classified as 2-hydroxy fatty acid . It is also related to or classified as very long-chain fatty acid . It is also related to or classified as straight-chain fatty acid.