mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>[H][C@@]1(CC[C@@]2(C)[C@]3([H])CC[C@@H](C(C)=C)[C@@]4(CCC(O)=O)C[C@@]34CC[C@]12C)[C@H](C)CC\C=C(\C)C(O)=O</smiles> is A tetracyclic triterpenoid that is 3,4-secocycloarta-4(28),24-(Z)-diene substituted by carboxy groups at positions 3 and 26. Isolated from Schisandra henryi and Schisandra propinqua, it exhibits cytotoxic and anti-HIV activities. It has the role of metabolite. It has the role of antineoplastic agent. It has the role of HIV-1 reverse transcriptase inhibitor. It is also related to or classified as tetracyclic triterpenoid, dicarboxylic acid.
The molecule <smiles>C1[C@@H](NC2=C(N1)N=C(NC2=O)N)CNC3=CC=C(C=C3)C(=O)[O-]</smiles> is a pteroate that is the conjugate base of (6S)-5,6,7,8-tetrahydropteroic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (6S)-5,6,7,8-tetrahydropteroic acid.
The molecule <smiles>O=C1C(=C(OC(=C1C)[C@H]2OC\C(\C2)=C/C(=C/C3=CC=C(NC(=O)C)C=C3)/C)OC)C</smiles> is N-acetylaureothamine. It is also related to or classified as anilide . It is also related to or classified as acetamides.
The molecule <smiles>[H][C@]12CC[C@]3([H])[C@@]4(C)CC[C@H](O)[C@@](C)(CO)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@]1(CC[C@@H](C(C)=C)[C@]21[H])C(O)=O</smiles> is 23-Hydroxybetulinic acid. It has the role of metabolite. It is also related to or classified as triterpenoid .
The molecule <smiles>CN1C[C@H]2[C@H](CC[C@H](O2)CCOC3=C(C=C(C=C3)C#N)C(=O)N(C[C@H](CC1=O)C4=CC=CC=C4)C)OC</smiles> is LSM-37933. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COC(=O)[C@]12Oc3cc(C)cc(O)c3C(=O)C1=CC=C[C@H]2O</smiles> is A member of the class xanthones which consists of a dihydroxanthone skeleton substituted by hydroxy groups at positions 4 and 8, a methyl group at position 6 and a methoxycarbonyl group at position 4a (the 4R,4aS stereoisomer). It is isolated from Emericella nidulans var lata and Penicillium and exhibits potent antitumour activity against both human and murine tumour cell lines. It has the role of antimicrobial agent. It has the role of antineoplastic agent. It has the role of Penicillium metabolite. It is also related to or classified as methyl ester . It is also related to or classified as phenols . It is also related to or classified as xanthones.
The molecule <smiles>C/C(=C\\C=C\\C=C(/C)\\C=C\\C=C(/C)\\C=C=C1[C@](C[C@H](CC1(C)C)O)(C)O)/C=C/C=C(\\C)/C=C/[C@]23[C@](O2)(C[C@H](CC3(C)C)O)C</smiles> is a neoxanthin in which all of the double bonds have trans geometry. It has a role as a biological pigment and a plant metabolite.
The molecule <smiles>N(=C=S)CCCC[S@](=O)C</smiles> is A sulforaphane in which the sulfinyl group has R configuration. Naturally occurring compound found in brocolli that acts as a potent inducer of phase II detoxification enzymes. It is also related to or classified as sulforaphane .
The molecule <smiles>[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)[C@@](O)(CO)[C@]3([H])CC[C@@]12C)C(O)=O</smiles> is 3beta,4beta,23-trihydroxy-24-nor-olean-12-en-28-oic acid. It has the role of metabolite. It is also related to or classified as hydroxy steroid.
The molecule <smiles>C1=C(NC=N1)CC(=O)C(=O)O</smiles> is an oxo carboxylic acid that is pyruvic acid in which one of the methyl hydrogens has been replaced by an imidazol-5-yl group. It is a member of imidazoles, an oxo carboxylic acid and a monocarboxylic acid. It derives from a pyruvic acid. It is a conjugate acid of a 3-(imidazol-5-yl)pyruvate.
The molecule <smiles>COC1=CC(=O)C=C\C\1=N/NC(=O)Cc1ccccc1</smiles> is A quinone imine that is 1,4-benzoquinone imine substituted by a methoxy group at position 3 and a (phenylacetyl)nitrilo group attached to the nitrogen atom. Isolated from the fermentation broth of Penicillium minioluteum, it exhibits neurotrophic effect of NGF. It has the role of nerve growth factor stimulator. It has the role of Penicillium metabolite. Its functional parent is 1,4-benzoquinone imine. It is also related to or classified as carbohydrazide . It is also related to or classified as hydrazone . It is also related to or classified as quinone imine.
The molecule <smiles>CCC(C)(C/C(=N\\OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O</smiles> is a hydroxy-alkylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose attached to a 3-hydroxy-3-methyl-N-(sulfooxy)pentanimidoyl group at the anomeric sulfur. It is a conjugate acid of a glucocleomin(1-).
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 acyl-CoA oxoanion that is the pentaanion of pimeloyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions. It has the role of Saccharomyces cerevisiae metabolite. It is also related to or classified as omega-carboxy-(fatty acyl)-CoA(5-) . It is also related to or classified as omega-carboxyacyl-CoA(5-) .
The molecule <smiles>[H][C@@]12CC(C)=CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)[C@@](C)(CO)[C@]3([H])CC[C@@]12C)C(O)=O</smiles> is 3beta,23-dihydroxy-30-nor-olean-12,20-dien-28-oic acid. It has the role of metabolite. It is also related to or classified as steroid .
The molecule <smiles>[H][C@@]12C[C@@H](C)\C=C/C(=O)[C@@](C)(O)[C@H](O)[C@@H](OC(=O)CC(C)C)[C@@]1([H])C(=C)C(=O)O2</smiles> is A germacranolide isolated from Neurolaena lobata and Austroeupatorium inulifolium and has been shown to exhibit antimalarial activity. It has the role of metabolite. It has the role of antimalarial. Its functional parent is isovaleric acid. It is also related to or classified as tertiary alpha-hydroxy ketone . It is also related to or classified as fatty acid ester . It is also related to or classified as enone . It is also related to or classified as germacranolide.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC/C=C(\\C)/C=C/C=C(\\C)/C=C/C1=C(CCCC1(C)C)C</smiles> is a fatty acid ester formed between oleic acid and all-trans-retinol. It derives from an all-trans-retinol and an oleic acid.
The molecule <smiles>[H][C@@]12O[C@]1([H])[C@]13OC(=O)[C@@]4(CCC(=C)C[C@@]14[H])CC[C@@]3(C)[C@]1(C)CC[C@@]3([H])[C@@](C)(O)[C@@H](O)CC[C@]3(C)[C@@]21[H]</smiles> is 23-Deoxypaeonenoide A, (rel)-. It has the role of metabolite. It is also related to or classified as gamma-lactone .
The molecule <smiles>[H][C@@]12C[C@@H](C)\C=C/C(=O)[C@@](C)(O)[C@H](OC(=O)CC(C)C)[C@@H](O)[C@@]1([H])C(=C)C(=O)O2</smiles> is A germacranolide isolated from Neurolaena lobata and Austroeupatorium inulifolium and has been shown to exhibit antimalarial activity. It has the role of metabolite. It has the role of antimalarial. Its functional parent is isovaleric acid. It is also related to or classified as tertiary alpha-hydroxy ketone . It is also related to or classified as fatty acid ester . It is also related to or classified as enone . It is also related to or classified as germacranolide.
The molecule <smiles>CC/C=C\\C/C=C\\C[C@@H](/C=C/CCCCCCC(=O)[O-])OO</smiles> is the monocarboxylic acid anion obtained by removal of a proton from the carboxylic acid group of (8E,10S,12Z,15Z)-10-hydroperoxyoctadeca-8,12,15-trienoic acid. It is a conjugate base of an (8E,10S,12Z,15Z)-10-hydroperoxyoctadeca-8,12,15-trienoic acid.
The molecule <smiles>COc1cc(O)c([C@@H](\C=C\C[C@@H](O)CCc2ccccc2)c2ccc(O)cc2)c(O)c1C(=O)\C=C\c1ccc(O)cc1</smiles> is Calyxin H. It has the role of metabolite. It is also related to or classified as diarylheptanoid.
The molecule <smiles>CCC(=O)N1[C@H]([C@H](C12CN(C2)C(=O)CN3CCOCC3)C4=CC=CC=C4)CO</smiles> is 1-[(2R,3R)-2-(hydroxymethyl)-6-[2-(4-morpholinyl)-1-oxoethyl]-3-phenyl-1,6-diazaspiro[3.3]heptan-1-yl]-1-propanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>[H][C@@]12C[C@@H](C)\C=C/C(=O)[C@@](C)(O)[C@H](OC(C)=O)[C@@H](OC(=O)CC(C)C)[C@@]1([H])C(=C)C(=O)O2</smiles> is A germacranolide isolated from Neurolaena lobata and Austroeupatorium inulifolium and has been shown to exhibit antimalarial activity. It has the role of metabolite. It has the role of antimalarial. Its functional parent is isovaleric acid. It is also related to or classified as tertiary alpha-hydroxy ketone . It is also related to or classified as fatty acid ester . It is also related to or classified as acetate ester . It is also related to or classified as enone . It is also related to or classified as germacranolide.
The molecule <smiles>C1=CC(=CC=C1CCN)OP(=O)(O)O</smiles> is an aryl phosphate that is tyramine in which the phenolic hydrogen at position 4 has been replaced by a phospho group. It derives from a tyramine.
The molecule <smiles>COc1cc(O)c([C@H](\C=C\C[C@@H](O)CCc2ccccc2)c2ccc(O)cc2)c(O)c1C(=O)\C=C\c1ccc(O)cc1</smiles> is epi-Calyxin H. It has the role of metabolite. It is also related to or classified as diarylheptanoid.
The molecule <smiles>[H][C@@]12C[C@@H](C)\C=C/C(=O)[C@@](C)(O)C[C@@H](OC(=O)CC(C)C)[C@@]1([H])C(=C)C(=O)O2</smiles> is A germacranolide isolated from Neurolaena lobata and Austroeupatorium inulifolium and has been shown to exhibit antimalarial activity. It has the role of metabolite. It has the role of antimalarial. Its functional parent is isovaleric acid. It is also related to or classified as tertiary alpha-hydroxy ketone . It is also related to or classified as fatty acid ester . It is also related to or classified as enone . It is also related to or classified as germacranolide.
The molecule <smiles>COC1=C(C=C2C3=C1C4=CC=CC=C4C=C3N(C2=O)OC)O</smiles> is an organic heterotetracyclic compound that is dibenzo[cd,f]indol-4(5H)-one carrying two methoxy substituents at positions 1 and 5 as well as a hydroxy substituent at position 2. It has a role as a plant metabolite, an antioxidant and an anti-inflammatory agent. It is an organic heterotetracyclic compound, an aromatic ether, a gamma-lactam, a phenol and an alkaloid.
The molecule <smiles>C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@H](C)CO</smiles> is N-[(2S,3R)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>COc1cc(O)c([C@H](\C=C\C[C@H](O)CCc2ccccc2)c2ccc(O)cc2)c(O)c1C(=O)\C=C\c1ccc(O)cc1</smiles> is ent-Calyxin H. It has the role of metabolite. It is also related to or classified as diarylheptanoid.
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C)[C@H](C)CCC(=O)C(C)(C)O</smiles> is 25-hydroxy-24-oxocalciol. It is also related to or classified as tertiary alpha-hydroxy ketone . It is also related to or classified as hydroxycalciol . It is also related to or classified as oxocalciol .
The molecule <smiles>[H][C@]1(O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)O[C@H]1[C@H](C)O[C@@]([H])(O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)O[C@H]2OC(C)(CC\C=C(\C)CCC=C(C)C)C=C)[C@H](O)[C@@H]1O</smiles> is A tetrasaccharide derivative of nerolidol isolated from Eriobotrya japonica, and has been shown to exhibit hypoglycemic activity. It has the role of metabolite. It has the role of hypoglycemic agent. Its functional parent is nerolidol. It is also related to or classified as farnesane sesquiterpenoid, tetrasaccharide derivative.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCC</smiles> is a wax ester obtained by the formal condensation of palmityl alcohol with stearic acid. It is a wax ester and an octadecanoate ester. It derives from a hexadecan-1-ol.
The molecule <smiles>COc1cc(O)c([C@@H](\C=C\C[C@@H](O)CCc2ccccc2)c2ccc(O)cc2)c(O)c1C(=O)\C=C\c1ccccc1</smiles> is Alpinnanin B. It has the role of metabolite. It is also related to or classified as diarylheptanoid.
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</smiles> is tetraanion of acryloyl-CoA arising from deprotonation of phosphate and diphosphate functions. It has the role of human metabolite. It is also related to or classified as acyl-CoA(4-) .
The molecule <smiles>[H][C@@]12[C@H](Oc3cc(O)cc(c13)[C@]([H])([C@H](c1ccc(O)cc1)c1c(O)cc(O)cc21)[C@@]1([H])[C@H](c2ccc(O)cc2)c2c(O)cc(O)cc2[C@]2([H])[C@H](Oc3cc(O)cc1c23)c1ccc(O)cc1)c1ccc(O)cc1</smiles> is A stilbenoid isolated from the stems of Kobresia nepalensis and has been shown to exhibit inhibitory activity against topoisomerase II. It has the role of metabolite. It has the role of EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor. It is also related to or classified as polyphenol, stilbenoid, cyclic ether, organic heterotetracyclic compound.
The molecule <smiles>C(CCCSSCCCCCCO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)C(=O)O)O)O)O)CCO[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)C(=O)O)O)O)O</smiles> is an oligosaccharide derivative consisting of two alpha-D-galacturonosyloxy monosaccharide units linked via a dithiodihexyl divalent group. One of a panel of synthetic oligosaccharide derivatives designed to reveal a critical role of the rare aminosugar 2-acetamido-4-amino-2,4-dideoxy-D-fucose (2-acetamido-4-amino-2,4,6-trideoxy-D-galactose; D-AAT) for serotype 1 immune recognition (PMID:29632881). It is an oligosaccharide derivative and an organic disulfide.
The molecule <smiles>COc1cc(O)c([C@H](\C=C\C[C@@H](O)CCc2ccccc2)c2ccc(O)cc2)c(O)c1C(=O)\C=C\c1ccccc1</smiles> is ent-Alpinnanin A. It has the role of metabolite. It is also related to or classified as diarylheptanoid.
The molecule <smiles>Oc1ccc(cc1)[C@H]1O[C@H]([C@@H]([C@@H]1c1cc(O)cc(O)c1)c1cc2[C@H]([C@@H](Oc2cc1O)c1ccc(O)cc1)c1cc2[C@H]([C@@H](Oc2cc1O)c1ccc(O)cc1)c1cc(O)cc(O)c1)c1ccc(O)cc1</smiles> is A stilbenoid isolated from the stems of Kobresia nepalensis and has been shown to exhibit inhibitory activity against topoisomerase II. It has the role of metabolite. It has the role of EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor. It is also related to or classified as polyphenol, stilbenoid, 1-benzofurans.
The molecule <smiles>CCCCC(CC)CCC(CC(C)C)OS(=O)(=O)[O-].[Na+]</smiles> is an organic sodium salt having tetradecyl sulfate as the counterion. Used in the treatment of small uncomplicated varicose veins of the lower extremities that show simple dilation with competent valves. It has a role as a detergent and a sclerotherapy agent. It contains a tetradecyl sulfate.
The molecule <smiles>COc1cc(O)c([C@H](\C=C\C[C@H](O)CCc2ccccc2)c2ccc(O)cc2)c(O)c1C(=O)\C=C\c1ccccc1</smiles> is ent-Alpinnanin B. It has the role of metabolite. It is also related to or classified as diarylheptanoid.
The molecule <smiles>C[C@H](C#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CCCCN3[C@H]2CO)C(=O)C4=CC5=C(C=C4)OCO5)O</smiles> is 1,3-benzodioxol-5-yl-[(8S,9R,10R)-9-[4-[(3R)-3-hydroxybut-1-ynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>S=C1NC(N)=C(F)C=N1</smiles> is 5-fluoro-2-thiocytosine. It is also related to or classified as organohalogen compound . It is also related to or classified as pyrimidines.
The molecule <smiles>Oc1ccc(cc1)[C@H]1O[C@@H]([C@@H]([C@@H]1c1cc(O)cc(O)c1)c1cc2[C@H]([C@@H](Oc2cc1O)c1ccc(O)cc1)c1cc(O)cc(O)c1)c1ccc(O)cc1</smiles> is A stilbenoid isolated from the stems of  Kobresia nepalensis and has been shown to exhibit inhibitory activity against topoisomerase II. It has the role of metabolite. It has the role of EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor. It is also related to or classified as polyphenol, stilbenoid, 1-benzofurans.
The molecule <smiles>COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@@H](C4=CC5=C(C=C24)OCO5)O</smiles> is an organic heterotetracyclic compound that is the 9- epimer of 4'-demethylpodophyllotoxin. It has a role as an antineoplastic agent. It is a furonaphthodioxole, an organic heterotetracyclic compound and a member of phenols.
The molecule <smiles>COc1cc(O)c([C@@H](\C=C\C[C@H](O)CCc2ccc(O)cc2)c2ccc(O)cc2)c(O)c1C(=O)\C=C\c1ccccc1</smiles> is 7-epi-Katsumain C. It has the role of metabolite. It is also related to or classified as diarylheptanoid.
The molecule <smiles>C[C@H]1C(=O)N(CC[C@H]2CC[C@H]([C@H](O2)COC3=C(C=C(C=C3)C#N)C(=O)N1C)OC)C</smiles> is LSM-37948. 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(OC(=O)/C=C/C2=CC=C(O)C=C2)C(O)[C@@H]1OC3=C(OC=4C(C3=O)=C(O)C=C(O)C4)C5=CC(O)=C(O)C=C5)COC(=O)/C=C/C6=CC=C(O)C=C6</smiles> is Quercetin 3-(3'',6''-di-p-coumarylglucoside). It is also related to or classified as glycoside . It is also related to or classified as flavonoid .
The molecule <smiles>Oc1cc(Cl)c(Cl)c(Cl)c1-n1cc(Cl)c(Cl)c1Cl</smiles> is A member of the class of trichlorophenols that is 3,4,5-trichlorophenol substituted by a 2,3,4-trichloro-1H-pyrrolyl moiety at position 2. It is isolated from the fermentation broth of Streptomyces and exbits broad-spectrum antibacterial activity against a panel of pathogens including variety of drug-susceptible and drug-resistant phenotypes. It has the role of metabolite. It has the role of antimicrobial agent. It has the role of antibacterial agent. It is also related to or classified as trichlorophenols, pyrroles.
The molecule <smiles>C(CCN)CC(C(=O)O)N</smiles> is a diamino acid that is caproic (hexanoic) acid bearing two amino substituents at positions 2 and 6. It has a role as a Daphnia magna metabolite. It is an alpha-amino acid, a diamino acid and a polar amino acid. It contains a 4-aminobutyl group. It derives from a hexanoic acid. It is a conjugate base of a lysinium(1+). It is a conjugate acid of a lysinate.
The molecule <smiles>COc1cc(O)c([C@H](\C=C\C[C@H](O)CCc2ccc(O)cc2)c2ccc(O)cc2)c(O)c1C(=O)\C=C\c1ccccc1</smiles> is Katsumain C. It has the role of metabolite. It is also related to or classified as diarylheptanoid.
The molecule <smiles>[H][C@]1([C@@H](CO)C(CO)=Cc2cc(OC)c(O)cc12)c1ccc(O)c(OC)c1</smiles> is A lignan that consists of 7,8-dihydronaphthalen-2-ol substituted by a 4-hydroxy-3-methoxyphenyl group at position 8, hydroxymethyl groups at positions 6 and 7 and a methoxy group at position 3 (the 7R,8S stereoisomer). Isolated from Vitex negundo, it exhibits inhibitory activity against lipoxygenase. It has the role of lipoxygenase inhibitor. 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>CCCCC/C=C\\C/C=C\\C/C=C\\CCCCCCC(=O)O</smiles> is an icosatrienoic acid having three cis double bonds at positions 8, 11 and 14. It has a role as a nutraceutical, a human metabolite and a fungal metabolite. It is a fatty acid 20:3 and a long-chain fatty acid. It is a conjugate acid of an all-cis-icosa-8,11,14-trienoate.
The molecule <smiles>O[C@@H](CCc1ccc(O)cc1)C[C@H](O)\C=C\c1ccccc1</smiles> is (3S,5S)-Alpinikatin. It has the role of metabolite. It is also related to or classified as diarylheptanoid.
The molecule <smiles>O(C1C(O)C(O)C(OC1OC2=C(OC=3C(C2=O)=C(O)C=C(OC4OC(C(O)C(O)C4O)C(O)=O)C3)C5=CC(O)=C(O)C=C5)CO)C6OC(C(O)C(O)C6O)CO</smiles> is Quercetin 7-glucuronoside 3-sophoroside. It is also related to or classified as glucosiduronic acid, flavonoids.
The molecule <smiles>CC(C)[C@]12CC[C@](C)(OO1)C1=C([C@H](C)CC1=O)[C@@H]2O</smiles> is A sesquiterpenoid that is 1,4,5,6,7,8-hexahydro-4,7-epidioxyazulen-3(2H)-one substituted by a hydroxy group at position 8, methyl groups at positions 1 and 4 and an isopropyl group at position 7 (the (1R,4R,7S,8S stereoisomer). Isolated from Nardostachys chinensis, it exhibits antimalarial activity. It has the role of metabolite. It has the role of antimalarial.   It is also related to or classified as secondary alcohol .  It is also related to or classified as enone . It is also related to or classified as organic peroxide, sesquiterpenoid, azulenes.
The molecule <smiles>C[C@@]12CCC[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)OC)OC2=O</smiles> is a gibberellin ester that is the methyl ester of gibberellin A20. It is a gibberellin ester, a lactone, a methyl ester, a tertiary alcohol and an organic heteropentacyclic compound. It derives from a gibberellin A20.
The molecule <smiles>CCNC[C@@H]1[C@H]([C@H](N1C(=O)CC2=CC=CC=N2)CO)C3=CC=CC=C3</smiles> is 1-[(2S,3R,4S)-2-(ethylaminomethyl)-4-(hydroxymethyl)-3-phenyl-1-azetidinyl]-2-(2-pyridinyl)ethanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>O[C@H](CCc1ccccc1)CC(=O)\C=C\c1ccc(O)cc1</smiles> is (-)-(R)-4''-Hydroxyyashabushiketol. It has the role of metabolite. It is also related to or classified as diarylheptanoid.
The molecule <smiles>CC(C)[C@@]12CC[C@@](C)(OO1)C1=C([C@H](C)CC1=O)[C@H]2O</smiles> is A sesquiterpenoid that is 1,4,5,6,7,8-hexahydro-4,7-epidioxyazulen-3(2H)-one substituted by a hydroxy group at position 8, methyl groups at positions 1 and 4 and an isopropyl group at position 7 (the (1R,4R,7R,8R stereoisomer). Isolated from Nardostachys chinensis, it exhibits antimalarial activity. It has the role of metabolite. It has the role of antimalarial.   It is also related to or classified as secondary alcohol .  It is also related to or classified as enone . It is also related to or classified as organic peroxide, sesquiterpenoid, azulenes.
The molecule <smiles>CC1=C(C2=C(C(=C1OC)C)O[C@@H](CC2=O)C3=CC=CC=C3)O</smiles> is a monohydroxyflavanone that is (2S)-flavanone substituted by a hydroxy group at position 5, a methoxy group at position 7 and methyl groups at positions 6 and 8. It has been isolated from the buds of Cleistocalyx operculatus. It has a role as a plant metabolite. It is a monohydroxyflavanone and a monomethoxyflavanone. It derives from a (2S)-flavanone.
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C=4C(=C(O)C(O)=C(OC(=O)C5=CC(O)=C(O)C(O)=C5)C4)C)C</smiles> is 2'-C-Methylmyricetin 3-rhamnoside 5'-gallate. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>[H][C@@]12O[C@]1(CO)[C@@H](O)[C@]1(O)C(=O)C(C)=C[C@@]1([H])[C@]13O[C@@]4(O[C@]([H])([C@]21[H])[C@@](O4)([C@H](OC(C)=O)[C@H]3C)C(C)=C)\C=C\C=C\CCCCC</smiles> is Yuanhuadine. It has the role of metabolite. It is also related to or classified as diterpenoid .
The molecule <smiles>C1COCCC1C(=O)N2[C@@H]([C@H](C23CN(C3)CC4=CC(=CC=C4)Cl)C5=CC=CC=C5)CO</smiles> is [(2S,3R)-6-[(3-chlorophenyl)methyl]-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-1-yl]-(4-oxanyl)methanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)CCC(=O)C(C)(C)O</smiles> is (1S)-1,25-dihydroxy-24-oxocalciol. It has the role of human metabolite. It is also related to or classified as tertiary alpha-hydroxy ketone . It is also related to or classified as hydroxycalciol . It is also related to or classified as oxocalciol .
The molecule <smiles>[H][C@@]12CCC(=C)[C@@H](Cc3c(OC)oc(C)c(C)c3=O)[C@@]1(C)CC[C@H](OC(C)=O)[C@@]2(C)CCC=C(C)C</smiles> is A pyranone diterpenoid isolated from Nalanthamala and Chaunopycnis alba and has been shown to be a blocker of the voltage-gated potassium channel Kv1.3. It has the role of metabolite. It has the role of potassium channel blocker.  It is also related to or classified as ketene acetal . It is also related to or classified as diterpenoid .  It is also related to or classified as acetate ester . It is also related to or classified as enol ether . It is also related to or classified as 4-pyranones, ortho-fused bicyclic hydrocarbon.
The molecule <smiles>C1=C(C(=C(C2=C1C(=O)C3=C(C2=O)C(=CC(=C3O)O)O)O)O)CO</smiles> is an anthraquinone pigment obtained from the mould Aspergillus nidulans. It has a role as a metabolite and a biological pigment.