mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC[C@]1(C[C@@H](C2=C(C1)C(=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4O)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)N)O</smiles> is a cytotoxic anthracycline antibiotic that is produced by Streptomyces peucetius var. carminatus (a biochemical mutant of Streptomyces peucetius var. caesius), and is active against P-388 murine leukemia. It has a role as an antineoplastic agent and a bacterial metabolite. It is an anthracycline antibiotic, an aminoglycoside antibiotic, a member of p-quinones, a member of tetracenequinones and a tertiary alcohol. It is a conjugate base of a 13-deoxycarminomycin(1+). It derives from a hydride of a tetracene.
The molecule <smiles>C1=CC=C2C(=C1)C(=CC(=C2[O-])C(=O)O)O</smiles> is a hydroxy monocarboxylic acid anion that is the conjugate base of 1,4-dihydroxy-2-naphthoic acid. It has a role as an Escherichia coli metabolite. It derives from a 2-naphthoate. It is a conjugate base of a 1,4-dihydroxy-2-naphthoic acid.
The molecule <smiles>C1=CC(=CC=C1C[C@@H]([C@H](C2=CC=C(C=C2)C#N)N3C=NC=N3)O)F</smiles> is a triazole that is benzonitrile substituted by a (1S,2S)-3-(4-fluorophenyl)-2-hydroxy-1-(1,2,4-triazol-1-yl)propyl group at position 4. It is an organofluorine compound, a member of triazoles and a secondary alcohol. It derives from a benzonitrile.
The molecule <smiles>C(CN)C#N</smiles> is an aminopropionitrile carrying an amino group at the beta-position. It has a role as a plant metabolite, an antineoplastic agent, an antirheumatic drug and a collagen cross-linking inhibitor. It is a conjugate base of a beta-ammoniopropionitrile.
The molecule <smiles>COC(=O)[C@@H](N)CCC(O)=O</smiles> is A L-glutamyl ester that is the  alpha-methyl ester derivative of L-glutamic acid.  It is also related to or classified as methyl ester . It is also related to or classified as L-glutamyl ester, dicarboxylic acid monoester.
The molecule <smiles>C1C(=O)NC(=O)N1N=CC2=CC=C(O2)C3=CC=C(C=C3)[N+](=O)[O-]</smiles> is the hydrazone resulting from the formal condensation of 5-(4-nitrophenyl)furfural with 1-aminohydantoin. A ryanodine receptor antagonist used for the relief of chronic severe spasticity and malignant hyperthermia. It has a role as a muscle relaxant, a ryanodine receptor antagonist and a neuroprotective agent. It is an imidazolidine-2,4-dione and a hydrazone. It is a conjugate acid of a dantrolene(1-).
The molecule <smiles>CCCC1=CC(=CC(=C1)O)O</smiles> is a 5-alkylresorcinol in which the alkyl group is specified as propyl. It has a role as a semiochemical, a fungal metabolite, a lichen metabolite and an animal metabolite.
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=CC=C(C=C3)C(F)(F)F)[C@H](C)CO</smiles> is (8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[O-][Se](=O)[O-].[Na+].[Na+]</smiles> is an inorganic sodium salt composed of sodium and selenite ions in a 2:1 ratio. It has a role as a nutraceutical. It is a selenite salt and an inorganic sodium salt.
The molecule <smiles>C([C@@H](C=O)O)S(=O)(=O)[O-]</smiles> is a 3-sulfolactaldehyde(1-) in which the stereocentre at position 3 has R-configuration. It is a conjugate base of a D-3-sulfolactaldehyde. It is an enantiomer of a L-3-sulfolactaldehyde(1-).
The molecule <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OC(C4=CC=CC=C4)=O)O)[C@@H](O)[C@H]3O</smiles> is A purine ribonucleoside 5'-monophosphate that is adenosine 5'-monophosphate in which one of the hydroxy groups of the phosphate has been condensed with the carboxylic acid group of benzoic acid. Its functional parent is adenosine 5'-monophosphate. It is a conjugate acid of benzoyl-AMP(1-). It is also related to or classified as benzoate ester, purine ribonucleoside 5'-monophosphate.
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)S(=O)(=O)C3=CC=CC(=C3)C)N=N2)[C@@H](C)CO</smiles> is N-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N,3-dimethylbenzenesulfonamide. 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=C(C)C)[C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C</smiles> is a tetracyclic triterpenoid that is lanosta-8,24-diene substituted by a beta-hydroxy group at the 3beta position. It is the compound from which all steroids are derived. It has a role as a bacterial metabolite, a plant metabolite, a human metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is a 3beta-sterol, a tetracyclic triterpenoid and a 14alpha-methyl steroid. It derives from a hydride of a lanostane.
The molecule <smiles>CC(=CCC1=C(C2=C(C=C1O)OC(=C2)C3=C(C=C(C=C3)O)O)OC)C</smiles> is a member of the class of 1-benzofurans which consists of 1-benzofuran substituted by a hydroxy group at position 6, a methoxy group at position 4, a prenyl group at position 5 and a 2,4-dihydroxyphenyl group at position 2. It has been isolated from Glycyrrhiza uralensis. It has a role as a plant metabolite, an antibacterial agent, an EC 1.4.3.4 (monoamine oxidase) inhibitor and an apoptosis inducer. It is a member of 1-benzofurans, a member of resorcinols and an aromatic ether. It derives from a hydride of a 1-benzofuran.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)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[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)NC(=O)C)O</smiles> is a high-mannose oligosaccharide that is beta-D-mannopyranose in which the hydrogens of hydroxy groups are replaced by a 3-O-alpha-D-mannopyranosyl-alpha-D-mannopyranosyl group at position 6, a alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl group at position 3, and a chitobiose group at position 1. It is an amino octasaccharide and a high-mannose oligosaccharide. It derives from an alpha-D-Manp-(1->6)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-alpha-D-GlcpNAc.
The molecule <smiles>[I-]</smiles> is iodide. It has the role of human metabolite. It is also related to or classified as halide anion . It is also related to or classified as monoatomic iodine.
The molecule <smiles>CC[C@]1(CC[C@@H](O1)[C@@]2(CC[C@@]3(O2)C[C@@H]([C@H]([C@H](O3)[C@@H](C)[C@H]([C@H](C)C(=O)O)OC)C)O)C)[C@H]4[C@H](C[C@@H](O4)[C@@H]5[C@H](C[C@H]([C@@](O5)(CO)O)C)C)C</smiles> is a spiroketal, monensin A is the major component of monensin, a mixture of antibiotic substances produced by Streptomyces cinnamonensis. An antiprotozoal, it is used as the sodium salt as a feed additive for the prevention of coccidiosis in poultry and as a growth promoter in cattle. It has a role as a coccidiostat, an antifungal agent and an ionophore. It is a monocarboxylic acid, a cyclic hemiketal, a spiroketal and a polyether antibiotic.
The molecule <smiles>CCN(CC1=CC(=CC=C1)S(=O)(=O)[O-])C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)[O-])C=C3)C5=CC=C(C=C5)S(=O)(=O)[O-]</smiles> is an organosulfonate oxoanion obtained by the removal of two protons from N-ethyl-4-[(4-{ethyl[(3-sulfophenyl)methyl]amino}phenyl)(4-sulfophenyl)methylidene]-N-[(3-sulfophenyl)methyl]cyclohexa-2,5-dien-1-iminium (the free acid form of the biological stain 'acid green 5'). It is a conjugate base of an acid green 5(1+).
The molecule <smiles>C[C@@H]1C(=O)OC[C@@H]2[C@]13CC(C[C@H]3C=C2C(=O)[O-])(C)C</smiles> is a monocarboxylic acid anion that is the conjugate base of pentalenolactone D, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a pentalenolactone D.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4CC4</smiles> is 1-[(3R,9S,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea. 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(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CC=C(C=C3)C4=CC=CC=C4)N=N2)[C@@H](C)CO</smiles> is (8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one. 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(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)OCC3=CC=CC=C3)[C@@H](C)CO</smiles> is N-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcarbamic acid (phenylmethyl) ester. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COC1=CC=C(C=C1)C2=COC3=CC(=C(C(=C3C2=O)OC)OC)OC</smiles> is a member of the class of 4'-methoxyisoflavones that is 4'-methoxyisoflavone that is also substituted by methoxy groups at positions 5, 6, 7. It is a member of 4'-methoxyisoflavones and a member of 7-methoxyisoflavones. It derives from an isoflavone.
The molecule <smiles>CCCCOCCO</smiles> is a primary alcohol that is ethanol in which one of the methyl hydrogens is replaced by a butoxy group. A high-boiling (171℃) colourless liquid, it is used as a solvent for paints and inks, as well as in some dry cleaning solutions. It has a role as a protic solvent. It is a primary alcohol and an ether.
The molecule <smiles>COC1=CC2=C(C=CN=C2C=C1OC)OC3=CC=C(C=C3)NC(=O)C4(CC4)C(=O)NC5=CC=C(C=C5)F.C([C@@H](C(=O)O)O)C(=O)O</smiles> is a malate salt that is the mono-(S)-malate salt of cabozantinib. A multi-tyrosine kinase inhibitor, used for the treatment of progressive, metastatic, medullary thyroid cancer. It has a role as a tyrosine kinase inhibitor, an antineoplastic agent and a prodrug. It contains a cabozantinib.
The molecule <smiles>C1OC2=C(O1)C3=C(C=C2O)O/C(=C\\C4=CC=CC=C4)/C3=O</smiles> is a hydroxyaurone that is aurone substituted by a hydroxy group at position 6 and a methylenedioxy group across positions 4 and 5 respectively. It has a role as a plant metabolite. It derives from an aurone.
The molecule <smiles>C1=2N3C(C=C4[N+]5=C(C=C6N7C8=CC9=[N+](C(=C1)C(=C9CCC([O-])=O)C)[Fe-2]573OC(CCC=%10C=%11C=C%12C(=C(C%13=CC%14=[N+]%15C(=CC=%16N%17C(=C(C%16C=C)C)C=C([N+]%11[Fe-2]%15%17(N%13%12)OC(CCC8=C6C)=O)C%10C)C(=C%14C=C)C)C)CCC([O-])=O)=O)C(=C4C)C=C)=C(C2C)C=C</smiles> is A dimer of hematin in which an iron-oxygen bond links the central iron of one hematin to the oxygen of one of the carboxylates of the adjacent hematin. It is also related to or classified as cyclic tetrapyrrole anion.
The molecule <smiles>COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)/C=C/C=O</smiles> is a beta-D-glucoside resulting from the formal condensation of the phenolic hydroxy group of (E)-sinapaldehyde with beta-D-glucose. It has a role as a plant metabolite. It is a beta-D-glucoside, a monosaccharide derivative, a dimethoxybenzene and a member of cinnamaldehydes. It derives from an (E)-sinapaldehyde.
The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C=O</smiles> is a heteroarenecarbaldehyde that is indole in which the hydrogen at position 3 has been replaced by a formyl group. It has a role as a plant metabolite, a human xenobiotic metabolite, a bacterial metabolite and a marine metabolite. It is a heteroarenecarbaldehyde, an indole alkaloid and a member of indoles.
The molecule <smiles>N([C@H](C([O-])=O)CC1=CC=CC=C1)C(CCCCCCCCCCCCCCCCC)=O</smiles> is N-stearoyl-L-phenylalanine(1-). Its functional parent is octadecanoate. It is also related to or classified as N-(fatty acyl)-L-phenylalanine(1-) .
The molecule <smiles>C1COC(=O)[C@H]1NC(=O)CC(=O)CCCCCC(=O)O</smiles> is an N-acyl-L-homoserine lactone having 8-carboxy-3-oxooctanoyl as the acyl substituent. It is a N-acyl-L-homoserine lactone and a dicarboxylic acid monoamide.
The molecule <smiles>C[C@H](CCC(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)[C@H]2CC[C@@H]3[C@@]2([C@H](C[C@H]4[C@H]3CC[C@H]5[C@@]4(CC[C@H](C5)O)C)O)C</smiles> is a steroid glucosiduronic acid obtained by formal condensation of the carboxy group of deoxycholic acid with the anomeric hydroxy group of beta-D-glucuronic acid. It has a role as a human urinary metabolite. It is a beta-D-glucosiduronic acid, an O-acyl carbohydrate and a steroid glucosiduronic acid. It derives from a deoxycholic acid. It is a conjugate acid of a deoxycholic acid 24-O-(beta-D-glucuronide)(1-).
The molecule <smiles>CC(C)(C)NC(=O)[C@H]1CNCCN1</smiles> is an N-tert-butyl substituted piperazine-2-carboxamide having (R)-configuration. It is also related to or classified as piperazinecarboxamide.
The molecule <smiles>CN1[C@H]2CC[C@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=NC=CN=C4)CC(=O)N[C@H]5CCN(C5)CC6=CC=CC=C6</smiles> is N-[(2S,4aS,12aR)-5-methyl-6-oxo-2-[2-oxo-2-[[(3S)-1-(phenylmethyl)-3-pyrrolidinyl]amino]ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-pyrazinecarboxamide. It is also related to or classified as secondary carboxamide . It is also related to or classified as tertiary carboxamide . It is also related to or classified as pyrazines.
The molecule <smiles>CCCCCCCCCCCCCCC[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)OC(=O)CCCCCCCCCCCCC/C=C\\CCCCCCCC)O</smiles> is a beta-D-glucosyl-(1<->1')-N-acylsphinganine in which the acyl group specified is (15Z)-tetracosenoyl. It has a role as a mouse metabolite. It derives from a (15Z)-tetracosenoic acid.
The molecule <smiles>OC[C@@]1(O)CO[C@@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O</smiles> is A disaccharide compound comprising a D-apiofuranosyl residue joined to D-glucopyranose via a beta-1,6-linkage. It is also related to or classified as glycosylglucose.
The molecule <smiles>O.C[C@@](Cc1ccc(O)c(O)c1)(NN)C(O)=O</smiles> is the hydrate of 3-(3,4-dihydroxyphenyl)propanoic acid in which the hydrogens alpha- to the carboxyl group are substituted by hydrazinyl and methyl groups (S-configuration). Carbidopa is a dopa decarboxylase inhibitor, so prevents conversion of levodopa to dopamine. It has no antiparkinson activity by itself, but is used in the management of Parkinson's disease to reduce peripheral adverse effects of levodopa. It has the role of antiparkinson drug. It has the role of dopaminergic agent. It has the role of EC 4.1.1.28 (aromatic-L-amino-acid decarboxylase) inhibitor. It has the role of antidyskinesia agent. It is also related to or classified as hydrazines .  It is also related to or classified as catechols . It is also related to or classified as monocarboxylic acid, hydrate.
The molecule <smiles>C1=CC(=CC=C1)CC2(C3=C(C(N4C2(CCC4=O)O)C(NCCC(=O)O)=O)C=C(C=C3O)O)N</smiles> is A perquinoline that is 8-amino 20-N-propanoic acid. Its functional parent is propionic acid.  It is also related to or classified as primary amine . It is also related to or classified as carboxylic acid . It is also related to or classified as triol.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCCCCCCCC(=O)[O-]</smiles> is an octatriacontapentaenoate that is the conjugate base of (23Z,26Z,29Z,32Z,35Z)-octatriacontapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (23Z,26Z,29Z,32Z,35Z)-octatriacontapentaenoic acid.
The molecule <smiles>CC1=CC(=C(C=C1)SC2=CC=CC=C2N3CC[NH2+]CC3)C</smiles> is an organic cation that is the conjugate acid of vortioxetine, obtained by protonation of the secondary amino function. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a vortioxetine.
The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)CC(=O)O</smiles> is a monocarboxylic acid that is acetic acid in which one of the methyl hydrogens has been replaced by a 1H-indol-3-yl group. It has a role as a plant hormone, a human metabolite, a plant metabolite, a mouse metabolite and an auxin. It is a monocarboxylic acid and a member of indole-3-acetic acids. It is a conjugate acid of an indole-3-acetate.
The molecule <smiles>CC1([C@@H](N[C@H](S1)C(C(=O)NCCCC[C@H](C(=O)O)N)NC(=O)CC2=CC=CC=C2)C(=O)O)C.C(CCN)C[C@H](C(=O)O)N</smiles> is poly-L-lysine (n > 40) in which 50-70% of the epsilon-amino groups are substituted with benzylpenicilloyl groups. It is used as a skin-testing reagent to detect immunoglobulin E antibodies in people with a history of penicillin allergy. It has a role as a diagnostic agent. It is a thiazolidinemonocarboxylic acid, a random copolymer, an amino acid amide and a polypeptide. It derives from a benzylpenicillin.
The molecule <smiles>CNCC(C1=CC=C(C=C1)O)C2(CCCCC2)O</smiles> is a secondary amino compound that is N-methylethanamine substituted by a 1-hydroxycyclohexyl and a 4-hydroxyphenyl group at position 1. It is a metabolite of the drug venlafaxine. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a member of cyclohexanols, a member of phenols and a secondary amino compound.
The molecule <smiles>OC1C[C@H](Oc2cc(O)cc(O)c12)c1ccc(O)c(O)c1</smiles> is A leucoanthocyanidin that is the 3-deoxy derivative of (2R,3S,4S)-leucocyanidin. Its functional parent is (2R,3S,4S)-leucocyanidin. It is also related to or classified as leucoanthocyanidin . It is also related to or classified as pentahydroxyflavan.
The molecule <smiles>N12CN3CN(CN(C1)CC3)CC2</smiles> is an adamanzane which contains four one-carbon chains and two two-carbon chains linking the nitrogens thus forming a cage structure. It has the role of disinfectant. It is also related to or classified as adamanzane.
The molecule <smiles>CC(=O)O[C@H]1\C=C(C)\CC\C=C(C)\CC2OC(=O)C(=C)C12</smiles> is A germacranolide isolated from Laurus nobilis L. and which has been shown to exhibit allergenic activity. It has the role of metabolite. It has the role of allergen. It is also related to or classified as germacranolide.
The molecule <smiles>C1=CC(=CC(=C1)N2C(=O)C=CC3=CN=C4C=CC(=CC4=C32)C5=CN=C(C=C5)N)C(F)(F)F</smiles> is a member of the class of pyridoquinolines that is benzo[h][1,6]naphthyridin-2-one carrying additional 3-(trifluoromethyl)phenyl and 6-aminopyridin-3-yl substituents at positions 1 and 9 respectively. It is a potent inhibitor of mTOR and exhibits anti-cancer properties. It has a role as a mTOR inhibitor and an antineoplastic agent. It is an organofluorine compound, a pyridoquinoline, an aminopyridine and a primary amino compound.
The molecule <smiles>C[C@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)Cl)C(=O)N(C[C@H]1OC)C)C</smiles> is 1-(3-chlorophenyl)-3-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O)O</smiles> is the glycosyloxyflavone which is the 7-O-glucuronide of scutellarein. It has a role as an antineoplastic agent and a proteasome inhibitor. It is a glycosyloxyflavone, a glucosiduronic acid, a trihydroxyflavone and a monosaccharide derivative. It derives from a scutellarein. It is a conjugate acid of a scutellarin(1-).
The molecule <smiles>C=C(C=O)[C@H]1C[C@@H]([C@@]2([C@H]1[C@H](OC2)O)O)OC(=O)/C=C/C3=CC=C(C=C3)O</smiles> is an iridoid monoterpenoid that is hexahydro-1H-cyclopenta[c]furan substituted by hydroxy groups at positions 1 and 3a, a 3-oxopropen-2yl group at position 6 and a trans-4-coumaroyloxy moiety at position 4 (the 1S,3aS,4S,6S,6aS stereoisomer). Isolated from the leaves of Viburnum luzonicum, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a cinnamate ester, an aldehyde, a cyclic ether, a secondary alcohol, a member of phenols, an iridoid monoterpenoid, a tertiary alcohol and an organic heterobicyclic compound. It derives from a trans-4-coumaric acid.
The molecule <smiles>O1CC(C(=O)C2=C1C(=C(OC)C=C2O)C)C3=CC(OC)=CC=C3</smiles> is 5-hydroxy-7-methoxy-3-(3-methoxyphenyl)-8-methyl-3,4-dihydro-2H-1-benzopyran-4-one. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)[O-])C(=O)C(=O)[O-]</smiles> is a peptide anion obtained by deprotonation of the carboxy groups of N-(4-oxoglutaryl)-L-cysteinylglycine; major species at pH 7.3. It is a peptide anion and a dicarboxylic acid dianion. It is a conjugate base of a N-(4-oxoglutaryl)-L-cysteinylglycine.
The molecule <smiles>C1C(CC(=O)C2=C1C=C(C=C2O)O)O</smiles> is a cyclic ketone that is 3,4-dihydronaphthalen-1(2H)-one substituted by hydroxy groups at positions 3, 6, and 8. It is a cyclic ketone, a beta-hydroxy ketone, a member of phenols and an aromatic ketone. It derives from a hydride of a tetralin.
The molecule <smiles>N[C@@H](CSO)C(O)=O</smiles> is A cysteine derivative consisting of L-cysteine carrying an S-hydroxy-substituent. It is also related to or classified as non-proteinogenic L-alpha-amino acid, L-cysteine derivative.
The molecule <smiles>CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)Cl)O</smiles> is a member of the class of triazoles that is 3,3-dimethyl-1-(1,2,4-triazol-1-yl)butane-1,2-diol substituted at position O1 by a 4-chlorophenyl group. A fungicide for cereals, beet and brassicas used to control a range of diseases including powdery mildew, rusts, bunts and smuts. It has a role as an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor, a xenobiotic metabolite and an antifungal agrochemical. It is an aromatic ether, a member of monochlorobenzenes, a conazole fungicide, a triazole fungicide, a secondary alcohol and a hemiaminal ether.
The molecule <smiles>C1=CC(=C(C(=C1Cl)O)[O-])Cl</smiles> is a phenolate anion that is the conjugate base of 3,6-dichlorocatechol, obtained by deprotonation of one of the twophenolic hydroxy groups. Major structure at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 3,6-dichlorocatechol.
The molecule <smiles>CC(=C1CC[C@]2(CCCC(=C)[C@@H]2C1)C)C</smiles> is a bicyclic sesquiterpene that is 1-methylidenedecahydronaphthalene carrying additional methyl and isopropylidene substituents at positions 4a and 7 respectively. It has a role as a plant metabolite. It is a sesquiterpene, a carbobicyclic compound and a polycyclic olefin. It derives from a hydride of a eudesmane.
The molecule <smiles>Cl.[H]O[H].[H]O[H].[H]O[H].[H][C@]12C=C[C@H](O)[C@@H]3Oc4c(O)ccc5C[C@H]1N(C)CC[C@@]23c45</smiles> is the trihydrate of morphine hydrochloride. It has the role of opioid analgesic. It has the role of antitussive. It has the role of antidiarrhoeal drug. It is also related to or classified as hydrate.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)NC(=O)C)O[C@H]3[C@H]([C@H](O[C@H]([C@@H]3O)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@@H]5[C@H](O[C@H]([C@@H]([C@H]5O)O)O)CO)CO)O)CO)O)CO)CO)O)O</smiles> is a polysaccharide derivative with a repeating unit consisting of beta-D-galactosyl, beta-D-galactosyl and beta-D-glucosyl residues linked sequentially (1->3) and (1->4), to the galactosyl residue at the non-reducing end of which is attached an N-acetyl-beta-D-galactosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl disaccharide unit via a (1->3) linkage, with all repeating units being linked (1->6). Desialylated capsular polysaccharide of Streptococcus suis serotype 1.