mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>COC1=CC(CC(=O)C(O)=O)=CC=C1O</smiles> is A 2-oxo monocarboxylic acid that is  3,4-dihydroxyphenylpyruvic acid in which the hydroxy group at position 3 is substituted by a methoxy group. It has the role of human urinary metabolite. Its functional parent is 3,4-dihydroxyphenylpyruvic acid. It is a conjugate acid of vanilpyruvate.  It is also related to or classified as phenols . It is also related to or classified as 2-oxo monocarboxylic acid . It is also related to or classified as monomethoxybenzene.
The molecule <smiles>OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](O[C@@H]4[C@@H](CO)OC(O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A glucotetrose comprised of four D-glucose residues connected by beta(1->4) linkages. It is also related to or classified as glucotetraose.
The molecule <smiles>C=C(C(=O)[O-])Cl</smiles> is a monocarboxylic acid anion that is the conjugate base of 2-chloroacrylic acid obtained by deprotonation of the carboxy group. It has a role as a nitric oxide synthase activator. It is a conjugate base of a 2-chloroacrylic acid.
The molecule <smiles>CC(=O)/C=C/C=C(/C(=O)O)\\[O-]</smiles> is a 2-hydroxy-6-oxo-2,4-heptadienoate which has 2Z,4E configuration. Obtained by deprotonation of the carboxy group of (2Z,4E)-2-hydroxy-6-oxohepta-2,4-dienoic acid, it is the major species at pH 7.3. It is a conjugate base of a (2Z,4E)-2-hydroxy-6-oxohepta-2,4-dienoic acid.
The molecule <smiles>OC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O</smiles> is an optically active form of 2-(hydroxymethyl)piperidine-3,4,5-triol having 2R,3R,4R,5S-configuration. It has the role of hypoglycemic agent. It has the role of hepatoprotective agent. It has the role of anti-HIV agent. It has the role of EC 3.2.1.20 (alpha-glucosidase) inhibitor. It has the role of anti-obesity agent. It has the role of plant metabolite. It has the role of bacterial metabolite. It is also related to or classified as piperidine alkaloid, 2-(hydroxymethyl)piperidine-3,4,5-triol.
The molecule <smiles>NCC(=O)NCC(=O)NCC(O)=O</smiles> is A tripeptide in which three glycine units are linked via peptide bonds in a linear sequence. It is also related to or classified as tripeptide .
The molecule <smiles>CCCCCC(C)CCC=C</smiles> is an alkene that is dec-1-ene substituted by a methyl group at position 5. Metabolite observed in cancer metabolism. It has a role as a human metabolite.
The molecule <smiles>Nc1ccc2C(=O)NC(=O)c3cccc1c23</smiles> is 4-amino-1,8-naphthalimide. It is also related to or classified as dicarboximide . It is also related to or classified as benzoisoquinoline.
The molecule <smiles>C1=CC=C(C=C1)CCC2=CC(=O)C3=CC=CC=C3O2</smiles> is a member of the class of chromones that is chromone which is substituted by a 2-phenylethyl group at position 2. It is found in agarwood, a fragrant resinous heartwood obtained from certain trees in the genus Aquilaria. It has a role as a plant metabolite. It is a member of chromones and a member of benzenes. It derives from a chromone.
The molecule <smiles>CCCCCCCCCCCCC(O)=O</smiles> is A C13 straight-chain saturated fatty acid. It has the role of plant metabolite. It is a conjugate acid of tridecanoate. It is also related to or classified as long-chain fatty acid . It is also related to or classified as straight-chain saturated fatty acid.
The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)O[C@@H]1[C@H]2CO[C@H](O2)[C@H](NC(C)=O)[C@H]1O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H](N)C(O)=O)C(=O)N[C@H](C)C(O)=O)C(O)=O</smiles> is tat-BP. It is a conjugate acid of tat-BP(2-). It is also related to or classified as N-acetyl-beta-D-glycosaminyl glycopeptide.
The molecule <smiles>c1cc[n+]2ccccc2c1</smiles> is quinolizinium. It is also related to or classified as mancude organic heterobicyclic parent, quinolizines, polycyclic heteroarene.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCC2CC2CCCCCCCCCCCCCCCCCC)O)C(=O)O</smiles> is a C82 mycolic acid having a C56 meromycolic chain with two cis cyclopropyl functions and a saturated C26 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has a role as a bacterial metabolite. It is a mycolic acid and a hydroxy fatty acid. It is a conjugate acid of a (2R)-2-[(1R)-1-hydroxy-22-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}docosyl]hexacosanoate.
The molecule <smiles>CC(C)(O)CCSCCNC(=O)CCNC(=O)[C@H](O)C(C)(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</smiles> is an S-alkyl-CoA having 3-hydroxy-3-methylbutyl as the S-alkyl component. Its functional parent is coenzyme A. It is also related to or classified as S-alkyl-CoA .
The molecule <smiles>c1ccc2nc3ccccc3nc2c1</smiles> is an azaarene that is anthracene in which the carbon atoms at positions 9 and 10 are replaced by nitrogen atoms.  It is also related to or classified as heteranthrene . It is also related to or classified as mancude organic heterotricyclic parent, polycyclic heteroarene, phenazines, azaarene.
The molecule <smiles>C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C4=NC=NC(=C4C=N3)N)O)OP(=O)(O1)O</smiles> is a nucleoside 3',5'-cyclic phosphate that is cAMP in which the aza methine (C-H) group at positions 7 and 8 on the purine fragment are transposed. It is a nucleoside 3',5'-cyclic phosphate and a pyrazolopyrimidine.
The molecule <smiles>CN[C@@H](Cc1c[nH]cn1)C(O)=O</smiles> is A N(alpha)-methyl-L-histidines  that is L-histidine bearing a single methyl substituent at the N(alpha)-position. It is also related to or classified as N(alpha)-methyl-L-histidines.
The molecule <smiles>C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O</smiles> is a quercetin O-glycoside that is quercetin attached to a beta-D-fucopyranosyl moiety at position 3 via a glycosidic linkage. It has a role as a metabolite. It is a beta-D-fucoside, a monosaccharide derivative, a tetrahydroxyflavone and a quercetin O-glycoside. It derives from a beta-D-fucose.
The molecule <smiles>C1=CC=C2C(=C1)C(=O)NC(C(=O)N2)C(=O)O</smiles> is an organic heterobicyclic compound that is 2,3,4,5-tetrahydro-1H-1,4-benzodiazepine which has been substituted by a carboxy group at position 3 and by oxo groups at positions 2 and 5. It is a 1,4-benzodiazepinone, a monocarboxylic acid, an organic heterobicyclic compound and a lactam.
The molecule <smiles>C=1(C=2NC3=C(C2C=CN1)C=C(C(=C3)O)CC=C(C)C)C</smiles> is A 9H-beta-carboline carrying a methyl substituent at C-1, a dimethylallyl at C-6 and a hydroxy group at C-7; major microspecies at pH 7.3. Its functional parent is harmol. It is also related to or classified as indole alkaloid, harmala alkaloid.
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)/C=C/C[N+](C)(C)C)O</smiles> is an acyl-CoA oxoanion obtained via deprotonation of the phosphate and diphosphate OH groups of (E)-4-(trimethylammonio)but-2-enoyl-CoA; major species at pH 7.3. It is a conjugate base of an (E)-4-(trimethylammonio)but-2-enoyl-CoA.
The molecule <smiles>[NH3+][C@@H](CSCC([O-])=O)C([O-])=O</smiles> is the conjugate base of S-carboxymethyl-L-cysteine having anionic carboxy groups and a protonated amino group; major species at pH 7.3. It is also related to or classified as alpha-amino-acid anion, dicarboxylic acid anion.
The molecule <smiles>Clc1ccc(cc1)C(c1ccc(Cl)cc1)n1cc[n+](CC(OCc2ccc(Cl)cc2Cl)c2ccc(Cl)cc2Cl)c1</smiles> is an  imidazolium ion that is imidazolium cation substituted by a bis(4-chlorophenyl)methyl group at position 1 and a 2-[(2,4-dichlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl group at position 3. It acts as an antagonist of calmodulin, a calcium binding messenger protein. It has the role of calmodulin antagonist. It has the role of apoptosis inducer. It is also related to or classified as imidazolium ion.
The molecule <smiles>[C@@H]1(CC(C(\C=C\C(=C\C=C\C(=C\C=C\C=C(\C=C\C=C(\CCC=2C(C)(C[C@@H](CC2C)O)C)/C)/C)\C)\C)=C(C1)C)(C)C)O</smiles> is A carotenol that is 7,8-dihydro-beta,beta-carotene carrying two hydroxy substituents at positions 3 and 3'. It has the role of marine metabolite.  It is also related to or classified as diol . It is also related to or classified as carotenol.
The molecule <smiles>COC1=CC(=CC2=C1O[C@@H]([C@H]2CO)C3=CC(=C(C=C3)O)OC)/C=C/CO</smiles> is a dehydrodiconiferyl alcohol that has (2S,3R)-configuration. A natural product isolated from several plant species including Allium sativum and Codonopsis pilosula. It has a role as an antioxidant and a plant metabolite. It is an enantiomer of a (-)-dehydrodiconiferyl alcohol.
The molecule <smiles>O[Si](O)([O-])[O-]</smiles> is A divalent inorganic anion obtained by removal of two protons from silicic acid. It is a conjugate acid of hydrogensilicate(3-). It is also related to or classified as silicate ion, divalent inorganic anion.
The molecule <smiles>COC1=C(C=C2C(=C1)C=C(C(=O)O2)OC3=CC4=C(C=C3)C=CC(=O)O4)O</smiles> is a member of the class of coumarins that is coumarin substituted by a hydroxy group at position 7, a methoxy group at position 6 and a (2-oxo-2H-chromen-7-yl)oxy group at position 3. It has a role as a metabolite, an antiviral agent and an antineoplastic agent. It is a hydroxycoumarin and an aromatic ether. It derives from a coumarin.
The molecule <smiles>COCC(=O)N1C[C@H]2[C@@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CC4CC4</smiles> is (6R,7S,8R)-7-[4-(2-cyclopropylethynyl)phenyl]-8-(hydroxymethyl)-4-(2-methoxy-1-oxoethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>O1C(C=CC=2C=3N(C4=C(C(=O)C3C(O)=CC12)C=CC=C4OC)C)(C)C</smiles> is 5-Methoxynoracronycine. Its functional parent is acridone. It is also related to or classified as acridines.
The molecule <smiles>CC(C)(C(=O)C(=O)[O-])O</smiles> is a 2-oxo monocarboxylic acid anion and a hydroxy monocarboxylic acid anion. It is a conjugate base of a 3-hydroxy-3-methyl-2-oxobutanoic acid.
The molecule <smiles>CC(C)=C[C@H]1[C@@H](C(=O)OCN2C(=O)CN(CC#C)C2=O)C1(C)C</smiles> is (1R)-cis-imiprothrin. Its functional parent is (+)-cis-chrysanthemic acid.  It is also related to or classified as terminal acetylenic compound . It is also related to or classified as cyclopropanecarboxylate ester.
The molecule <smiles>O(O)C(CCCCC)/C=C/C=C\C/C=C\CCCCC(O)=O</smiles> is 13S-HpOTrE(gamma). It is also related to or classified as hydroperoxy polyunsaturated fatty acid . It is also related to or classified as octadecatrienoic acid.
The molecule <smiles>CC(C)(COCc1cccc(Oc2ccccc2)c1)c1ccc(OC(F)(F)Br)cc1</smiles> is an aromatic ether the is the 3-phenoxybenzyl ether of 2-(4-difluorobromomethoxyphenyl)-2-methylpropanol. It has the role of pyrethroid ether insecticide. It has the role of pyrethroid ether acaricide. Its functional parent is 4-tert-butylphenol.  It is also related to or classified as organobromine compound . It is also related to or classified as organofluorine compound . It is also related to or classified as aromatic ether.
The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C(C=3OC(=CC(=O)C3C(O)=C2C)C4=CC=CC=C4)C)COC(=O)CC(O)(CC(O)=O)C</smiles> is Matteuorienate C. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>O1[C@@H](O[C@H]2[C@H](OC=3C(C2)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)C(O)C(OC(=O)/C=C/C5=CC=CC=C5)[C@H](O)[C@H]1CO</smiles> is Epicatechin 3-O-(3-trans-cinnamoyl-beta-D-allopyranoside). It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>OC1C2(C3C(C4C(C(CC4)C(C(O)C/C(/C)=C(/C)\C(OC5OC(C(O)C(O)C5OC6OC(C(O)C(O)C6O)CO)CO)=O)C)(CC3)C)CC=C2CC(OC7OC(C(O)C(O)C7O)CO)C1)C</smiles> is 1alpha,3beta,22R-Trihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->2)-b-D-glucosyl] ester. It is also related to or classified as steroid saponin.
The molecule <smiles>CC(C)C(Nc1ccc(cc1Cl)C(F)(F)F)C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1</smiles> is fluvalinate. It has the role of agrochemical. It has the role of pyrethroid ester insecticide. It has the role of pyrethroid ester acaricide. Its functional parent is valine. It is also related to or classified as nitrile . It is also related to or classified as organochlorine insecticide, aromatic ether, organochlorine acaricide, organofluorine insecticide, organofluorine acaricide, monochlorobenzenes, (trifluoromethyl)benzenes.
The molecule <smiles>[H+].[H+].Clc1ccc(CNC(=N)SCCCc2c[nH]cn2)cc1</smiles> is A doubly-charged organic cation obtained by protonation of clobenpropit. It is a conjugate acid of clobenpropit. It is also related to or classified as organic cation.
The molecule <smiles>CC[NH+]=C1C=CC(=C(C2=CC=C(C=C2)N(C)C)C3=CC=C(C=C3)N(C)C)C4=CC=CC=C14.[Cl-]</smiles> is an iminium salt composed of 4-{[4-(dimethylamino)phenyl][4-(ethylamino)naphthalen-1-yl]methylidene}-N,N-dimethylcyclohexa-2,5-dien-1-iminium and chloride ions in a 1:1 ratio. It has a role as a histological dye and a fluorochrome. It is an iminium salt and an organic chloride salt. It contains a victoria blue R(1+).
The molecule <smiles>CC(C)[C@@H](C(=O)O)NC(=O)[C@@H]1CCC(=O)N1</smiles> is a dipeptide obtained by formal condensation of the carboxy group of pyroglutamic acid with the amino group of valine. It derives from a 5-oxo-L-proline and a L-valine. It is a conjugate base of a pyroglutamylvalinate.
The molecule <smiles>C1=CC=C2C(=C1)C=CC=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O</smiles> is a beta-D-glucoside that is beta-D-glucopyranose in which the anomeric hydroxy hydrogen has been replaced by a 1-naphthyl group. It has a role as a Brassica napus metabolite and an algal metabolite. It is a beta-D-glucoside and a member of naphthalenes. It derives from a 1-naphthol.
The molecule <smiles>COc1cc2oc(C)cc(=O)c2c(O)c1OC</smiles> is A member of the class of chromones that is chromone substituted by a hydroxy group at position 5, a methyl group at position 2 and methoxy groups at positions 6 and 7 respectively. It has been isolated from Pisonia aculeata. It has the role of metabolite. It has the role of plant metabolite. Its functional parent is chromone.  It is also related to or classified as phenols . It is also related to or classified as chromones, aromatic ether.
The molecule <smiles>O=C1C=C2[C@](O)(CC[C@]3([C@@]2(O)CC[C@@H]4[C@@]3(C=5NC=6C=CC=CC6C5C4)C)C)O[C@@H]1C(O)(C)C</smiles> is 7a-Hydroxypaxilline. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>OP(O)(=O)Oc1ccccc1</smiles> is an aryl phosphate resulting from the mono-esterification of phosphoric acid with phenol. It has the role of mouse metabolite. It is a conjugate acid of phenyl phosphate(2-). It is also related to or classified as aryl phosphate.
The molecule <smiles>CC1=NN(C2=C1C=C(S2)C(=O)OCC(=O)NC)C3=CC=C(C=C3)F</smiles> is 1-(4-fluorophenyl)-3-methyl-5-thieno[2,3-c]pyrazolecarboxylic acid [2-(methylamino)-2-oxoethyl] ester. It is also related to or classified as pyrazoles, ring assembly.
The molecule <smiles>C(C(C(=O)[O-])OP(=O)([O-])[O-])O</smiles> is a phosphoglycerate obtained by deprotonation of the carboxy and phosphate OH groups of 2-phosphoglyceric acid. It has a role as a mouse metabolite. It is a conjugate base of a 2-phosphoglyceric acid.
The molecule <smiles>C/C=C\\1/C[NH+]2CC[C@@H]1[C@@H](C3=C(CC2)C4=CC=CC=C4N3)C(=O)OC</smiles> is an ammonium ion resulting from the protonation of the tertiary amino group of (16S)-deshydroxymethyl-stemmadenine. It is a conjugate acid of a (16S)-deshydroxymethyl-stemmadenine.
The molecule <smiles>[H][C@]12C[C@]3(C)C([C@@H](O)C1=C(C)C(=O)O2)=C(C=O)[C@@]1([H])C[C@@]31[H]</smiles> is Chlorajapolide A, (rel)-. It has the role of metabolite. It is also related to or classified as terpene lactone.
The molecule <smiles>CC(C)[N+]1([C@@H]2CC[C@H]1CC(C2)OC(=O)C(CO)C3=CC=CC=C3)C.O.[Br-]</smiles> is the monohydrate form of ipratropium bromide. An anticholinergic drug, ipratropium bromide blocks the muscarinic cholinergic receptors in the smooth muscles of the bronchi in the lungs. This opens the bronchi, so providing relief in chronic obstructive pulmonary disease and acute asthma. It has a role as a muscarinic antagonist and a bronchodilator agent. It contains an ipratropium bromide.
The molecule <smiles>Nc1nc(NC2CC2)c2ncn([C@@H]3C[C@@H](C=C3)C(O)=O)c2n1</smiles> is A monocarboxylic acid oxidation product of abacavir, in which the C-5' hydroxymethyl group has been oxidised to a carboxy group. One of the two major metabolites of abacavir in humans (the other is the 5'-glucuronide, CHEBI:64189). It has the role of metabolite. Its functional parent is abacavir. It is also related to or classified as monocarboxylic acid.
The molecule <smiles>CC1=C(C(CCC1=O)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)/C)/C</smiles> is a ketoretinoic glucuronide obtained by the glycosylation of the carboxy group of all-trans-4-oxoretinoic acid with beta-glucuronic acid. It is a ketoretinoic acid glucuronide, a beta-D-glucosiduronic acid and an enone. It derives from an all-trans-4-oxoretinoic acid. It is a conjugate acid of a 1-O-(4-oxoretinoyl)-beta-D-glucuronate.
The molecule <smiles>CC(C)C(=O)C1=C2C(=C3C(=C1O)C(=CC(=O)O3)C4=CC=CC=C4)C=C(O2)C(C)(C)O</smiles> is a furanocoumarin that is 2H-furo[2,3-h]chromen-2-one substituted by a hydroxy group at position 5, 2-hydroxypropan-2-yl group at position 8, a 2-methylpropanoyl group at position 6 and a phenyl group at position 4. Isolated from the bark of Ochrocarpos punctatus, it exhibits cytotoxicity against the A2780 ovarian cancer cell line. It has a role as a metabolite and an antineoplastic agent. It is a furanocoumarin, a member of phenols and a tertiary alcohol.
The molecule <smiles>COC(=O)[C@]1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC=C2[C@@H]3CC(C)(C)CC[C@@]3(CC[C@@]12C)C(O)=O</smiles> is A  pentacyclic triterpenoid that is the 23-monomethyl ester of gypsogenic acid. It has been isolated from Pisonia aculeata. It has the role of metabolite. It has the role of plant metabolite. Its functional parent is gypsogenic acid.   It is also related to or classified as carboxylic ester . It is also related to or classified as hydroxy carboxylic acid, pentacyclic triterpenoid.
The molecule <smiles>CC1=CC2=CC(=O)C=C3C2=C(N1CCCC(=O)OC)C=C(O3)C</smiles> is an isoquinoline alkaloid that is pyrano[2,3,4-ij]isoquinolin-8(4H)-one substituted by methyl groups at positions 2 and 5 and a 4-methoxy-4-oxobutyl group at position 4. It is isolated from the leaves of Cassia siamea and exhibits antiplasmodial activity against Plasmodium falciparum. It has a role as an antimalarial and a plant metabolite. It is an isoquinoline alkaloid, a member of isoquinolines, an organic heterotricyclic compound, an enone and a methyl ester.
The molecule <smiles>CCC[C@H]1OC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](OC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)C1(C)C)C(C)C)C(C)C)[C@H](C)Cc1ccccc1</smiles> is Pitiprolamide. It has the role of metabolite. It is also related to or classified as cyclodepsipeptide .
The molecule <smiles>CC(C)CCCCCCCCC/C=C/[C@H]([C@H](CO)N)O</smiles> is a sphingoid that is hexadecasphing-4-enine substituted at position 15 by a methyl group. It is a sphingoid and an aminodiol. It is a conjugate base of a 15-methylhexadecasphing-4-enine(1+).
The molecule <smiles>O1[C@@H]([C@H](O)[C@H](O)[C@@H](O)[C@@H]1O[C@H]2[C@H](O)[C@@H](O)C(O[C@@H]2CO)O)CO[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3NC(=O)C)CO</smiles> is an amino trisaccharide consisting of 2-acetamido-2-deoxy-beta-D-glucopyranose, beta-D-galactopyranose and D-glucopyranose residues joined in sequence by (1->6) and (1->4) glycosidic bonds. Its functional parent is beta-D-GlcpNAc-(1->6)-beta-D-Galp. Its functional parent is lactose. It is also related to or classified as acetamides, amino trisaccharide.
The molecule <smiles>C/C=C(/C)\\C(=O)O[C@H]1[C@H]2[C@H]([C@@H](C(=O)[C@H](C[C@@H](C[C@]1(C)O)O)C)OC(=O)C(C)C)C(=C)C(=O)O2</smiles> is a germacranolide isolated from the aerial parts of Carpesium divaricatum. It exhibits cytotoxicity against the human tumor cells, A-549 (nonsmall cell lung), SK-OV-3 (ovary), SK-MEL-2 (skin), XF-498 (central nervous system) and HCT-15 (colon). It has a role as a metabolite and an antineoplastic agent. It is a cyclic ketone, a diol, a secondary alcohol, a tertiary alcohol, an enoate ester and a germacranolide.
The molecule <smiles>COc1ccc(CCNC(=O)\C=C\c2ccccc2)cc1</smiles> is A member of the class of cinnamamides that is trans-cinnamamide substituted by a 2-(4-methoxyphenyl)ethyl group at the nitrogen atom. It has been isolated from Pisonia aculeata. It has the role of metabolite. It has the role of plant metabolite. Its functional parent is trans-cinnamamide. It is also related to or classified as secondary carboxamide . It is also related to or classified as cinnamamides, monomethoxybenzene.
The molecule <smiles>[H][C@@]12Cc3ccc4OCOc4c3C[N@+]1(C)CCc1cc3OCOc3cc21</smiles> is (S)-cis-N-methylstylopine. Its functional parent is (S)-stylopine. It is also related to or classified as an (S)-cis-N-methyl-7,8,13,14-tetrahydroprotoberberine .   It is also related to or classified as quaternary ammonium ion . It is also related to or classified as organic heterohexacyclic compound, berberine alkaloid.
The molecule <smiles>CCCCN1CCCC1CNC(=O)c1cc(C#N)c2ccccc2c1OC</smiles> is A naphthalenecarboxamide resulting from the formal condensation of the carboxylic acid group of 4-cyano-1-methoxynaphthalene-2-carboxylic acid with the primary amino group of 1-(1-butylpyrrolidin-2-yl]methanamine. It is a highly potent, competitive, preferential dopamine D3 receptor antagonist, centrally active upon systemic administration. It has the role of dopaminergic antagonist. It is also related to or classified as nitrile . It is also related to or classified as aromatic ether, pyrrolidines, naphthalenecarboxamide, tertiary amino compound.
The molecule <smiles>CC(C)(C=C)C1=C(C=C(C2=C1OC(=C(C2=O)O)C3=CC=C(C=C3)OC)O)O</smiles> is a 7-hydroxyflavonol that is kaempferide substituted by a 1,1-dimethylallyl group at position 8. It has a role as a plant metabolite. It is a 7-hydroxyflavonol, a monomethoxyflavone and a trihydroxyflavone. It derives from a kaempferide.
The molecule <smiles>C[C@@H]1CC2=CC(=C(C(=C2C3=C(C4=C(C=C3[C@@H]([C@@H]1C)OC(=O)/C=C/C5=CC=CC=C5)OCO4)OC)O)OC)OC</smiles> is a lignan isolated from the roots and stems of Kadsura longipedunculata and has been shown to exhibit inhibitory activity against HIV-1 protease. It has a role as a metabolite and a HIV protease inhibitor. It is a cinnamate ester, an aromatic ether, a lignan and an organic heterotetracyclic compound.
The molecule <smiles>[V+5]</smiles> is vanadium(5+). It is also related to or classified as monoatomic pentacation . It is also related to or classified as vanadium cation.
The molecule <smiles>CCC1(CC2=C(CS1)SC3=C2C(=O)NC(=O)N3)C</smiles> is 6-ethyl-6-methyl-5,8-dihydro-1H-thiopyrano[2,3]thieno[2,4-b]pyrimidine-2,4-dione. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>CCCCCCCC(=O)N[C@H](C(=O)O)O</smiles> is an N-acyl-(2S)-hydroxyglycine resulting from the formal condensation of octanoic acid (caprylic acid) with the amino group of (2S)-hydroxyglycine. It derives from an octanoic acid. It is a conjugate acid of a N-octanoyl-(2S)-hydroxyglycinate.
The molecule <smiles>[H][C@@]12NC(=O)c3c(O)c4OCOc4cc3C1=C[C@H](O)[C@@H](O)[C@H]2O</smiles> is Narciclasine. It has the role of metabolite. It is also related to or classified as phenanthridines.
The molecule <smiles>C(C(=O)[C@@H](C(=O)O)O)O</smiles> is a ketoaldonic acid that is butyric acid carrying an oxo substituent at position 3 as well as two hydroxy substituents at positions 2 and 4 (the S-enantiomer). It is a ketoaldonic acid, a dihydroxy monocarboxylic acid and a 3-oxo monocarboxylic acid. It derives from a butyric acid. It is a conjugate acid of a (S)-2,4-dihydroxy-3-oxobutanoate. It is an enantiomer of a (R)-2,4-dihydroxy-3-oxobutanoic acid.