mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C1=C(C2=C(N1)N=C(NC2=O)N)C(=N)N</smiles> is a pyrrolopyrimidine that is 7-deazaguanine bearing a carboxamidine substituent at the 7 position. It is a pyrrolopyrimidine and a carboxamidine. It derives from a 7-carboxy-7-deazaguanine. It is a conjugate base of a 7-formamidino-7-deazaguanine(1+).
The molecule <smiles>CC1[C@@H](C(C(=O)OC[C@@H](C(=O)O1)NC(=O)C2=NC=CC(=C2O)OC)CC3=CC=CC=C3)OC(=O)C(C)C</smiles> is a lactone which is 9-methyl-1,5-dioxonane-2,6-dione substituted by a benzyl group at position 8, a [(3-hydroxy-4-methoxypyridine-2-yl)carbonyl]amino group at position 3 and an isobutyryloxy group at position 7. It is isolated from the mycelia cake of Streptomyces sp. 517-02 and exhibits potent antifungal activity. It has a role as an antifungal agent, an antimicrobial agent and a bacterial metabolite. It is a lactone, an aromatic ether, a monohydroxypyridine, an aromatic amide and a monocarboxylic acid amide.
The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OCC(C)C1=C(O)C(=O)c2c(ccc3c(C)cccc23)C1=O</smiles> is A diterpenoid with a fatty acyl side chain isolated from Salvia miltiorrhiza and has been shown to inhibit platelet aggregation induced by arachidonic acid. It has the role of metabolite. It has the role of platelet aggregation inhibitor. Its functional parent is oleic acid. It is also related to or classified as diterpenoid .   It is also related to or classified as fatty acid ester . It is also related to or classified as p-quinones, phenanthrenes.
The molecule <smiles>CCC1=C(SC(=N1)NCC)C(=O)NC(C#N)C2=CC=CS2</smiles> is a member of the class of aromatic amides obtained by formal condensation of the carboxy group of 4-ethyl-2-(ethylamino)-1,3-thiazole-5-carboxylic acid with the amino group of amino(2-thienyl)acetonitrile. It is an aromatic amide, an aromatic amine, a secondary amino compound, a member of 1,3-thiazoles, a member of thiophenes and a nitrile.
The molecule <smiles>S(CC[C@H](N)C(OCC)=O)C</smiles> is an L-methionine derivative that is the ester obtained by formal condensation of the carboxy group of L-methionine with ethanol. It has the role of potassium channel blocker. It is also related to or classified as alpha-amino acid ester . It is also related to or classified as L-methionine derivative.
The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@H](CO)N</smiles> is an amino alcohol that is 2-amino-propane-1-ol in which one of the hydroxyl hydrogens is replaced by a hexedecyl group (the S-enantiomer). It is an amino alcohol and an ether.
The molecule <smiles>C1=NC2=C(N1[C@H]3[C@H]4[C@@H]([C@H](O3)COP(=O)(O)O)OP(=O)(O4)O)N=C(NC2=O)N</smiles> is a 2',3'-cyclic purine nucleotide that is GMP in which the hydroxy groups at the 2' and 3' positions have been converted into the corresponding cyclic phosphate. It is a 2',3'-cyclic purine nucleotide, a guanyl ribonucleotide and a guanosine bisphosphate. It derives from a 2',3'-cyclic GMP.
The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](CO)O[C@@]([H])(O[C@@H]2[C@@H](O)[C@H](C)O[C@@]([H])(O[C@@H]3[C@@H](O)[C@@H](O)CO[C@@]3([H])O[C@H]3CC[C@@]4(C)[C@@]([H])(CC[C@]5(C)[C@]4([H])CC=C4[C@]6([H])CC(C)(C)CC[C@@]6(CC[C@@]54C)C(O)=O)C3(C)C)[C@@H]2O)[C@H](O)[C@H]1O</smiles> is A triterpenoid saponin that is the tetrasaccharide derivative of oleanolic acid. Isolated from the roots of Pulsatilla chinensis, it exhibits antineoplastic activity. It has the role of antineoplastic agent. It has the role of plant metabolite. Its functional parent is oleanolic acid. It is also related to or classified as pentacyclic triterpenoid, triterpenoid saponin, tetrasaccharide derivative.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CCCCC3)C(=O)N(C[C@H]1OC)C)C)CC4=CN=CC=C4</smiles> is N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclohexanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(C[C@@H](C(=O)O)NC(=O)CCC(=O)O)C=O</smiles> is a dicarboxylic acid monoamide obtained by the formal condensation of amino group of L-glutamic 5-semialdehyde with one of the carboxy groups of succinic acid. It has a role as an Escherichia coli metabolite. It is a dicarboxylic acid monoamide and a glutamic semialdehyde. It derives from a L-glutamic 5-semialdehyde and a succinic acid. It is a conjugate acid of a N-succinyl-L-glutamic 5-semialdehyde(2-).
The molecule <smiles>COC1=CC2=C(C=C1)NC=C2C[C@H](C(=O)[O-])[NH3+]</smiles> is a zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of 5-methoxy-D-tryptophan; major species at pH 7.3.
The molecule <smiles>OC1OCC=C2OC(=O)C=C12</smiles> is A furopyran and lactone that is (2H-pyran-3(6H)-ylidene)acetic acid which is substituted by hydroxy groups at positions 2 and 4 and in which the hydroxy group at position 4 has condensed with the carboxy group to give the corresponding bicyclic lactone. A mycotoxin produced by several species of Aspergillus and Penicillium, it has antibiotic properties but has been shown to be carcinogenic and mutagenic. It has the role of mutagen. It has the role of mycotoxin. It has the role of antimicrobial agent. It has the role of carcinogenic agent. It has the role of Aspergillus metabolite. It has the role of Penicillium metabolite. It is also related to or classified as gamma-lactone . It is also related to or classified as lactol . It is also related to or classified as furopyran.
The molecule <smiles>CC(=O)NC(CCP(C)(O)=O)C(O)=O</smiles> is N-acetylphosphinothricin. Its functional parent is glufosinate. It is a conjugate acid of N-acetylphosphinothricin(2-). It is also related to or classified as acetamides, phosphinic acids.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC[C@H](C(=O)[O-])O</smiles> is a hydroxy fatty acid anion that is the conjugate base of (R)-2-hydroxylignoceric acid, obtained by deprotonation of the carboxy group. It is a very long-chain fatty acid anion and a (2R)-2-hydroxy fatty acid anion. It is a conjugate base of a (R)-2-hydroxylignoceric acid.
The molecule <smiles>C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2([C@@]1(C[C@H]([C@@]3([C@H]2CC=C4[C@H]3CC[C@@H](C4(C)C)O)C)O)C)C</smiles> is a tetracyclic triterpenoid that is 4,9-cyclo-9,10-secocholesta-5,24-diene substituted by methyl groups at positions 9beta, 10, and 14, and by hydroxy groups at positions 1 and 11alpha. It has a role as a plant metabolite. It is a tetracyclic triterpenoid, a secondary alcohol and a diol. It derives from a cucurbitadienol. It derives from a hydride of a cucurbitane.
The molecule <smiles>[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])C[C@H]2O[C@](C)(O[C@@]12C(C)=O)c1ccccc1</smiles> is algestone acetophenide. It has the role of anti-inflammatory drug. It has the role of synthetic oral contraceptive. It is also related to or classified as 16alpha,17alpha-dihydroxyprogesterone acetophenide .
The molecule <smiles>O=C1N[C@H](C(=O)N[C@H]1CC=2C3=C(C=CC=C3)N(C2)C(C=C)(C)C)C</smiles> is Rubrumline O. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CC[C@H](C)C(=O)c1c(O)c2c(cc(=O)oc2c2CC(Oc12)C(C)(C)O)[C@@H](CC)OC(C)=O</smiles> is ochrocarpin G. 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 phenols . It is also related to or classified as acetate ester . It is also related to or classified as furanocoumarin.
The molecule <smiles>CN1CCC[C@@H]1C2=CNC(=O)C=C2</smiles> is a 6-hydroxynicotine. It derives from a (R)-nicotine. It is a conjugate base of a (R)-6-hydroxynicotinium. It is an enantiomer of a (S)-6-hydroxynicotine.
The molecule <smiles>C/C/1=C\\C[C@@H]([C@H]2C[C@@H](CC[C@@H]1O)C(=O)O2)C(=C)C</smiles> is a sesquiterpene lactone with formula C15H22O3 that is isolated from Viola yedoensis and Aristolochia versicolor. It has a role as a plant metabolite. It is a sesquiterpene lactone, a secondary alcohol, an olefinic compound, an oxabicycloalkane and a germacrane sesquiterpenoid.
The molecule <smiles>C[C@@H](CC1=CC(=C(C=C1)O)OC)[C@H](C)CC2=CC(=C(C(=C2)OC)OC)OC</smiles> is a lignan that is 2,3-diemthylbutane substituted by a 3,4,5-trimethoxyphenyl group at position 1 and a 4-hydroxy-3-methoxyphenyl group at position 4. It has been isolated from the bark of Machilus robusta. It has a role as a plant metabolite. It is a lignan, a member of phenols and a member of methoxybenzenes.
The molecule <smiles>CC(=O)NC1=C(C=C(C=C1)OS(=O)(=O)O)O</smiles> is an aryl sulfate that is the 3-hydroxy derivative of paracetamol sulfate. It has a role as a drug metabolite. It is an aryl sulfate, a member of acetamides and a member of phenols. It derives from a paracetamol sulfate. It is a conjugate acid of a 4-(acetylamino)-3-hydroxyphenyl sulfate.
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=CC=C5.[Na+]</smiles> is an organic sodium salt having 3-[(ethyl{4-[(4-{ethyl[(3-sulfonatophenyl)methyl]amino}phenyl)(phenyl)methylidene]cyclohexa-2,5-dien-1-ylidene}azaniumyl)methyl]benzene-1-sulfonate. Used as a substitute for Light green SF yellowish in Masson's trichrome, although it is prone to fade. Previously used as a food dye but is now no longer approved. It has a role as a fluorochrome, a food colouring and a histological dye. It contains a Guinee green B(1-).
The molecule <smiles>S1C(C1)CCC#N</smiles> is Thiiranepropanenitrile. It is also related to or classified as saturated organic heteromonocyclic parent, organosulfur heterocyclic compound.
The molecule <smiles>N([C@@H](CCP(=O)(C)O)C(O)=O)C(C)=O</smiles> is an N-acetyl-L-amino acid derived from L-phosphinothricin. It is a conjugate acid of N-acetyl-L-phosphinothricin(2-).  It is also related to or classified as N-acetylphosphinothricin . It is also related to or classified as N-acetyl-L-amino acid.
The molecule <smiles>C=C=CC(CCCNC(=N)N)N</smiles> is a member of the class of guanidines that is agmatine in which one of the methylene hydrogens adjacent to the primary amino group has been replaced by an allenyl group. It has a role as a Brassica napus metabolite and an EC 4.1.1.19 (arginine decarboxylase) inhibitor. It is a member of guanidines, a primary amino compound and a member of allenes. It derives from an agmatine.
The molecule <smiles>CC[C@H](C)C(=O)c1c(O)c2c(cc(=O)oc2c2CC(Oc12)C(C)(C)O)[C@H](CC)OC(C)=O</smiles> is ochrocarpin F. 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 phenols . It is also related to or classified as acetate ester . It is also related to or classified as furanocoumarin.
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)/C)C</smiles> is the trans,trans-stereoisomer of farnesyl diphosphate. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a 2-trans,6-trans-farnesyl diphosphate(3-).
The molecule <smiles>CNC(=O)Oc1cccc2ccccc12</smiles> is A carbamate ester obtained by the formal condensation of  1-naphthol with methylcarbamic acid. It has the role of acaricide. It has the role of agrochemical. It has the role of plant growth retardant. It has the role of EC 3.1.1.8 (cholinesterase) inhibitor. It has the role of carbamate insecticide. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor. Its functional parent is 1-naphthol. Its functional parent is methylcarbamic acid. It is also related to or classified as carbamate ester, naphthalenes.
The molecule <smiles>C/C=C/1\\C(=O)C(=C(O1)C)O</smiles> is a member of the class of furans that is (2E)-2-ethylidenefuran-3(2H)-one carrying additional hydroxy and methyl substituents at positions 4 and 5 respectively. It has a role as a Saccharomyces cerevisiae metabolite. It is a cyclic ketone, an enol, an enone and a member of furans.
The molecule <smiles>C1=CC=C(C=C1)NC2=CC=CC=C2</smiles> is an aromatic amine containing two phenyl substituents. It has been used as a fungicide for the treatment of superficial scald in apples and pears, but is no longer approved for this purpose within the European Union. It has a role as a carotogenesis inhibitor, an antioxidant, an EC 1.3.99.29 [phytoene desaturase (zeta-carotene-forming)] inhibitor and an antifungal agrochemical. It is an aromatic amine, a secondary amino compound and a bridged diphenyl fungicide.
The molecule <smiles>C1(=CC=CC=C1C(=O)OC(C)C)C(=O)O</smiles> is A phthalic acid monoester obtained by formal condensation of one of the carboxy groups of phthalic acid with the hydroxy group of isopropanol. It has the role of anti-estrogen. It has the role of human xenobiotic metabolite. Its functional parent is propan-2-ol.  It is also related to or classified as isopropyl ester . It is also related to or classified as phthalic acid monoester.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=C(ON=C3C)C)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is 1-(3,5-dimethyl-4-isoxazolyl)-3-[(4S,7S,8R)-8-methoxy-4,5,7,10-tetramethyl-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=C(C(=C1)C(=O)O)C(=O)[O-]</smiles> is a phthalate that is the conjugate base of phthalic acid. It has a role as a human xenobiotic metabolite. It is a conjugate base of a phthalic acid. It is a conjugate acid of a phthalate(2-).
The molecule <smiles>CC(C)C(=O)c1c(O)c2CC(Oc2c2c(cc(=O)oc12)-c1ccccc1)C(C)(C)O</smiles> is A furanocoumarin that is 2,3-dihydro-7H-furo[2,3-f]chromen-7-one substituted by a hydroxy group at position 4, a 2-hydroxypropan-2-yl group at position 2, a 2-methylpropanoyl group at position 5 and a phenyl group at position 9. Isolated from the bark of Ochrocarpos punctatus, it exhibits cytotoxicity against the A2780 ovarian cancer cell line. 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 phenols . It is also related to or classified as furanocoumarin.
The molecule <smiles>COC1=CC(=C(C=C1)N)[N+](=O)[O-]</smiles> is a substituted aniline that is 3-nitroanisole in which the hydrogen para to the methoxy group is replaced by an amino group. It is a member of 3-nitroanisoles and a substituted aniline.
The molecule <smiles>C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2C[C@H]([C@]4([C@@]3(CC[C@@H]4C5=COC(=C5)[O-])O)C)O)O</smiles> is conjugate base of digoxigenin; major species at pH 7.3. It is a 12beta-hydroxy steroid, a 14beta-hydroxy steroid, a 3beta-hydroxy steroid and a 3beta-sterol. It is a conjugate base of a digoxigenin.
The molecule <smiles>CN(N=O)C(=O)OC1=CC=CC2=CC=CC=C12</smiles> is A nitroso compound that is carbaryl in which the amino hydrogen is substituted by a nitroso group. It has the role of mutagen. It has the role of carcinogenic agent. Its functional parent is carbaryl. It is also related to or classified as carbamate ester, naphthalenes, nitroso compound.
The molecule <smiles>C(=N)C(=O)O</smiles> is a dehydroamino acid derived from glycine. It has a role as an Escherichia coli metabolite. It is a dehydroamino acid and an imine. It is a conjugate acid of a dehydroglycinate. It is a tautomer of a dehydroglycine zwitterion.
The molecule <smiles>C(=O)([O-])P(=O)(O)[O-]</smiles> is a organophosphonate oxoanion obtained by deprotonation of the carboxy and one of the ohopsphonate OH groups of phosphonoformic acid. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is an organophosphonate oxoanion and a monocarboxylic acid anion. It is a conjugate base of a phosphonoformic acid. It is a conjugate acid of a phosphonatoformate.
The molecule <smiles>C1(=CC=CC=C1C(=O)OCCCCCCCC(C)C)C(=O)O</smiles> is A phthalic acid monoester obtained by formal condensation of one of the carboxy groups of phthalic acid with the hydroxy group of isodecanol. It has the role of human xenobiotic metabolite. It has the role of bacterial xenobiotic metabolite. It has the role of rat metabolite. It is also related to or classified as phthalic acid monoester.
The molecule <smiles>N([C@@H](CCP(=O)(C)[O-])C([O-])=O)C(C)=O</smiles> is an N-acetylphosphinatothricinate(2-) obtained by deprotonation of carboxylic acid and phosphinate functions of N-acetyl-L-phosphinothricin; major species at pH 7.3. It is also related to or classified as N-acetylphosphinothricin(2-) .
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)CC4=CC=CC=C4C(=O)O</smiles> is 2-[[(4R,7R,8S)-14-[[cyclopropyl(oxo)methyl]amino]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-5-yl]methyl]benzoic acid. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O[C@]12[C@@](NC)(C[C@]3(C1(C)C)C=4C(NC3=O)=C(C=CC4)C(=O)C5OC5(C)C)CN6[C@@](C2)(C[C@H](OC(=O)[C@@H](N(C)C)C(C)C)C[C@@H]6C)[H]</smiles> is citrinadin A. Its functional parent is delta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CC[C@H](C)C(=O)c1c(O)c2c(cc(=O)oc2c2cc(oc12)C(C)(C)OC)-c1ccccc1</smiles> is A furanocoumarin that is 2H-furo[2,3-h]chromen-2-one substituted by a hydroxy group at position 5, 2-methoxypropan-2-yl group at position 8, a 2-methylbutanoyl 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 the role of metabolite. It has the role of antineoplastic agent.  It is also related to or classified as phenols . It is also related to or classified as furanocoumarin.
The molecule <smiles>C1C(C(=O)C2=C(C=C(C=C2O1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)C4=CC=C(C=C4)O</smiles> is a hydroxyisoflavanone that is dihydrogenistein in which the phenolic hydrogen at position 7 has been replaced by a beta-D-glucosyl residue. It has a role as a plant metabolite. It is a beta-D-glucoside, a hydroxyisoflavanone and a monosaccharide derivative. It derives from a dihydrogenistein.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)O)CO)O)O)O)O</smiles> is a disaccharide that is beta-D-glucopyranose in which the hydroxy group at position 3 has been converted into the corresponding alpha-L-fucopyranoside. It derives from an alpha-L-fucose and a beta-D-glucose.
The molecule <smiles>CN1[C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)[C@H](CO)C4=CC=CC=C4.O.O.O.Br</smiles> is a hydrate that is the trihydrate form of scopolamine hydrobromide. It has a role as a mydriatic agent, a muscarinic antagonist, an anaesthesia adjuvant, an antispasmodic drug and an antiemetic. It contains a scopolamine hydrobromide (anhydrous).
The molecule <smiles>O=C\C(=N\CC(O)=O)\CC/C=C/CC</smiles> is 1,5-octadienoylglycine. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C=1(C=C(C=C(C1O[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO)OC)/C=C/C(=O)[O-])OC</smiles> is A monocarboxylic acid anion resulting from the deprotonation of the carboxy group of 4-O-beta-D-glucosyl-trans-sinapic acid. The major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>[H+].[Cl-].CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc12</smiles> is the hydrochloride salt of chlorpromazine. It has the role of anticoronaviral agent. It has the role of phenothiazine antipsychotic drug. It is also related to or classified as hydrochloride, phenothiazines.
The molecule <smiles>C1=C(C(=C(C(=C1I)NC(=O)CCCCC(=O)NC2=C(C=C(C(=C2I)C([O-])=O)I)I)I)C([O-])=O)I</smiles> is A dicarboxylic acid anion that is the conjugate base of adipiodone arising from deprotonation of the two carboxy groups; major species at pH 7.3. It is also related to or classified as dicarboxylic acid anion.
The molecule <smiles>CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@H](C[C@@]21C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A ginsenoside found in Panax ginseng and Panax japonicus var. major that is dammarane which is substituted by hydroxy groups at the 3beta, 6alpha, 12beta and 20 pro-S positions, in which the hydroxy group at position 6 has been converted to the corresponding beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranoside, and in which a double bond has been introduced at the 24-25 position. It has the role of antineoplastic agent. It has the role of apoptosis inducer. It has the role of plant metabolite. It is also related to or classified as 3beta-hydroxy-4,4-dimethylsteroid . It is also related to or classified as beta-D-glucoside .      It is also related to or classified as 3beta-hydroxy steroid . It is also related to or classified as tetracyclic triterpenoid, 12beta-hydroxy steroid, 20-hydroxy steroid, disaccharide derivative, ginsenoside.
The molecule <smiles>[O-]C(C[C@H](C([H])=O)O)=O</smiles> is an aldehydic acid anion resulting from the deprotonation of the carboxy group of (R)-3-hydroxy-4-oxobutanoic acid. It is also related to or classified as oxo monocarboxylic acid anion, aldehydic acid anion.
The molecule <smiles>[H][C@@]1(CC[C@@]2(C)[C@@]1([H])CC[C@@]1([H])[C@@]3(C)CCCC(C)(C)[C@]3([H])CC[C@]21C)[C@H](C)CCCC(C)C</smiles> is protostane. It is also related to or classified as triterpene . It is also related to or classified as terpenoid fundamental parent.
The molecule <smiles>CC([C@@H]1CC[C@]2([C@]1(CCC(C)=CCCC(C)=CCCC(C=C2)=C)[H])C)C</smiles> is A sesterterpene that is produced by a sesterterpene synthase from Streptomyces violens. It has the role of bacterial metabolite.  It is also related to or classified as sesterterpene . It is also related to or classified as bicyclic compound, polycyclic olefin.
The molecule <smiles>CC(C)[C@H]1CC[C@]2(C1=CC3[C@]4([C@H](CCC=C4C)C)CC[C@H](C)[C@@]3([H])C2)C</smiles> is A sesterterpene that is produced by a sesterterpene synthase from Streptomyces violens. It has the role of bacterial metabolite.  It is also related to or classified as sesterterpene . It is also related to or classified as organic tetracyclic compound, polycyclic olefin.
The molecule <smiles>OC(=O)C\N=C(\NC(c1ccccc1)c1ccccc1)Nc1ccc(cc1)C#N</smiles> is A trisubstituted guanidine, carrying 4-cyanophenyl, diphenylmethyl and carboxymethyl substituents, which is known to act as a highly potent sweetening agent. It has the role of sweetening agent. It has the role of epitope. It is also related to or classified as glycine derivative, guanidines.
The molecule <smiles>[H][C@@]12\C=C\C(=C)CCC\C(C)=C\CC\C(C)=C\C[C@@]1(C)CC[C@@H]2C(C)C</smiles> is A sesterterpene that is produced by the fungal chimeric terpene synthase, PTTS036. It has the role of fungal metabolite. It is also related to or classified as sesterterpene . It is also related to or classified as polycyclic olefin, carbobicyclic compound.
The molecule <smiles>[H]C(C)=NN</smiles> is acetaldehyde hydrazone. Its functional parent is acetaldehyde. It is also related to or classified as hydrazone .
The molecule <smiles>C=1N(C(N=C(C1)N)=O)[C@@H]2O[C@@H]([C@H]([C@H]2O)O)COP(OP(O[C@@H]3[C@@H]([C@H](C([C@H](O3)C)=O)O)O)(=O)[O-])(=O)[O-]</smiles> is A CDP-4-dehydro-6-deoxy-D-glucose(2-) in which the anomeric centre of the deoxyglucose fragment has alpha-configuration. It is also related to or classified as CDP-4-dehydro-6-deoxy-D-glucose(2-) .
The molecule <smiles>O1C(=O)C=2[C@]3([C@H]4[C@H](C=C5C3(O[C@@](C4)(C(CC/C=C/C)=O)[H])OC([C@@]5(CC2C1=O)CC(=O)[O-])=O)CCCCC/C=C/C)[H]</smiles> is major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>C1NCSCN1</smiles> is 1,3,5-thiadiazinane. It is also related to or classified as saturated organic heteromonocyclic parent, thiadiazinane.
The molecule <smiles>O=C1N[C@@H](C(=O)N2[C@@]1(O)CCC2)C(OC)C</smiles> is Ophiocoramide. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.