mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCCCCCCCCCCCCCCCCC[C@@H](C[C@@H](CCCC[C@@H](C)[C@H](CC)OC)O)O</smiles> is a lipid-based glycol consisting of (3S,4R)-3-methoxy-4-methylnonacosane having (9R)- and (11S)-hydroxy substituents; a characteristic constituent of the waxes of tubercule bacilli. It has a role as an epitope. It is a glycol and a lipid.
The molecule <smiles>C1(=N[C@@H](C=2N(C3=C1C=C(S3)CCC4=CC=C(C=C4)CC(C)C)C(=NN2)C)C)C=5C(Cl)=CC=CC5</smiles> is Israpafant. It is also related to or classified as organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>[H][C@@]12CC3=C(C(=O)c4c(O)cccc4[C@@]3(C)O)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C([O-])[C@H]2[NH+](C)C</smiles> is zwitterionic form of 12-dehydrotetracycline arising from transfer of a proton from the 2-hydroxy group to the adjacent tertiary amino group. It is also related to or classified as zwitterion .
The molecule <smiles>CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CCC2=C3C=CC4=C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)NC(N)=O</smiles> is A member of the class of ureas that is urea substituted by a (3beta,22E)-ergosta-4,6,8(14),22-tetraen-3-yl  group at position 1. Isolated from the fruit bodies of the fungus Chlorophyllum molybdites, it exhibits cytotoxicity against Kato III cells. It has the role of fungal metabolite. It is also related to or classified as ureas, ergostanoid.
The molecule <smiles>CC1C2=C(CC(O1)CC(=O)O)C3=C4C(=C5N3C(CC5)C(C)O)C=CC(=O)C4=C2O</smiles> is an organic heteropentacyclic compound that is isolated from Streptomyces sp. A54238. It exhibits inhibitory efficacy against the growth of human tumour cells. It has a role as a metabolite, an antimicrobial agent and an antineoplastic agent. It is an organic heteropentacyclic compound, a member of phenols, a secondary alcohol, a cyclic ether, an organonitrogen heterocyclic compound, an enone, an oxo monocarboxylic acid and an aromatic ketone.
The molecule <smiles>O=C1N[C@H](C(=O)N[C@H]1CO)CC=2C3=C(C(=CC(=C3)CC=C(C)C)CC=C(C)C)NC2C(C=C)(C)C</smiles> is Cristatumin B. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CC(C)C(=O)O[C@H]1[C@H](C)OC(=O)[C@H](COC(=O)[C@@H]1Cc1ccccc1)NC(=O)c1ncccc1O</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-pyridine-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 the role of antimicrobial agent. It has the role of antifungal agent. It has the role of bacterial metabolite. It is also related to or classified as lactone . It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as monohydroxypyridine, aromatic amide.
The molecule <smiles>C1=CC=C(C(=C1)C(=O)C[C@H](C(=O)O)N)N</smiles> is a kynurenine that has D configuration. It has a role as a human metabolite. It is a kynurenine and a D-alpha-amino acid. It is an enantiomer of a L-kynurenine.
The molecule <smiles>C=1N(C(N=C(C1)N)=O)[C@@H]2O[C@@H]([C@H]([C@H]2O)O)COP(OP(OC[C@@H](CO)O)(=O)[O-])(=O)[O-]</smiles> is an organophosphate oxoanion arising from deprotonation of the diphosphate OH groups of CDP-glycerol; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>O=C1OC(C2=CC=C(OC)C=C2)=CC3=C1C[C@]4(O)[C@@]5([C@](O)(C([C@@H](O)CC5)(C)C)CC[C@]4(O3)C)C</smiles> is Arisugacin M. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>COc1ccnc(C(=O)NC2COC(=O)C(Cc3ccccc3)C(OC(=O)C(\C)=C\C)C(C)OC2=O)c1O</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 a (2-methylbut-2-enoyl)oxy group at position 7. It is isolated from the mycelia cake of Streptomyces sp. 517-02 and exhibits potent antifungal activity. It has the role of antimicrobial agent. It has the role of antifungal agent. It has the role of bacterial metabolite. It is also related to or classified as lactone . It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as aromatic ether, monohydroxypyridine, aromatic amide.
The molecule <smiles>CC(=O)N[C@H]1[C@H](O[C@@H]([C@H](C1=O)O)C(=O)O)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O</smiles> is a UDP-amino sugar having 2-acetamido-3-amino-2,3-dideoxy-alpha-D-ribo-hex-3-uloseuronic acid as the amino sugar component. It is an UDP-amino sugar and a secondary alpha-hydroxy ketone. It derives from a D-glucuronic acid. It is a conjugate acid of an UDP-2-acetamido-2-deoxy-alpha-D-ribo-hex-3-uluronate(3-).
The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is A linear amino hexasaccharide comprised of beta-D-galactose, N-acetyl-beta-D-glucosamine, alpha-D-mannose, beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-beta-D-glucosamine residues linked sequentially (1->4), (1->2), (1->3), (1->4) and (1->4). It has the role of epitope. It is also related to or classified as glucosamine oligosaccharide, amino hexasaccharide.
The molecule <smiles>COc1ccnc(C(=O)N[C@H]2COC(=O)C(Cc3ccccc3)[C@@H](OC(=O)C(C)C)C(C)OC2=O)c1O</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 the role of antimicrobial agent. It has the role of antifungal agent. It has the role of bacterial metabolite. It is also related to or classified as lactone . It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as aromatic ether, monohydroxypyridine, aromatic amide.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCCCCCC(=O)O)O)O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (14R)-14-hydroxypentadecanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (14R)-14-hydroxypentadecanoic acid. It is a conjugate acid of an ascr#26(1-).
The molecule <smiles>[NH3+]CCS([O-])(=O)=O</smiles> is the zwitterion formed from taurine by transfer of a proton from the sulfonyl to the amino group.  It is the major species existing at physiological pH. It is also related to or classified as zwitterion .
The molecule <smiles>[H][C@]12CCN3C(=O)[C@@]([H])(C(=O)[C@H]4[C@@H](C)C=C[C@@]5(C)CCCC[C@]45C)[C@]([H])(OC1=O)[C@]23O</smiles> is an organic heterotricyclic compound that incorporates a lactam and a gamma-lactone as part of the cyclic system which in turn is attached to a (2,4a,8a-trimethyl-octahydronaphthalen-1-yl)carbonyl group at position 7. It is isolated from Acremonium sp. KY4917 and exhibits antibacterial activity. It has the role of metabolite. It has the role of antimicrobial agent. It has the role of antibacterial agent. It has the role of antineoplastic agent.  It is also related to or classified as ketone . It is also related to or classified as lactam . It is also related to or classified as tertiary alcohol .  It is also related to or classified as gamma-lactone . It is also related to or classified as octahydronaphthalenes, organic heterotricyclic compound.
The molecule <smiles>CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CC(=O)N)O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of malonamic acid. It derives from a malonamic acid.
The molecule <smiles>O=C1OC(C2=CC=C(OC)C=C2)=CC3=C1C[C@]4(O)[C@@]5([C@](O)(C(C(=O)C[C@H]5O)(C)C)CC[C@]4(O3)C)C</smiles> is Arisugacin N. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>[H]C(=O)C=C(C)CCC=C(C)CCC=C(C)C</smiles> is farnesal.  It is also related to or classified as enal . It is also related to or classified as farnesane sesquiterpenoid.
The molecule <smiles>[H][C@]12CC[C@@]3(C)[C@@H](OC(=O)C[C@@]3([H])[C@@]11CC3[C@H](OC(=O)C(\C)=C\C)C(C)(C)[C@H](CC(=O)OC)[C@]2(C)[C@@]3(O)O1)c1ccoc1</smiles> is A limonoid isolated from Xylocarpus granatum and has been shown to exhibit antineoplastic activity. It has the role of metabolite. It has the role of antineoplastic agent. It is also related to or classified as delta-lactone .  It is also related to or classified as methyl ester .    It is also related to or classified as enoate ester . It is also related to or classified as furans, bridged compound, organic heteropentacyclic compound, limonoid.
The molecule <smiles>C1=CC(=C2C(=C1O)OC3=CC(=CC(=C3C2=O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O</smiles> is a beta-D-glucoside that is bellidin in which a beta-D-glucopyranosyl residue is attached at position O-8. A natural product found particularly in Gentiana campestris and Gentiana germanica. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor and a metabolite. It is a member of xanthones and a beta-D-glucoside. It derives from a bellidin.
The molecule <smiles>CC(=C)CC(=O)SCCNC(=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 A hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-methylbut-3-enoic acid. Its functional parent is coenzyme A. It is also related to or classified as monounsaturated fatty acyl-CoA, methyl-branched fatty acyl-CoA, short-chain fatty acyl-CoA.
The molecule <smiles>[H][C@@]12CO[C@@]3([H])[C@]4([H])CC\C(C)=C\CC(C)(C)\C=C\C[C@@]4(C)OC(=C(O)C1=O)[C@@]23[H]</smiles> is A sesquiterpenoid based on a humulene skeleton. It is isolated from Sarocladium strictum and has been shown to exhibit inhibitory activity against GABA receptor. It has the role of metabolite. It has the role of GABA antagonist.    It is also related to or classified as enone . It is also related to or classified as sesquiterpenoid, cyclic ether, organic heterotetracyclic compound.
The molecule <smiles>C1=CC(=C(C=C1[C@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)[O-])O)O)O</smiles> is the conjugate base of (+)-epitaxifolin arising from selective deprotonation of the 7-OH group; major species at pH 7.3. It is a conjugate base of a (+)-epitaxifolin.
The molecule <smiles>CO[C@H]1[C@@H](CC(=O)O[C@H](C)C\C=C\C=C\[C@H](O[C@H]2CC[C@@H]([C@H](C)O2)N(C)C)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@@H]([C@H]1O)N(C)C)OC(C)=O</smiles> is A macrolide antibiotic produced by various Streptomyces species. It has the role of antimicrobial agent. It has the role of antibacterial drug. It has the role of bacterial metabolite. It is also related to or classified as aldehyde . It is also related to or classified as macrolide . It is also related to or classified as ether . It is also related to or classified as acetate ester . It is also related to or classified as tertiary amino compound, disaccharide derivative.
The molecule <smiles>CC1=CC(=C(C2=CC(=C(C=C2)N)C)C3=CC(=C(C=C3)N)C)C=CC1=[NH2+]</smiles> is an iminium ion obtained by protonation of the imino group of new fuchsin free base. It is a conjugate acid of a new fuchsin free base.
The molecule <smiles>COc1cc(O)c(CC(O)C(C)=C)c(O)c1C(=O)\C=C\c1ccc(O)cc1</smiles> is A member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 4, 2' and 4', a methoxy group at position 6' and a 2-hydroxy-3-methylbut-3-en-1-yl group at position 3'. It has been isolated as a racemate from Humulus lupulus and has been shown to exhibit inhibitory activity against NO production. It has the role of metabolite. It has the role of EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is also related to or classified as chalcones .   It is also related to or classified as secondary alcohol . It is also related to or classified as polyphenol, aromatic ether.
The molecule <smiles>C/C/1=C/2\\[C@@]([C@@H](C(=N2)/C=C\\3/C([C@@H](C(=N3)/C(=C\\4/[C@]([C@H]([C@@H]([N-]4)[C@]5([C@@]([C@@H](C1=N5)CCC(=O)O)(C)CC(=O)O)C)CC(=O)O)(C)CCC(=O)O)/C)CCC(=O)O)(C)C)CCC(=O)O)(C)CC(=O)O.[Co+2]</smiles> is a cobalt-corrinoid heptacarboxylic acid with 8 methyl groups at positions 1, 2, 5, 7, 12, 15, 17; -CH2COOH groups at positions 2, 7, 18; -CH2CH2COOH groups at positions 3, 8, 13, 17; and divalent cobalt centred among the four nitrogens. It is a part of the vitamin B12 structure. It is a cobalt-corrinoid heptacarboxylic acid and a cobyrinic acid. It derives from a hydrogenobyrinic acid. It is a conjugate acid of a cob(II)yrinate(6-).
The molecule <smiles>O[C@@H]1CO[C@H](OP([O-])([O-])=O)[C@H](O)[C@H]1O</smiles> is dianion of alpha-D-xylose 1-phosphate arising from deprotonation of both OH groups of the phosphate. Its functional parent is alpha-D-xylose. It is also related to or classified as monosaccharide 1-phosphate(2-) . It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>O=C[C@H](O)[C@H](O)[C@H](O[C@H]1O[C@H]([C@@H](O[C@H]2O[C@H]([C@@H](O[C@H]3O[C@@H]([C@@H](O[C@H]4O[C@@H]([C@@H](N[C@@H]5[C@H](O)[C@@H](O)[C@H](O)[C@H]([C@H]5O)CO)[C@@H]([C@H]4O)O)C)[C@@H]([C@H]3O)O)CO)[C@@H]([C@@H]2O)O)CO)[C@@H]([C@H]1O)O)CO)[C@H](O)CO</smiles> is Oligostatin D. It is also related to or classified as glycoside . It is also related to or classified as amino cyclitol.
The molecule <smiles>Cl[C@@H]1C=C2C(=O)C3=C(O)C4=C(O)C=C3C([C@]2(CC=C(CC=C(C4)CO)C)OC1(C)C)=O</smiles> is Napyradiomycin A. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>COc1cc2OC(C)(C)C(O)Cc2c(O)c1C(=O)\C=C\c1ccc(O)cc1</smiles> is A member of the class of chalcones that is (2E)-1-(3,4-dihydro-2H-chromen-6-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one substituted by hydroxy groups at position 3 and 5, a methoxy group at position 7 and geminal methyl groups at position 2. It has been isolated as a racemate from Humulus lupulus and has been shown to exhibit inhibitory activity against nitric oxide production. It has the role of metabolite. It has the role of EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is also related to or classified as chalcones . It is also related to or classified as polyphenol, aromatic ether.
The molecule <smiles>CCC1=C(C(=CC=C1)CC)N(COC)C(=O)CCl</smiles> is an aromatic amide that is N-(2,6-diethylphenyl)acetamide substituted by a methoxymethyl group at at the nitrogen atom while one of the hydrogens of the methyl group has been replaced by a chlorine atom. It has a role as a herbicide, an environmental contaminant and a xenobiotic. It is an organochlorine compound, a monocarboxylic acid amide and an aromatic amide. It derives from a N-phenylacetamide.
The molecule <smiles>O[C@H]1COC(OP(O)(O)=O)[C@H](O)[C@H]1O</smiles> is L-arabinose 1-phosphate. Its functional parent is L-arabinose. It is also related to or classified as arabinose phosphate.
The molecule <smiles>COc1cc(O)c(CC(O)C(C)(C)OC)c(O)c1C(=O)\C=C\c1ccc(O)cc1</smiles> is A member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 4, 2' and 4', a methoxy group at position 6' and a 2-hydroxy-3-methoxy-3-methylbutyl group at position 3'. It has been isolated as a racemate from Humulus lupulus and has been shown to exhibit inhibitory activity against NO production. It has the role of metabolite. It has the role of EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is also related to or classified as chalcones .   It is also related to or classified as secondary alcohol . It is also related to or classified as polyphenol, aromatic ether.
The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](OC([C@@H]([C@H]2O)O)O)CO)O)O)O)O</smiles> is a glycosylglucose disaccharide, found most notably in milk, that consists of D-galactose and D-glucose fragments bonded through a beta-1->4 glycosidic linkage. The glucose fragment can be in either the alpha- or beta-pyranose form, whereas the galactose fragment can only have the beta-pyranose form. It has a role as a human metabolite.
The molecule <smiles>O(P(OP(O[C@H]1O[C@@H]([C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]2O[C@@H]([C@H]([C@@H]([C@@H]2NC(=O)C)O)O)CO)CO)([O-])=O)([O-])=O)C/C=C(/C)\CC/C=C(/C)\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C</smiles> is an N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate(2-) in which the anomeric centre connected to the diphosphate group has alpha-configuration. It is also related to or classified as N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate(2-) .
The molecule <smiles>CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@@H](NC(C)=O)C(O[C@@H]1CO)OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C</smiles> is the dianion resulting from the removal of two protons from the diphosphate group of N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>COc1cc(O)c(CC=C(C)C)c(O)c1C(=O)CCc1ccc(O)cc1</smiles> is A member of the class of dihydrochalcones that is the alpha,beta-dihydro derivative of xanthohumol. Isolated from Humulus lupulus, it exhibits inhibition of NO production. It has the role of metabolite. It has the role of EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is also related to or classified as polyphenol, aromatic ether, dihydrochalcones.
The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)CCNCCSSCCNCCC3=CNC4=CC=CC=C43</smiles> is an organic disulfide composed of two molecules of 2-{[2-(1H-indol-3-yl)ethyl]amino}ethane-1-thiol linked together via a disulfide bond. It is a glucose-6-phosphate dehydrogenase (G6PD) activator which reduces oxidative stress in cells and zebrafish. It is an organic disulfide, a member of indoles and a secondary amino compound.
The molecule <smiles>[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]45C=N[C@@H](C)[C@@]4([H])CC[C@@]35[H])[C@@]1(C)CC[C@H](N)C2</smiles> is A steroid alkaloid isolated from Wrightia javanica and has been shown to exhibit antineoplastic activity. It has the role of metabolite. It has the role of antineoplastic agent. It is also related to or classified as steroid alkaloid, organonitrogen heterocyclic compound, organic heteropentacyclic compound, primary amino compound.
The molecule <smiles>CC(=O)N1CCCC(=C1)[C@H]2CCCCN2</smiles> is a piperidine alkaloid that is piperidine substituted by a 1-acetyl-1,4,5,6-tetrahydropyridin-3-yl group at position 2 (the 2R-stereoisomer). It has a role as a plant metabolite and a teratogenic agent. It is a piperidine alkaloid, a N-acylpiperidine and a member of acetamides.
The molecule <smiles>[H][C@@]1(CC[C@]2(O)[C@]3([H])CCC4=C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)c1ccc(=O)oc1</smiles> is scillarenin. Its functional parent is bufanolide. It is also related to or classified as 3beta-hydroxy steroid . It is also related to or classified as 14beta-hydroxy steroid.
The molecule <smiles>CC(CC1=CC(=C(C=C1OC)I)OC)N</smiles> is an organoiodine compound that is amphetamine bearing two methoxy substituents at positions 2 and 5 as well as an iodo substituent at position 4. It is an organoiodine compound, a dimethoxybenzene and a member of amphetamines. It derives from an amphetamine.
The molecule <smiles>CC1=C(C)C(=O)O[C@H](C1)[C@](C)(O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H]4O[C@]44[C@@H](O)C=CC(=O)[C@]4(C)[C@H]3CC[C@]12C</smiles> is A withanolide that is the 17alpha-hydroxy derivative of withanolide D. Isolated from Tubocapsicum anomalum and Withania somnifera, it exhibits cytotoxic activity. It has the role of antineoplastic agent. Its functional parent is withanolide D.  It is also related to or classified as delta-lactone . It is also related to or classified as tertiary alcohol .  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 epoxy steroid, 17alpha-hydroxy steroid, 20-hydroxy steroid, ergostanoid, 4-hydroxy steroid, withanolide.
The molecule <smiles>CC1=CC(=C(C(=C1C(=O)C2=C(C=CC(=C2C)Br)OC)OC)OC)OC</smiles> is a member of the class of benzophenones that is benzophenone in which one of the phenyl groups is substituted by methoxy groups at positions 2, 3, and 4 and by a methyl group at position 6, while the other is substituted at positions 2, 3, and 6 by methyl, bromine, and methoxy groups, respectively. A fungicide with protectant and curative properties, it is used for the control of powdery mildew in cereals and grape vines. It has a role as an antifungal agrochemical. It is a member of benzophenones, an aromatic ether, an organobromine compound and an aryl phenyl ketone fungicide.
The molecule <smiles>O=C[C@H](O)[C@@H](O)[C@@H](O[C@H]1O[C@H]([C@@H](O[C@H]2O[C@H]([C@@H](O[C@H]3O[C@H]([C@@H](O[C@H]4O[C@H]([C@H](N[C@H]5[C@H](O)[C@@H](O)[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@@H]([C@H]6O)O)CO)[C@@H]([C@H]5O)CO)[C@@H]([C@@H]4O)O)C)[C@@H]([C@H]3O)O)CO)[C@@H]([C@@H]2O)O)CO)[C@@H]([C@H]1O)O)CO)[C@H](O)CO</smiles> is Oligostatin E. It is also related to or classified as glycoside . It is also related to or classified as amino cyclitol.
The molecule <smiles>[H][C@@]1(CC(C)=C(C)C(=O)O1)[C@@H](C)[C@@]1(O)CC[C@@]2([H])[C@]3([H])C[C@@]4([H])O[C@]44[C@@H](O)C=CC(=O)[C@]4(C)[C@@]3([H])CC[C@]12C</smiles> is A  withanolide that is 5,6:22,26-diepoxyergosta-2,24-diene-1,26-dione substituted by hydroxy groups at positions 4 and 17 (the 4beta,5beta,6beta,22R stereoisomer). Isolated from Tubocapsicum anomalum, it exhibits cytotoxic activity. It has the role of antineoplastic agent.  It is also related to or classified as delta-lactone . It is also related to or classified as tertiary alcohol .  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 epoxy steroid, 17alpha-hydroxy steroid, ergostanoid, 4-hydroxy steroid, withanolide.
The molecule <smiles>CCC(=O)OCC(COC(=O)CC)OC(=O)CC</smiles> is a triglyceride obtained by formal acylation of the three hydroxy groups of glycerol by propionic acid. It has a role as a flavouring agent. It is a triglyceride and a propanoate ester.
The molecule <smiles>O(P(OP(O[C@H]1O[C@@H]([C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2NC(=O)C)O)OP(OC[C@@H](CO)O)([O-])=O)CO)CO)([O-])=O)([O-])=O)C/C=C(/C)\CC/C=C(/C)\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate and diphosphate functions of 4-O-[(2R)-1-glycerylphosphonato]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl undecaprenyl diphosphate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>O(P(OP(O[C@H]1O[C@@H]([C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2NC(=O)C)O)OP(OC[C@@H](CO)O)(O)=O)CO)CO)(O)=O)(O)=O)C/C=C(/C)\CC/C=C(/C)\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C</smiles> is A polyprenyl glycosyl diphosphate having eleven prenyl units and with 4-O-[(2R)-1-glycerylphosphono]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosamine as the glycosyl fragment. It is a conjugate acid of 4-O-[(2R)-1-glycerylphosphonato]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl undecaprenyl diphosphate(3-). It is also related to or classified as polyprenyl phospho oligosaccharide.