anonymous041/ChEBI-Augmented huggingface dataset:
The molecule [NH4+].[NH4+].O[C@H]([C@@H](O)C([O-])=O)C([O-])=O [NH4+].[NH4+].O[C@H]([C@@H](O)C([O-])=O)C([O-])=O is an organic salt that is the diammonium salt of L-(+)-tartaric acid. It is also related to or classified as ammonium salt .
The molecule [C@@H]([C@H](C(=O)O)O)(C(=O)O)O is a tartaric acid. It is a conjugate acid of a L-tartrate(1-). It is an enantiomer of a D-tartaric acid.
The molecule OO is an inorganic peroxide consisting of two hydroxy groups joined by a covalent oxygen-oxygen single bond. It has a role as an oxidising agent, a disinfectant, an explosive, an antimicrobial agent, a cofactor, a human xenobiotic metabolite, an apoptosis inducer, a GABA antagonist, a neurotoxin, a genotoxin, a biomarker, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite, a mouse metabolite, a bleaching agent and an emetic. It is an inorganic peroxide and a member of reactive oxygen species. It is a conjugate acid of a hydrogenperoxide(1-).
The molecule CC(=O)O[C@H]1C[C@]2(COC(=O)C2)O[C@@]2(C)[C@@H](OC(C)=O)[C@H](OC(=O)c3cccnc3)[C@]3(C)[C@H](CCC=C3C)[C@@]12C CC(=O)O[C@H]1C[C@]2(COC(=O)C2)O[C@@]2(C)[C@@H](OC(C)=O)[C@H](OC(=O)c3cccnc3)[C@]3(C)[C@H](CCC=C3C)[C@@]12C is A diterpene alkaloid of group of neo-clerodanes isolated from the whole plants of Scutellaria barbata and has been shown to exhibit neoplastic activity. It has the role of antineoplastic agent . It has the role of plant metabolite .     It is also related to or classified as acetate ester  . It is also related to or classified as diterpene alkaloid , pyridine alkaloid , oxaspiro compound , organic heterotetracyclic compound .
The molecule C1C=COc2nccn12 C1C=COc2nccn12 is A member of the class of imidazo[2,1-b][1,3]oxazines resulting from the fusion of the bond between positions 2 and 1 of 1H-imidazole with the bond between positions 2 and 3 of 3,4-dihydro-2H-1,3-oxazine. It is also related to or classified as imidazo[2,1-b][1,3]oxazines .
The molecule C(C(=O)[O-])NCP(=O)(O)[O-] is an organophosphate oxoanion obtained by the deprotonation of the carboxy and one of the phosphate OH groups of glyphosate. It is a conjugate base of a glyphosate and a glyphosate(1-).
The molecule C[C@H]1CN(C(=O)C2=C(C=CC(=C2)C#N)OC[C@@H]3[C@@H](CC[C@@H](O3)CCN(C1=O)C)OC)C C[C@H]1CN(C(=O)C2=C(C=CC(=C2)C#N)OC[C@@H]3[C@@H](CC[C@@H](O3)CCN(C1=O)C)OC)C is LSM-38104. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C[C@]1(O)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2cccnc2)[C@]2(C)[C@H](CCC(=O)C2=C)[C@@]1(C)\C=C\C1=CC(=O)OC1 C[C@]1(O)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2cccnc2)[C@]2(C)[C@H](CCC(=O)C2=C)[C@@]1(C)\C=C\C1=CC(=O)OC1 is A diterpene alkaloid of group of neo-clerodanes isolated from the whole plants of Scutellaria barbata and has been shown to exhibit neoplastic activity. It has the role of antineoplastic agent . It has the role of plant metabolite .     It is also related to or classified as butenolide  . It is also related to or classified as diterpene alkaloid , pyridine alkaloid , benzoate ester , diterpene lactone .
The molecule [O-][N+](=O)c1cn2CCCOc2n1 [O-][N+](=O)c1cn2CCCOc2n1 is A member of the class of imidazo[2,1-b][1,3]oxazines in which the hydrogen at position 2 is substituted by a nitro group and in which the oxazine ring is fully saturated. It is also related to or classified as imidazo[2,1-b][1,3]oxazines , bicyclic nitroimidazole , C-nitro compound .
The molecule C[C@@H]1C[C@@H]([C@@H]([C@@]2([C@]13[C@@H]([C@@H](C[C@@H]2OC(=O)C4=CC=CC=C4)C(O3)(C)C)OC(=O)C5=CC=CC=C5)COC(=O)C)OC(=O)C)OC(=O)C6=CC=CC=C6 is a dihydroagarofuran sesquiterpenoid that is the 15-acetoxy derivative of orbiculin G. It is isolated from Microtropis japonica and exhibits antitubercular activity. It has a role as a metabolite and an antitubercular agent. It is a benzoate ester, a bridged compound, a cyclic ether, a dihydroagarofuran sesquiterpenoid and an organic heterotricyclic compound. It derives from an orbiculin G.
The molecule C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)OS(=O)(=O)O is a steroid sulfate that is the 3-sulfate of androsterone. It has a role as a human metabolite and a mouse metabolite. It is a 17-oxo steroid, a steroid sulfate and an androstanoid. It derives from an androsterone. It is a conjugate acid of an androsterone sulfate(1-). It derives from a hydride of a 5alpha-androstane.
The molecule [H][C@]12CC[C@H](O)C(=C)[C@]1(C)[C@@H](OC(=O)c1cccnc1)[C@H](OC(=O)c1ccccc1)[C@](C)(O)[C@]2(C)\C=C\C1=CC(=O)OC1 [H][C@]12CC[C@H](O)C(=C)[C@]1(C)[C@@H](OC(=O)c1cccnc1)[C@H](OC(=O)c1ccccc1)[C@](C)(O)[C@]2(C)\C=C\C1=CC(=O)OC1 is A diterpene alkaloid of group of neo-clerodanes isolated from the whole plants of Scutellaria barbata and has been shown to exhibit neoplastic activity. It has the role of metabolite . It has the role of antineoplastic agent .    It is also related to or classified as butenolide  . It is also related to or classified as diterpene alkaloid , pyridine alkaloid , benzoate ester .
The molecule CC(\C=C\C=C(C)\C=C\C=C(/C)C([O-])=O)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C CC(\C=C\C=C(C)\C=C\C=C(/C)C([O-])=O)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C is A monocarboxylic acid anion resulting from the deprotonation of the carboxy group of neurosporaxanthin. The major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .
The molecule CCCC[C@@H](/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)[O-])O is a 16-HETE(1-) that is the conjugate base of 16(S)-HETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 16(S)-HETE. It is an enantiomer of a 16(R)-HETE(1-).
The molecule C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@H]3CC[C@@H]([C@@H](O3)CN(C1=O)C)OC)C)OC C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@H]3CC[C@@H]([C@@H](O3)CN(C1=O)C)OC)C)OC is LSM-38124. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule [H][C@]12CC=C[C@](C)(O)[C@]1(C)[C@@H](OC(=O)c1cccnc1)[C@H](OC(=O)c1ccccc1)[C@](C)(O)[C@]2(C)\C=C\C1=CC(=O)OC1 [H][C@]12CC=C[C@](C)(O)[C@]1(C)[C@@H](OC(=O)c1cccnc1)[C@H](OC(=O)c1ccccc1)[C@](C)(O)[C@]2(C)\C=C\C1=CC(=O)OC1 is A  diterpene alkaloid of group of neo-clerodanes isolated from the whole plants of Scutellaria barbata and has been shown to exhibit neoplastic activity. It has the role of antineoplastic agent . It has the role of plant metabolite .     It is also related to or classified as butenolide  . It is also related to or classified as octahydronaphthalenes , diterpene alkaloid , pyridine alkaloid , benzoate ester .
The molecule CC(\C=C\C=C(C)\C=C\C1=C(C)C[C@H](CC1(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@H](CC1(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O CC(\C=C\C=C(C)\C=C\C1=C(C)C[C@H](CC1(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@H](CC1(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O is A beta-D-glucoside that is zeaxanthin in which both hydroxy groups have been converted to the corresponding glucosides. It is one of the most polar carotenoids found in nature (solubility in water is 800 ppm, compared with only 12.6 ppm for zeaxanthin itself). Its functional parent is zeaxanthin . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as carotenoid  .
The molecule 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[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)OS(=O)(=O)O)O)O)CO)O)NC(=O)C)O)O)O is an oligosaccharide sulfate that is 2-acetamido-beta-D-glucopyanose in which the hydroxy groups at positions 3 and 4 have been glycosylated by alpha-L-fucopyransyl and 4-O-sulfo-beta-D-galactopyranosyl groups, respectively. It is an oligosaccharide sulfate and an amino trisaccharide.
The molecule [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(CCCCCCCCCCCCCCC)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(CCCCCCCCCCCCCCC)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O is A saturated fatty acyl-CoA(4-) that is palmitoyl-CoA in which the phosphate and diphosphate groups have been deprotonated to give the corresponding tetra-anion. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as 3-substituted propionyl-CoA(4-)  . It is also related to or classified as saturated fatty acyl-CoA(4-)  . It is also related to or classified as long-chain fatty acyl-CoA(4-)  .
The molecule [H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](OCCc2ccc(O)c(O)c2)[C@@H]1O [H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](OCCc2ccc(O)c(O)c2)[C@@H]1O is A disaccharide derivative that consists of hydroxytyrosol in which the alcoholic hydroxy group is glycosylated with a 3-O-beta-D-glucopyranosyl-D-glucopyranosyl residue. Isolated from Picrorhiza scrophulariiflora, it exhibits antioxidant activity. It has the role of antioxidant . It has the role of metabolite . Its functional parent is hydroxytyrosol . It is also related to or classified as catechols  . It is also related to or classified as disaccharide derivative .
The molecule C\C(CCCC(C)(C)O)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\C)CCCC(C)(C)O C\C(CCCC(C)(C)O)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\C)CCCC(C)(C)O is A carotenol having the structure of 1,1',2,2'-tetrahydro-psi,psi-carotene with hydroxy functions at the 1 and 1' positions.  It is also related to or classified as diol  . It is also related to or classified as tertiary alcohol  . It is also related to or classified as carotenol .
The molecule COC1=C(C=C2C(=C1O)C(=O)C=C(O2)C3=CC=CC=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)[O-])O)O)O is the monocarboxylic acid anion that is the conjugate base of oroxylin A 7-O-beta-D-glucuronide. It is a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of an oroxylin A 7-O-beta-D-glucuronide.
The molecule C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@@H](C)CO)C)CN(C)CC4CC4 C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@@H](C)CO)C)CN(C)CC4CC4 is 1-[(3S,9R,10R)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2S)-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-(3,5-dimethyl-4-isoxazolyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C\C(CC[C@@H]1C(=C)C[C@@H](OC(=O)c2ccccc2)[C@@H]2[C@]1(C)CCC[C@@]2(C)C(O)=O)=C/CO C\C(CC[C@@H]1C(=C)C[C@@H](OC(=O)c2ccccc2)[C@@H]2[C@]1(C)CCC[C@@]2(C)C(O)=O)=C/CO is A diterpenoid isolated from Scoparia dulcis and has been shown to exhibit inhibitory activity against beta-glucuronidase from bovine liver. It has the role of metabolite . It has the role of EC 3.2.1.31 (beta-glucuronidase) inhibitor . It is also related to or classified as primary alcohol  . It is also related to or classified as diterpenoid  . It is also related to or classified as hydroxy monocarboxylic acid , benzoate ester , carbobicyclic compound .
The molecule CCCCCC[C@@H]([C@@H](C)O)n1cnc2c(N)ncnc12 CCCCCC[C@@H]([C@@H](C)O)n1cnc2c(N)ncnc12 is eHNA of absolute configuration 2R,3S. Selective inhibitor of cGMP-stimulated phosphodiesterase (PDE2) (IC50 = 0.8 - 4 mM). Also a potent inhibitor of adenosine deaminase. It has the role of EC 3.1.4.* (phosphoric diester hydrolase) inhibitor . It has the role of EC 3.5.4.4 (adenosine deaminase) inhibitor . It is also related to or classified as EHNA .
The molecule COC(=O)COC(=O)/C=C/C1=CC(=C(C=C1)O)O is a cinnamate ester obtained by the condensation of trans-caffeic acid with methyl hydroxyacetate. It is isolated from the leaves of Parthenocissus tricuspidata and exhibits antioxidant activity. It has a role as a radical scavenger and a plant metabolite. It is a cinnamate ester, a member of catechols and a methyl ester. It derives from a trans-caffeic acid and a glycolic acid.
The molecule OC(=O)CCCCCCCCCCC#CCCC=C OC(=O)CCCCCCCCCCC#CCCC=C is A straight-chain fatty acid that is heptadecanoic acid with a terminal double bond and a triple bond at position 12. Isolated from the twigs of Scleropyrum wallichianum, it exhibits antimycobacterial and antiplasmodial activities. It has the role of metabolite . It has the role of antimycobacterial drug . It has the role of antiplasmodial drug . It is also related to or classified as long-chain fatty acid  . It is also related to or classified as acetylenic fatty acid , straight-chain fatty acid .
The molecule [Na+].[Na+].[O-]S(=O)(=O)CCN1CCN(CC1)CCS([O-])(=O)=O [Na+].[Na+].[O-]S(=O)(=O)CCN1CCN(CC1)CCS([O-])(=O)=O is an organic salt, being the disodium salt of 2,2'-piperazine-1,4-diylbisethanesulfonic acid (PIPES), a buffering agent. It has the role of buffer . It is also related to or classified as organic sodium salt .
The molecule C1=CC=NC(=C1)C2=CC=CC=N2.C1=CC=NC(=C1)C2=CC=CC=N2.C1=CC=NC(=C1)C2=CC=CC=N2.[Ru+2] is a ruthenium coordination entity consisting of ruthenium(II) bound to three 2,2'-bipyridine units. It has a role as a fluorochrome. It contains a 2,2'-bipyridine.
The molecule C(=C/C(=O)C(=O)O)\\C=C/O is a muconic semialdehyde having a hydroxy substituent at the 2-position. It is a muconic semialdehyde and an alpha,beta-unsaturated monocarboxylic acid. It is a conjugate acid of a 2-hydroxy-6-oxohexa-2,4-dienoate.
The molecule Clc1cc(Cl)cc(c1)-c1ccccc1 Clc1cc(Cl)cc(c1)-c1ccccc1 is A dichlorobiphenyl that is 1,3-dichlorobenzene in which the hydrogen at position 5 has been replaced by a phenyl group. It is also related to or classified as dichlorobenzene  . It is also related to or classified as dichlorobiphenyl .
The molecule [H][C@]1(O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)O[C@H]1[C@@]([H])(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@@H](O)CO[C@H]1OC[C@H]1O[C@@]([H])(O[C@H]2CC[C@]3(C)C4=C(CC[C@@]3([H])[C@@]2(C)CO)[C@]2(C)CC[C@@]3(O[C@@H](C[C@H]3C)C(=O)CC)[C@@]2(C)CC4)[C@H](O)[C@@H](O)[C@@H]1O [H][C@]1(O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)O[C@H]1[C@@]([H])(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@@H](O)CO[C@H]1OC[C@H]1O[C@@]([H])(O[C@H]2CC[C@]3(C)C4=C(CC[C@@]3([H])[C@@]2(C)CO)[C@]2(C)CC[C@@]3(O[C@@H](C[C@H]3C)C(=O)CC)[C@@]2(C)CC4)[C@H](O)[C@@H](O)[C@@H]1O is A triterpenoid saponin isolated from Scilla scilloides and has been shown to exhibit anti-tumour activity. It has the role of antineoplastic agent . It has the role of plant metabolite . It is also related to or classified as primary alcohol  . It is also related to or classified as ketone  . It is also related to or classified as pentacyclic triterpenoid , oxaspiro compound , triterpenoid saponin , pentasaccharide derivative .
The molecule N1=CN(C=2N=C(N=C(C12)NC=3C=CC(=CC3)N4CCOCC4)OC=5C=6C=CC=CC6C=CC5)C7CCCCC7 N1=CN(C=2N=C(N=C(C12)NC=3C=CC(=CC3)N4CCOCC4)OC=5C=6C=CC=CC6C=CC5)C7CCCCC7 is A member of the class of purines that is purine substituted at C-2 by a 1-naphthyloxy group, at C-4 by a 4-morpholinophenylamino group, and at N-9 by a cyclohexyl group. It has the role of SMO receptor agonist . It has the role of osteogenesis regulator . It is also related to or classified as purines , aromatic ether , morpholines , secondary amino compound .
The molecule C[C@H](C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)OC[C@]2(CC[C@]3(CCC(=O)N3)CN2)C4=CC=CC=C4.Cl is a hydrochloride obtained by combining irinotecan with one molar equivalent of hydrochloric acid. Used (in the form of the hydrate) for the prevention of delayed nausea and vomiting associated with initial and repeat courses of emetogenic cancer chemotherapy. It has a role as an antiemetic and a neurokinin-1 receptor antagonist. It contains a rolapitant(1+).
The molecule C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)C(=O)NC4=CC=CC5=CC=CC=C54 C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)C(=O)NC4=CC=CC5=CC=CC=C54 is N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[(1-naphthalenylamino)-oxomethyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C([O-])=O CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C([O-])=O is an acyl-CoA oxoanion that is the pentaanion of oxalyl-CoA, arising from deprotonation of phosphate, diphosphate and carboxylic acid functions. It is also related to or classified as omega-carboxyacyl-CoA(5-)  .
The molecule [H][C@]12Cc3cc(\C=C\c4cc(O)c5CC(O)C(C)(C)Oc5c4)cc(OC)c3O[C@]1(C)C[C@@H](O)[C@@H](O)C2(C)C [H][C@]12Cc3cc(\C=C\c4cc(O)c5CC(O)C(C)(C)Oc5c4)cc(OC)c3O[C@]1(C)C[C@@H](O)[C@@H](O)C2(C)C is A stilbenoid isolated from  Macaranga alnifolia and has been shwon to exhibit cytotoxic activity. 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 chromanes , stilbenoid , organic heterotricyclic compound .
The molecule [NH4+].[H]C([O-])=O [NH4+].[H]C([O-])=O is the ammonium salt of formic acid. It has the role of buffer . Its functional parent is formic acid . It is also related to or classified as ammonium salt .
The molecule C[C@@H]1[C@@H]2C[C@]([C@@H](/C=C/C=C(/CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)C[C@@H]([C@]4([C@H]1O4)C)OC(=O)[C@H](C)N(C)C(=O)CCS)C)\\C)OC)(NC(=O)O2)O is an organic heterotetracyclic compound and 19-membered macrocyclic lactam that is maytansine in which one of the hydrogens of the terminal N-acetyl group is replaced by a sulfanylmethyl group. It has a role as an antineoplastic agent and a tubulin modulator. It is an alpha-amino acid ester, a carbamate ester, an epoxide, an organic heterotetracyclic compound, an organochlorine compound, a thiol and a maytansinoid. It derives from a maytansine.
The molecule C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=CC=C3 C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=CC=C3 is N-[(3S,9S,10R)-9-[[benzenesulfonyl(methyl)amino]methyl]-12-[(2S)-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]-4-(dimethylamino)butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CCCCC(=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 CCCCC(=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 is an acyl-CoA(4-) that is the tetranion of pentanoyl-CoA, arising from deprotonation of phosphate and diphosphate functions. It is also related to or classified as short chain fatty acyl-CoA(4-)  . It is also related to or classified as acyl-CoA(4-)  .
The molecule CN1CC[C@H]2CC[C@H]([C@@H](O2)COC3=C(C=C(C=C3)C#N)C(=O)N(C[C@@H](CC1=O)C4=CC=CC=C4)C)OC CN1CC[C@H]2CC[C@H]([C@@H](O2)COC3=C(C=C(C=C3)C#N)C(=O)N(C[C@@H](CC1=O)C4=CC=CC=C4)C)OC is LSM-38127. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule [H][C@]12Cc3cc(cc(O)c3O[C@]1(C)CC[C@@H](O)C2(C)C)\C=C\c1cc(O)c(CC=C(C)C)c(O)c1 [H][C@]12Cc3cc(cc(O)c3O[C@]1(C)CC[C@@H](O)C2(C)C)\C=C\c1cc(O)c(CC=C(C)C)c(O)c1 is A stilbenoid that is the 3-deoxy derivative of vedelianin. Isolated from Macaranga alnifolia, it exhibits cytotoxic activity. It has the role of metabolite . It has the role of antineoplastic agent . Its functional parent is vedelianin . It is also related to or classified as stilbenoid , organic heterotricyclic compound , resorcinols , cyclic ether .
The molecule [Li+].CC([O-])=O [Li+].CC([O-])=O is an acetate salt comprising equal numbers of acetate and lithium ions. It is also related to or classified as organic lithium salt , acetate salt .
The molecule CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O is a D-galactosyl-N-acylsphingosine where the ceramide N-acyl group is docosananoyl and the D-galactosyl component has beta anomeric configuration. It has a role as a mouse metabolite. It derives from a docosanoic acid.
The molecule CC(=CCC1=CC2=C(C3=C1OC(C=C3)(C)C)O[C@@H](CC2=O)C4=CC(=C(C=C4)OC)OC)C is an extended flavonoid that consists of (2S)-flavanone substituted methoxy groups at positions 3' and 4', a prenyl group at position 6 and a gem-dimethylpyran ring fused across positions 7 and 8. Isolated from Lonchocarpus utilis and Lonchocarpus urucu, it acts as a NADH:ubiquinone reductase inhibitor. It has a role as an EC 1.6.5.3 [NADH:ubiquinone reductase (H(+)-translocating)] inhibitor and a plant metabolite. It is a dimethoxyflavanone, an extended flavonoid, a pyranochromane, a member of 4'-methoxyflavanones and a member of 3'-methoxyflavanones.
The molecule C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)CC4=CC=C(C=C4)C(F)(F)F C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)CC4=CC=C(C=C4)C(F)(F)F is N-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CC(C)(C)CC(C)(C)C1=CC=C(C=C1)O.C=O.C1CO1 is a polymeric compound resulting from the reaction of 4-(1,1,3,3-tetramethylbutyl)phenol with formaldehyde to give a chain in which 6-8 molecules are linked together by CH2 groups ortho to the phenolic hydroxy groups, which have then undergone reaction with oxirane to give polyoxyethyleneoxy moieties, Ar(OCH2CH2)xOH, where x = 8-10. A nonionic liquic polymer, it inhibits lipoprotein lipase and hence clearance of triglyceride from the plasma, so is used to induce hyperlipidaemia in test animals. Also used as a surfactant to aid liquefaction and removal of mucus- and pus-containing bronchopulmonary secretions. It has a role as an inhibitor, an excipient, a surfactant and an apoptosis inducer.
The molecule [H][C@]12Cc3cc(\C=C\c4cc(O)c(CC=C(C)C)c(O)c4)cc(OC)c3O[C@]1(C)CC[C@@H](O)C2(C)C [H][C@]12Cc3cc(\C=C\c4cc(O)c(CC=C(C)C)c(O)c4)cc(OC)c3O[C@]1(C)CC[C@@H](O)C2(C)C is A stilbenoid isolated from Macaranga alnifolia and has been shown to exhibit cytotoxic activity. It has the role of metabolite . It is also related to or classified as stilbenoid , organic heterotricyclic compound , resorcinols , cyclic ether .
The molecule [K+].[O-][N+]([O-])=O [K+].[O-][N+]([O-])=O is the inorganic nitrate salt of potassium. It has the role of fertilizer . It is also related to or classified as potassium salt , inorganic nitrate salt .
The molecule CC(C/C=C/C=C/CCC(=C)CC(C)C/C(=C/C(=O)O)/C)CC(=O)CC(CNC(=O)C(C)C(C)OC(=O)N)O is a fatty acid derivative isolated from the fermentation broth of Alcaligenes sp. YL-02632S. It is an antibiotic with antibacterial activity. It has a role as an antibacterial agent, an antimicrobial agent and a bacterial metabolite. It is a carbamate ester, a fatty acid derivative, an alpha,beta-unsaturated monocarboxylic acid and a secondary carboxamide.
The molecule [H][C@]12Cc3cc(\C=C\c4cc(O)c(CC=C(C)C)c(O)c4)cc(OC)c3O[C@]1(C)C[C@@H](O)[C@@H](O)C2(C)C [H][C@]12Cc3cc(\C=C\c4cc(O)c(CC=C(C)C)c(O)c4)cc(OC)c3O[C@]1(C)C[C@@H](O)[C@@H](O)C2(C)C is A stilbenoid that is the 5-O-methyl ether derivative of vedelianin. Isolated from Macaranga alnifolia, it exhibits cytotoxic activity. It has the role of metabolite . Its functional parent is vedelianin . It is also related to or classified as stilbenoid , organic heterotricyclic compound , resorcinols , cyclic ether .