mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C=1(C(=NC(=C(N1)C)C)C(=[N+]([O-])C(C)(C)C)[H])C</smiles> is A nitrone that is the N-oxido derivative of N-tert-butyl(3,5,6-trimethylpyrazin-2-yl)methanimine. It has the role of platelet aggregation inhibitor. It has the role of neuroprotective agent.  It is also related to or classified as nitrone . It is also related to or classified as pyrazines.
The molecule <smiles>COC(=O)[C@H]1[C@H](CC[C@@H]2[C@@H]1C[C@H]3C4=C(CCN3C2)C5=CC=CC=C5N4)O</smiles> is an indole alkaloid with alpha2-adrenoceptor antagonist activity. It is produced by Corynanthe johimbe and Rauwolfia serpentina. It has a role as an alpha-adrenergic antagonist, a serotonergic antagonist and a dopamine receptor D2 antagonist. It derives from a yohimbic acid.
The molecule <smiles>CC(C)C1=C/C=C(C)/CC\C=C(C)\CC\1</smiles> is A sesquiterpenoid derived from germacrane by dehydrogenation at the 1,2- 3,4- and 7,8-positions.  It is also related to or classified as sesquiterpene . It is also related to or classified as germacrene.
The molecule <smiles>COc1cc(OC)c2CC(COc2c1)c1ccc(O)cc1O</smiles> is A hydroxyisoflavan that is isoflavan substituted by hydroxy groups at positions 2' and 4' and methoxy groups at positions 5 and 7 respectively. It has the role of plant metabolite. Its functional parent is isoflavan. It is also related to or classified as hydroxyisoflavans, methoxyisoflavan.
The molecule <smiles>OC(=O)C(=O)CCc1c(O)cc([nH]c1=O)C([O-])=O</smiles> is an  oxo carboxylic acid anion that is the conjugate base of 5-(3'-carboxy-3'-oxopropyl)-4,6-dihydroxypicolinic acid. It is also related to or classified as oxo carboxylic acid anion.
The molecule <smiles>C1=C(/C(=C\\CO)/OC1=O)CO</smiles> is a butenolide that is furan-2(5H)-one which is substituted by a hydroxymethyl group at position 4 and a 2-hydroxyethylidene group at position 5 (the 5E isomer). A direct precursor of patulin in cell-free preparations of Penicillium urticae patulin-minus mutants J1 and S11, but not S15. It has a role as a mycotoxin. It is a butenolide and a primary allylic alcohol.
The molecule <smiles>CC[Hg]SC1=CC=CC=C1C(=O)[O-].[Na+]</smiles> is an alkylmercury compound (approximately 49% mercury by weight) used as an antiseptic and antifungal agent. It has a role as a disinfectant, an antifungal drug, an antiseptic drug and a drug allergen. It contains an ethylmercurithiosalicylate.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\CCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(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-])O</smiles> is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (10Z,13Z,16Z)-docosatrienoyl-CoA. It is a conjugate base of a (10Z,13Z,16Z)-docosatrienoyl-CoA.
The molecule <smiles>[H][C@@]1(CC[C@@]([H])([C@@H](N)C1)c1cc(F)c(F)cc1F)N1CCn2c(C1)nnc2C(F)(F)F</smiles> is A triazolopyrazine that is a rigid cyclohexylamine analogue of sitagliptin. It has the role of EC 3.4.* (hydrolases acting on peptide bond) inhibitor. Its functional parent is sitagliptin. It is also related to or classified as organofluorine compound . It is also related to or classified as triazolopyrazine.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC3=C(C(=C2)OC(=O)C)C(=O)C(=C(O3)C4=CC(=C(C=C4)OC(=O)C)OC(=O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C</smiles> is a quercetin O-glucoside that is the decaacetate ester derivative of petiolaroside. Isolated from the aerial parts of Delphinium staphisagria, it exhibits trypanocidal activity. It has a role as a metabolite, a trypanocidal drug and a plant metabolite. It is a beta-D-glucoside, an acetate ester and a quercetin O-glucoside. It derives from an alpha-L-rhamnopyranose and a petiolaroside.
The molecule <smiles>O=C1N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(N[C@H]1CC2=CC(O)=C(OCC=C=C)C=C2)=O)CC(C)C)C)CC3=CC=CC=C3)CC(C)C)C</smiles> is Pseudoxylallemycin D. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>COc1cc(O)c(C)c(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O</smiles> is A polyprenylhydroquinone in which the polyprenyl substituent is hexaprenyl at C-3; methoxy and methyl groups are also present at C-5 and C-2 respectively.   It is also related to or classified as hydroquinones . It is also related to or classified as 2-methoxy-5-methyl-6-all-trans-polyprenylhydroquinone, polyprenylhydroquinone.
The molecule <smiles>[H][C@@]12CC[C@]3(C)[C@]([H])(CC[C@]45OC[C@@]6(CC[C@](C)(CO)C[C@@]46[H])[C@H](O)C[C@@]35C)[C@@]1(C)CC[C@H](O)C2(C)C</smiles> is A hexacyclic triterpenoid that consists of oleanane substituted by hydroxy groups at 3beta, 16alpha and C-30 positions and an oxolane bridge across positions 13 and 28. It is also related to or classified as triol, bridged compound, cyclic ether, hexacyclic triterpenoid.
The molecule <smiles>S(OC[C@H]1O[C@@H](OC[C@H]2O[C@H](O)[C@H](NC(=O)C)[C@@H](O[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO)[C@H]2O)[C@H](NC(=O)C)[C@@H](O)[C@@H]1O[C@@H]4O[C@@H]([C@H](O)[C@H](O)[C@H]4O)CO)(O)(=O)=O</smiles> is [(2R,3S,4R,5R,6R)-5-Acetamido-6-[[(2R,3R,4R,5R,6S)-5-acetamido-3,6-dihydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-4-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl hydrogen sulfate. It is also related to or classified as carbohydrates and carbohydrate derivatives.
The molecule <smiles>C1=CC(=CC=C1/C=C\\C2=CC(=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O</smiles> is a stilbenoid that is cis-resveratrol substituted at position 3 by a beta-D-glucosyl residue. It has a role as a metabolite. It is a polyphenol, a stilbenoid, a beta-D-glucoside and a monosaccharide derivative. It derives from a cis-resveratrol.
The molecule <smiles>OC(=O)C1(CCN(CC1)CCC(C#N)(c1ccccc1)c1ccccc1)c1ccccc1</smiles> is A piperidinemonocarboxylic acid that is 4-phenylpiperidine-4-carboxylic acid in which the hydrogen attached to the nitrogen atom is substituted by a 3-cyano-3,3-diphenylpropyl group. It has the role of antidiarrhoeal drug. It is also related to or classified as nitrile .  It is also related to or classified as tertiary amine . It is also related to or classified as piperidinemonocarboxylic acid.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC4=C(C=C3)C(=O)CC(O4)C5=CC=CC=C5)CO)O)O)O)O)O</smiles> is a flavanone glycoside that is 7-hydroxyflavanone attached to a 2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It is a flavanone glycoside and a disaccharide derivative. It derives from a 7-hydroxyflavanone.
The molecule <smiles>CC1=C(C(=C(C2=C1OC3=C(C2=O)C(=C(C=C3)CC=C(C)C)O)O)CC=C(C)C)O</smiles> is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1,3 and 8, prenyl groups at positions 2 and 7, and a methyl group at position 4. It has a role as a plant metabolite. It is a member of xanthones and a polyphenol.
The molecule <smiles>O=C1/C(/O[C@]2(CC[C@H]3[C@]([C@@H]2C1)(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)OC(=O)C)C)C)C)=C\C(=O)C</smiles> is Chevalone D. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>COc1cc(O)cc(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O</smiles> is A polyprenylhydroquinone in which the polyprenyl substituent is hexaprenyl at C-2; an additional methoxy group is also present at C-6.  It is also related to or classified as hydroquinones . It is also related to or classified as 2-methoxy-6-all-trans-polyprenylhydroquinone.
The molecule <smiles>[H][C@@]1(CO[C@@]([H])(O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC[C@]35OC[C@@]6(CC[C@](C)(CO)C[C@@]36[H])[C@H](O)C[C@@]45C)C2(C)C)[C@H](O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A triterpenoid saponin that is (3beta,16alphaalpha)-13,28-epoxyoleanane-3,16,30-triol with a beta-D-Glcp-(1->2)-[beta-D-Glcp-(1->4)]-alpha-L-Arap moiety attached to position 3 by a glycosidic linkage. It is isolated from Ardisia japonica and exhibits anticancer properties. It has the role of antineoplastic agent. It has the role of plant metabolite. Its functional parent is (3beta,16alpha)-13,28-epoxyoleanane-3,16,30-triol. It is also related to or classified as secondary alcohol . It is also related to or classified as bridged compound, cyclic ether, triterpenoid saponin, trisaccharide derivative, hexacyclic triterpenoid.
The molecule <smiles>CC(=CCC/C(=C/C=O)/C)C</smiles> is a monoterpenoid that is (2E,6E)-octa-2,6-dienal substituted by methyl groups at positions 3 and 7. It has a role as a plant metabolite and a volatile oil component. It is an enal, a monoterpenoid and a polyprenal.
The molecule <smiles>CC[N+](=C1C=CC2=C(C(=C(OC2=C1)/C=C/C=C/3\\C(C4=C(N3CCCS(=O)(=O)[O-])C=CC(=C4)S(=O)(=O)[O-])(C)CCCC(=O)O)C)C5=CC=CC=C5)CC</smiles> is an anionic C3 cyanine-type compound having indoleinine and chromenylium substituents at either end. It has a role as a fluorochrome.
The molecule <smiles>CN(C)c1ccc2c(-c3ccccc3)c3ccc(cc3oc2c1)=[N+](C)C</smiles> is an iminium ion that is the 6-dimethylamino derivative of N,N-dimethyl-9-phenyl-3H-xanthen-3-iminium. Used in the form of its chloride salt as a red-orange fluorescent dye. It is also related to or classified as iminium ion.
The molecule <smiles>CC(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O</smiles> is A 1-O-acetylmaltose in which the anomeric centre at the reducing end has alpha-configuration. Its functional parent is alpha-maltose. It is also related to or classified as 1-O-acetylmaltose .
The molecule <smiles>C1=NC(=O)NC(=C1C=O)N</smiles> is a nucleobase analogue that is cytosine in which the hydrogen at position 5 is replaced by a formyl group. It has a role as a metabolite. It is an aminopyrimidine, a pyrimidone, a nucleobase analogue and a heteroarenecarbaldehyde. It derives from a cytosine.
The molecule <smiles>O=C1OC(=O)C2=C1[C@@H](CC=3C(=O)OC(C3C[C@@H](C2)CC)=O)CCC</smiles> is Bybetaochlamic acid. Its functional parent is tetracarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>O\C(=C/C(=C\C([O-])=O)C([O-])=O)C([O-])=O</smiles> is A tricarboxylic acid trianion resulting from deprotonation of the three carboxy groups of (2Z,4E)-4-carboxy-2-hydroxyhexa-2,4-dienedioic acid. It is also related to or classified as tricarboxylic acid trianion.
The molecule <smiles>O[Si]([O-])([O-])[O-]</smiles> is a trivalent inorganic anion obtained by removal of three protons from silicic acid. It is a silicate ion and a trivalent inorganic anion. It is a conjugate base of a dihydrogensilicate(2-). It is a conjugate acid of a silicate(4-).
The molecule <smiles>[H][C@@]12CC[C@]3(C)[C@]([H])(CC[C@]45OC[C@@]6(CCC(C)(C)C[C@@]46[H])[C@H](O)C[C@@]35C)[C@@]1(C)CC[C@H](O[C@@H]1OC[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]1O)C2(C)C</smiles> is A triterpenoid saponin that is composed of (3beta,16alpha)-13,28-epoxyoleanane-3,16-diol having a beta-D-Xylp-(1->2)-beta-D-Glcp-(1->4)-alpha-L-Arap moiety attached to position 3 by a glycosidic linkage. It is isolated from the whole plants of Ardisia japonica and exhibits significant cytotoxicity against a panel of human cancer cell lines. It has the role of antineoplastic agent. It has the role of plant metabolite. Its functional parent is (3beta,16alpha)-13,28-epoxyoleanane-3,16-diol. It is also related to or classified as secondary alcohol . It is also related to or classified as bridged compound, cyclic ether, triterpenoid saponin, trisaccharide derivative, hexacyclic triterpenoid.
The molecule <smiles>CCN1C[C@H]2[C@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)Br</smiles> is (6R,7R,8R)-7-(4-bromophenyl)-4-ethyl-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC(C)(C)C(Br)C(=O)NC(C)(C)c1ccccc1</smiles> is A monocarboxylic acid amide having a 2-phenylpropan-2-yl substituent attached to the amide nitrogen and a 1-bromo-2,2-dimethylpropyl group attached to the carbonyl carbon. It has the role of herbicide. It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as organobromine compound .
The molecule <smiles>OC(C(O)C(O)=O)C(O)=O</smiles> is A tetraric acid that is butanedioic acid substituted by hydroxy groups at positions 2 and 3. It has the role of plant metabolite. It has the role of human xenobiotic metabolite. It is a conjugate acid of 3-carboxy-2,3-dihydroxypropanoate. It is also related to or classified as tetraric acid.
The molecule <smiles>CS(=O)(=O)N1CCCC[C@H]1C(=O)N[C@@H](CC2=CC3=C(C=C2)N=C(C=C3)C4=C(C=CC=C4Cl)Cl)C(=O)O</smiles> is a member of quinolines, a N-acylpiperidine, a sulfonamide, a dichlorobenzene, a N-acyl-L-amino acid and a non-proteinogenic amino acid derivative.
The molecule <smiles>COP(=S)(OC)Oc1nc(Cl)c(Cl)cc1Cl</smiles> is an organic thiophosphate that is O,O-dimethyl hydrogen phosphorothioate in which the hydrogen of the hydroxy group has been replaced by a 3,5,6-trichloropyridin-2-yl group. It has the role of acaricide. It has the role of insecticide. It has the role of agrochemical. It has the role of xenobiotic. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor. It has the role of environmental contaminant. It is also related to or classified as organic thiophosphate, chloropyridine.
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCCCCCC\C=C/CCCCCCCC)[C@H](C)CCCC(C)C</smiles> is the (Z)-stereoisomer of  cholesteryl octadec-9-enoate. It has the role of mouse metabolite. Its functional parent is oleic acid. It is also related to or classified as CE(18:1) . It is also related to or classified as cholesteryl octadec-9-enoate .
The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)OC[C@@H]4[C@@H]([C@@H]([C@H]([C@H](O4)O)NC(=O)C)O)O)CO)CO)O)O</smiles> is a linear amino tetrasaccharide consisting of N-acetyl-alpha-neuraminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl and N-acetyl-beta-D-glucosamine residues linked sequentially (2->3), (1->4) and (1->6). It is an amino tetrasaccharide, a glucosamine oligosaccharide and a galactosamine oligosaccharide.
The molecule <smiles>O=C1OC[C@@]23O[C@@H]2[C@H]4OC([C@@]5(C4[C@@](C3=C1)(C[C@H](O)C5)C)C)=O</smiles> is (1S,2R,4R,10S,12S,14S)-12-hydroxy-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadec-8-ene-7,15-dione. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>OC(=O)CCC(=O)\C=C/C=C(/O)C(O)=O</smiles> is A 2-hydroxy-6-oxonona-2,4-dienedioic acid having (2E,4Z)-configuration. It is a conjugate acid of (2E,4Z)-2-hydroxy-6-oxonona-2,4-dienedioate(2-). It is also related to or classified as 2-hydroxy-6-oxonona-2,4-dienedioic acid .
The molecule <smiles>[H][C@@]12CC[C@]3(C)[C@]([H])(CC[C@]45OC[C@@]6(CCC(C)(C)C[C@@]46[H])[C@H](O)C[C@@]35C)[C@@]1(C)CC[C@H](O[C@@H]1OC[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H]1O)C2(C)C</smiles> is A triterpenoid saponin that is composed of (3beta,16alpha)-13,28-epoxyoleanane-3,16-diol having a alpha-L-Rhap-(1->2)-beta-D-Glcp-(1->4)-alpha-L-Arap moiety attached at position 3 by a glycosidic linkage. It is isolated from the whole plants of Ardisia japonica and exhibits significant cytotoxicity against a panel of human cancer cell lines. It has the role of antineoplastic agent. It has the role of plant metabolite. Its functional parent is (3beta,16alpha)-13,28-epoxyoleanane-3,16-diol. It is also related to or classified as secondary alcohol . It is also related to or classified as bridged compound, cyclic ether, triterpenoid saponin, trisaccharide derivative, hexacyclic triterpenoid.
The molecule <smiles>O1C(OC2=CC(CCC=3C(O)=CC=CC3)=CC(O)=C2)C(O)C(O)C(O)C1C(O)=O</smiles> is 3,4,5-trihydroxy-6-{3-hydroxy-5-[2-(2-hydroxyphenyl)ethyl]phenoxy}oxane-2-carboxylic acid. It is also related to or classified as glycoside . It is also related to or classified as stilbenoid.
The molecule <smiles>CC(C(=O)C1=CC(=CC=C1)Cl)NC(C)(C)C</smiles> is an aromatic ketone that is propiophenone carrying a tert-butylamino group at position 2 and a chloro substituent at position 3 on the phenyl ring. It has a role as an antidepressant, an environmental contaminant and a xenobiotic. It is a secondary amino compound, a member of monochlorobenzenes and an aromatic ketone.
The molecule <smiles>C1CC(C1)C(=O)NC[C@@H]2[C@@H]([C@H](N2C(=O)CC3=CC=NC=C3)CO)C4=CC=CC=C4</smiles> is N-[[(2S,3S,4S)-4-(hydroxymethyl)-1-(1-oxo-2-pyridin-4-ylethyl)-3-phenyl-2-azetidinyl]methyl]cyclobutanecarboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O)O)O)O)O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#16. It derives from an oscr#16. It is a conjugate acid of an oscr#16-CoA(4-).
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)c1ccccc1)[C@H](C)CCCC(C)C</smiles> is cholesta-5,7-dien-3beta-ol benzoate. Its functional parent is cholesta-5,7-dien-3beta-ol. It is also related to or classified as benzoate ester.
The molecule <smiles>CC(=CCC/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/CCC=C(C)C)\\C)\\C)\\C)/C)/C)/C)C</smiles> is an acyclic carotene commonly obtained from tomatoes and other red fruits. It has a role as an antioxidant and a plant metabolite. It contains a carotenoid. psi-end group.
The molecule <smiles>CC(C)=CCc1c(O)ccc(C(=O)[C@H]2[C@@H](CC(C)=C[C@@H]2c2c(O)cc(O)c3c2oc(c(CC=C(C)C)c3=O)-c2ccc(O)cc2O)c2ccc(O)cc2O)c1O</smiles> is A tetrahydroxyflavone isolated from the plant species of the genus Morus. It has the role of plant metabolite.  It is also related to or classified as tetrahydroxyflavone . It is also related to or classified as resorcinols.
The molecule <smiles>[H][C@@]12CC[C@]3(C)[C@]([H])(CC[C@]45OC[C@@]6(CCC(C)(C)C[C@@]46[H])[C@H](O)C[C@@]35C)[C@@]1(C)CC[C@H](O[C@@H]1OC[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]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C2(C)C</smiles> is A triterpenoid saponin that is composed of (3beta,16alpha)-13,28-epoxyoleanane-3,16-diol having a beta-D-Glcp-(1->2)-{beta-D-Xylp-(1->2)-[beta-D-Glcp-(1->3)-beta-D-Glcp-(1->3)]-beta-D-Glcp-(1->4)}-alpha-L-Arap moiety attached to position 3 by a glycosidic linkage. It is isolated from the whole plants of Ardisia japonica and exhibits significant cytotoxicity against a panel of human cancer cell lines. It has the role of antineoplastic agent. It has the role of plant metabolite. Its functional parent is (3beta,16alpha)-13,28-epoxyoleanane-3,16-diol. It is also related to or classified as secondary alcohol . It is also related to or classified as bridged compound, cyclic ether, triterpenoid saponin, hexasaccharide derivative, hexacyclic triterpenoid.
The molecule <smiles>O=C1C2=C(OC(=C1)C3(OC3C4OC4)C)C=5C(=C(O)C=6C(O)C7(C8OC(C(O)C(C8)=O)C)C(C(C6C5)=O)O7)C=C2C</smiles> is Clecarmycin C. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(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)O</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (10Z,13Z,16Z,19Z,22Z)-octacosapentaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It derives from a (10Z,13Z,16Z,19Z,22Z)-octacosapentaenoic acid. It is a conjugate acid of a (10Z,13Z,16Z,19Z,22Z)-octacosapentaenoyl-CoA(4-).
The molecule <smiles>C1=C(C=C(C2=C1OC(=C(C2=O)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O)C4=CC=C(C(=C4)O)O)O)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)O)O</smiles> is A quercetin O-glycoside that is quercetin carrying two alpha-L-rhamnosyl residues at positions O-3 and O-7. It is a conjugate acid of quercetin 3,7-bis-O-alpha-L-rhamnoside(1-).   It is also related to or classified as alpha-L-rhamnoside . It is also related to or classified as polyphenol, trihydroxyflavone, monosaccharide derivative, quercetin O-glycoside.
The molecule <smiles>CC1=C(C=CC(=C1)C2=NOC(=N2)C)C3=CC=C(C=C3)C(=O)NC4=CC(=C(C=C4)OC)N5CCN(CC5)C.Cl</smiles> is a hydrochloride obtained by reaction of GR 127935 with one equivalent of hydrochloric acid. Potent and selective 5-HT1B/1D receptor antagonist (pKi values are 8.5 for both guinea pig 5-HT1D and rat 5-HT1B receptors). Displays > 100-fold selectivity over 5HT1A, 5-HT2A, 5-HT2C receptors and other receptor types. Centrally active following oral administration. It has a role as a serotonergic antagonist. It contains a GR 127935(1+).
The molecule <smiles>CC[C@H]1C(=O)N(CC(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1)[C@H]2[C@@H](CC(O2)CC=O)C)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C</smiles> is a cyclosporin A derivative that is cyclosporin A metabolite M18 in which the 2-hydroxyethyl substituent of the dioxolane ring has been oxidised to give the corresponding aldehyde. It has a role as a drug metabolite. It is a cyclosporin A derivative, a member of oxolanes and an aldehyde. It derives from a cyclosporin A metabolite M18.
The molecule <smiles>OC(=O)\C=C\C(=O)\C=C/C=C(/O)C(O)=O</smiles> is A 2-hydroxy-6-oxonona-2,4,7-trienedioic acid having (2E,4Z,7E)-configuration. It is a conjugate acid of (2E,4Z,7E)-2-hydroxy-6-oxonona-2,4,7-trienedioate(2-). It is also related to or classified as 2-hydroxy-6-oxonona-2,4,7-trienedioic acid .
The molecule <smiles>CC(C)NC(=O)N1CC2(C1)[C@@H]([C@H](N2CCC(F)(F)F)CO)C3=CC=CC=C3</smiles> is (2S,3R)-2-(hydroxymethyl)-3-phenyl-N-propan-2-yl-1-(3,3,3-trifluoropropyl)-1,6-diazaspiro[3.3]heptane-6-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>O=C1C2=C(C3=C(NC4=C3C[C@@H]5CC[C@@H]6[C@@]([C@@]45C)(CC[C@H]7[C@]6([C@H](OC(=O)CC)C[C@H](O7)C(O)(C)C)C)C)C=C2)C[C@@H]8[C@@H]1C(OC8(C)C)(C)C</smiles> is Lolicine-A 11-O-propionate. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>[H][C@@]12CC[C@]3(C)[C@]([H])(CC[C@]45OC[C@@]6(CCC(C)(C)C[C@@]46[H])[C@H](O)C[C@@]35C)[C@@]1(C)CC[C@H](O)C2(C)C</smiles> is A hexacyclic triterpenoid that consists of oleanane substituted by hydroxy groups at 3beta and 16alpha-position and an oxolane bridge at positions 13 and 28. It is also related to or classified as diol . It is also related to or classified as bridged compound, cyclic ether, hexacyclic triterpenoid.
The molecule <smiles>CCCCCCCCCCC[C@H](CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)O)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@@]3(C[C@H]([C@H]([C@H](O3)[C@@H](CO)O)O)O[C@@]4(C[C@H]([C@H]([C@H](O4)[C@@H](CO)O)O)O[C@@]5(C[C@H]([C@H]([C@H](O5)[C@@H](CO)O)O)O[C@@]6(C[C@H]([C@H]([C@H](O6)[C@@H](CO)O)O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)OP(=O)(O)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O</smiles> is lipid IVA glycosylated with four 3-deoxy-D-manno-octulosonic acid (KDO) residues. It is a conjugate acid of a (KDO)4-lipid IVA(8-).
The molecule <smiles>N[C@@H](CCCNC(N)=N)C([O-])=O</smiles> is an L-alpha-amino acid anion that is the conjugate base of L-arginine; obtained by deprotonation of the carboxy group. It is also related to or classified as argininate . It is also related to or classified as L-alpha-amino acid anion .