jablonkagroup/chebi_20 huggingface dataset:
SMILES: CC/C=C\\C[C@H]1[C@@H](CCC1=O)CC(=O)[O-]
The molecule is a jasmonate anion resulting from the removal of a proton from the carboxy group of (+)-jasmonic acid; major species at pH 7.3. It is a conjugate base of a (+)-jasmonic acid.
SMILES: C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])OC[C@@H]4C(=C([C@H]5[C@@H](O4)NC6=C(N5)C(=O)NC(=N6)N)[S-])[S-])O)O)N=C(NC2=O)N.O=[Mo+2]=O
The molecule is an organophosphate oxoanion arising from deprotonation of the diphosphate OH groups of Mo(VI)-molybdopterin guanine dinucleotide. It is an organophosphate oxoanion and a Mo-molybdopterin cofactor. It is a conjugate base of a Mo(VI)-molybdopterin guanine dinucleotide.
SMILES: CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])[O-])O
The molecule is a 1-alkyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-hexadecyl-sn-glycero-3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-hexadecyl-sn-glycerol 3-phosphate.
SMILES: COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](C4=CC5=C(C=C24)OCO5)O
The molecule is an organic heterotetracyclic compound that is podophyllotoxin in which the methyl ether group at position 4 of the trimethoxyphenyl group has been cleaved to afford the corresponding phenol. It has a role as a metabolite. It is a furonaphthodioxole, an organic heterotetracyclic compound and a member of phenols.
SMILES: C[C@H]([C@@H](C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O)N)O
The molecule is a dipeptide composed of L-threonine and L-tryptophan joined by a peptide linkage. It has a role as a metabolite. It derives from a L-threonine and a L-tryptophan.
SMILES: CC1=CC2=C(C(=C1)O)C(=O)C3=C([C@@H]2[C@H]4[C@@H]([C@H]([C@H]([C@@H](O4)O)O)OC(=O)C=C(C)C)O)C=CC=C3O
The molecule is a C-glycosyl compound that is 1,8-dihydroxy-3-methylanthracen-9(10H)-one substituted by a 3-O-senecioyl-alpha-L-lyxopyranosyl moiety at position 10 via a C-glycosidic linkage (the 10S stereoisomer). It is isolated from the leaves of Alvaradoa haitiensis and exhibits cytotoxicity against human oral epidermoid carcinoma. It has a role as a metabolite and an antineoplastic agent. It is a C-glycosyl compound, a member of anthracenes and a polyphenol. It derives from a 3-methylbut-2-enoic acid.
SMILES: CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=C(C=C3)O)N)C(=O)O)C.O.O.O
The molecule is a hydrate that is the trihydrate form of amoxicillin; a semisynthetic antibiotic, used either alone or in combination with potassium clavulanate (under the trade name Augmentin) for treatment of a variety of bacterial infections. It has a role as an antibacterial drug and an antimicrobial agent. It contains an amoxicillin.
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)OCCCCCN)CO)O)OC(=O)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC(=O)C
The molecule is a trisaccharide derivative consisting of a beta-D-glucosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-3 a beta-D-glucosyl-(1->3)-2,4-di-O-acetyl-6-deoxy-alpha-L-talosyl disaccharide unit. It is a trisaccharide derivative and a glycoside.
SMILES: CN1C(=O)N(C(=O)S1)CC2=CC=CC=C2
The molecule is a member of the class of thiadiazolidines that is 1,2,4-thiadiazolidine-3,5-dione which is substituted by a methyl group at position 2 and by a benzyl group at position 4. It is a non-ATP competitive inhibitor of glycogen synthase kinase 3beta (GSK3beta). An experimental compound which was being developed for the potential treatment of Alzheimer's disease. It has a role as an EC 2.7.11.26 (tau-protein kinase) inhibitor, an apoptosis inducer, an antineoplastic agent, a neuroprotective agent and an anti-inflammatory agent. It is a thiadiazolidine and a member of benzenes.
SMILES: CC[C@]1(C[C@@H](C2=C(C3=C(C=C2[C@H]1C(=O)OC)C(=O)C4=C(C3=O)C(=CC=C4)O)[O-])O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O[C@H]6C[C@@H]([C@@H]([C@@H](O6)C)O[C@H]7C[C@@H]([C@@H]([C@@H](O7)C)O)O)O)[NH+](C)C)O
The molecule is a zwitterion obtained by transfer of a proton from the 5-hydroxy to the tertiary amino group of 2-deoxy-alpha-L-fucosylaclacinomycin S. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a tautomer of a 2-deoxy-alpha-L-fucosylaclacinomycin S.
SMILES: C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CCC(=O)C4)C)C
The molecule is a 3-oxo-5alpha- steroid that is 5alpha-cholestane substituted by an oxo group at position 3. It has a role as a mammalian metabolite. It derives from a hydride of a 5alpha-cholestane.
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@H]2[C@H]([C@@H]([C@H](O[C@@H]2O[C@@H]3[C@@H]([C@H](O[C@@H]([C@H]3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)[C@H](CO)O)O)O)[C@H](CO)O)O)OP(=O)(O)OCCN)CO)O)O
The molecule is a branched amino tetrasaccharide and oligosaccharide phosphate comprising an N-acetyl-D-glucosamine residue, a D-glucose residue and two L-glycero-D-manno-heptose residues (one of which is phosphoethanolamine-substituted on O-3), with linkages as shown. It is an oligosaccharide phosphate and an amino tetrasaccharide.
SMILES: CCCCC/C=C\\C=C\\[C@H](C/C=C\\C/C=C\\CCCC(=O)O)O
The molecule is an 11-HETE in which the chiral centre at position 11 has S-configuration. It has a role as a mouse metabolite. It is a conjugate acid of an 11(S)-HETE(1-). It is an enantiomer of an 11(R)-HETE.
SMILES: C(C[C@@H](C(=O)[O-])[NH3+])C[NH+]=C(N)NC(CC(=O)[O-])C(=O)[O-]
The molecule is conjugate base of (N(omega)-L-arginino)succinic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a (N(omega)-L-arginino)succinic acid.
SMILES: COCCOC[C@H](CC1(CCCC1)C(=O)NC2CCC(CC2)C(=O)O)C(=O)OC3=CC4=C(CCC4)C=C3
The molecule is the 2,3-dihydro-1H-inden-5-yl ester of the active enantiomer of candoxatrilat. Candoxatril is an orally active prodrug of candoxatrilat, a potent neutral endopeptidase (NEP, neprilysin) inhibitor used in the treatment of chronic heart failure. It has a role as an EC 3.4.24.* (metalloendopeptidase) inhibitor. It is a monocarboxylic acid, a dicarboxylic acid monoester and a monocarboxylic acid amide. It derives from an indan-5-ol and a candoxatrilat.
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)O
The molecule is a 1,3-diglyceride in which the acyl groups at positions 1 and 3 are specified as palmitoyl and oleoyl respectively (the R-stereoisomer). It is a 1-oleoyl-3-palmitoylglycerol, a 1,3-diacyl-sn-glycerol and a diacylglycerol 34:1.
SMILES: C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)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)NC(=O)C)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O[C@@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O[C@@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)NC(=O)C)O)NC(=O)C)O)NC(=O)C)O)NC(=O)C)O)NC(=O)C)NC(=O)C
The molecule is a polyprenyl glycosyl phosphate consisting of the hexasaccharide [alpha-D-GalNAc-(1->4)]4-alpha-D-GalNAc-(1->3)-alpha-D-diNAcBac linked via a diphospho group to tritrans,heptacis-undecaprenol. It is a conjugate acid of an [alpha-D-GalNAc-(1->4)]4-alpha-D-GalNAc-(1->3)-alpha-D-diNAcBac-tritrans,heptacis-undecaprenyl diphosphate(2-).
SMILES: C[C@@H](C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])[NH3+]
The molecule is a peptide anion that is the conjugate base of L-alanyl-D-glutamic acid, arising from deprotonation of the the two carboxy groups and protonation of the amino group; major species at pH 7.3.
SMILES: CCCCC/C=C\\C[C@H](/C=C/C=C\\CCCCC(=O)[O-])OO
The molecule is a polyunsaturated fatty acid anion that is the conjugate base of 10(R)-HPO(6,8,12)TrE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from a gamma-linolenate. It is a conjugate base of a 10(R)-HPO(6,8,12)TrE.
SMILES: CC(C)C[C@@H](C(=O)O)NC(=O)OCC1=CC=CC=C1
The molecule is a L-leucine derivative obtained by the substitution of a benzyloxycarbonyl group on the nitrogen atom. It is a carbamate ester and a L-leucine derivative. It is a conjugate acid of a N-benzyloxycarbonyl-L-leucinate.
SMILES: C1CCN(CC1)CC[C@@](C2CCCC2)(C3=CC=CC=C3)O.Cl
The molecule is the hydrochloride salt of (R)-cycrimine. It is a hydrochloride and a cycrimine hydrochloride. It contains a (R)-cycrimine. It is an enantiomer of a (S)-cycrimine hydrochloride.
SMILES: CC(=O)NCCCC(=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
The molecule is an acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the carboxy group of 4-acetamidobutanoic acid. It derives from a butyryl-CoA. It is a conjugate acid of a 4-acetamidobutanoyl-CoA(4-).
SMILES: C/C(=C\\CO)/CC[C@H]1C(=C)CC[C@@H]2[C@@]1(CCCC2(C)C)C
The molecule is a labdane diterpenoid in which the labdane skeleton has double bonds at positions 8(17) and 13 (the latter with E-stereochemistry) and carries a hydroxy group at the terminal C-15 position. It has a role as a metabolite. It is a labdane diterpenoid and a primary alcohol. It is an enantiomer of a (-)-ent-copalol.
SMILES: C[C@H](CCCO)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
The molecule is a 3alpha-hydroxy steroid, a 7alpha-hydroxy steroid, a 12alpha-hydroxy steroid and a 24-hydroxy steroid. It derives from a hydride of a 5alpha-cholane.
SMILES: C[C@H]1[C@H](CC[C@@H](O1)O[C@@]2(CC3=C(C(=O)C2)C4=C(C=C3)C(=O)C5=C(C4=O)C=CC(=C5O)[C@H]6C[C@@H]7[C@@H]([C@H](O6)C)O[C@H]8[C@@H](O7)CC(=O)[C@@H](O8)C)C)O[C@H]9C=CC(=O)[C@@H](O9)C
The molecule is an angucycline antibiotic that consists of a tetrangomycin skeleton linked to deoxy sugars through C-glycosidic and O-glycosidic bonds at positions 9 and 3 respectively. It is isolated from Streptomyces sp.KY002 and exhibits cytotoxicity against human lung cancer and MCF-7 human breast cancer cells. It has a role as an antineoplastic agent. It is a C-glycosyl compound, a glycoside and an angucycline antibiotic. It derives from a tetrangomycin.
SMILES: C[C@H](CCCC(C)C)[C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C=O
The molecule is a tetracyclic triterpenoid that is lanost-8-ene carrying hydroxy and oxo substituents at positions 3beta and 30 respectively. It has a role as a human metabolite. It is a 3beta-sterol, a tetracyclic triterpenoid and a steroid aldehyde. It derives from a hydride of a lanostane.
SMILES: C1=CC(=C(C=C1CCN)O)OS(=O)(=O)O
The molecule is an aryl sulfate that is dopamine in which the phenolic hydrogen at position 4 has been replaced by a sulfo group. It has a role as a human blood serum metabolite and a human urinary metabolite. It is an aryl sulfate, a member of phenols and a primary amino compound. It derives from a dopamine. It is a tautomer of a dopamine 4-O-sulfate zwitterion.
SMILES: COC1=CC=CC(=C1O)C=O
The molecule is a member of the class of benzaldehydes that is salicylaldehyde substituted by a methoxy group at position 3. It has a role as an antimutagen and a plant metabolite. It is a member of benzaldehydes and a member of guaiacols. It derives from a salicylaldehyde.
SMILES: CN(CC1=C(C=CC=C1Cl)Cl)C(CC2=CC3=C(C=C2)N=C(C=C3)C4=C(C=CC=C4Cl)Cl)C(=O)OC
The molecule is a non-proteinogenic amino acid derivative that is the methyl ester of N-(2,6-dichlorobenzyl)-3-[2-(2,6-dichlorophenyl)-6-quinolyl]-N-methylalanine. It is a member of quinolines, an alpha-amino acid ester, a dichlorobenzene, a methyl ester, a non-proteinogenic amino acid derivative and a tertiary amino compound. It derives from a N-(2,6-dichlorobenzyl)-3-[2-(2,6-dichlorophenyl)-6-quinolyl]-N-methylalanine.
SMILES: CNC1=CC2=C(C=C1)C=C3C=CC(=[NH+]C)C=C3O2
The molecule is an iminium ion obtained by protonation of the imino group of acridine red free base. It is a conjugate acid of an acridine red 3B free base.
SMILES: C[C@@]1([C@@H](COP(=O)(OP(=O)(O1)O)O)O)CO
The molecule is a tetritol phosphate. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a 2-C-methyl-D-erythritol 2,4-cyclic diphosphate(2-).
SMILES: CCCCCCCCCCCCCCC(=O)[O-]
The molecule is a straight-chain, saturated fatty acid anion resulting from the deprotonation of the carboxy group of pentadecanoic acid. It is the major species at pH 7.3. It has a role as an animal metabolite and a plant metabolite. It is a long-chain fatty acid anion, a straight-chain saturated fatty acid anion and a fatty acid anion 15:0. It is a conjugate base of a pentadecanoic acid.
SMILES: CC1=CC(=O)CC([C@@]1(/C=C/C(=C\\C(=O)O)/C)O)(C)C
The molecule is the (1'R)-(-) enantiomer of abscisic acid, which does not occur naturally. It has a role as a plant hormone. It is an enantiomer of a (+)-abscisic acid.
SMILES: C[C@H](CCC(=O)O)[C@H]1CC(=O)[C@@]2([C@@]1(CC(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)C)C
The molecule is a tetracyclic triterpenoid that is 25,26,27-trinorlanost-8-en-24-oic acid substituted by hydroxy groups at positions 3 and 7 and oxo groups at positions 11 and 15 respectively (the 3beta,5alpha,7beta stereoisomer). Isolated from the fruiting bodies of Ganoderma lucidum, it exhibits cytotoxicity against tumour cells. It has a role as a metabolite, an EC 3.1.1.8 (cholinesterase) inhibitor and an antineoplastic agent. It is a tetracyclic triterpenoid, a cyclic terpene ketone, a dioxo monocarboxylic acid and a secondary alcohol.
SMILES: CC(C)C1CCC(CC1)C(=O)N[C@H](CC2=CC=CC=C2)C(=O)O
The molecule is an N-acyl-D-phenylalanine resulting from the formal condensation of the amino group of D-phenylalanine with the carboxy group of trans-4-isopropylcyclohexanecarboxylic acid. An orally-administered, rapidly-absorbed, short-acting insulinotropic agent, it is used for the treatment of type 2 diabetes mellitus. It has a role as an EC 3.4.14.5 (dipeptidyl-peptidase IV) inhibitor and a hypoglycemic agent.
SMILES: C1[C@@H](CN[C@@H]1C(=O)O)O
The molecule is l-Proline in which a hydrogen at the 4-position of the pyrrolidine ring is substituted by a hydroxy group (S-configuration). It has a role as a metabolite. It is a non-proteinogenic L-alpha-amino acid and a 4-hydroxyproline. It is a tautomer of a cis-4-hydroxy-L-proline zwitterion.
SMILES: CC1=C(NN=C1)C(=O)O
The molecule is a memebr of the class of pyrazoles that is 1H-pyrazole with methyl and carboxylic acid group substituents at positions 4 and 3 respectively. It has a role as a metabolite. It is a member of pyrazoles and a monocarboxylic acid. It derives from a hydride of a 1H-pyrazole.
SMILES: C1=CC=C(C(=C1)CCC(=O)O)C(F)(F)F
The molecule is a monocarboxylic acid comprising propionic acid having a 2-(trifluoromethyl)phenyl group at the 3-position. It is a monocarboxylic acid and a member of (trifluoromethyl)benzenes. It derives from a propionic acid.
SMILES: C(C=O)[C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
The molecule is a deoxyaldohexose phosphate comprising 2-deoxy-D-glucose having the phosphate group at the 6-position. It has a role as an Escherichia coli metabolite and a Mycoplasma genitalium metabolite. It derives from a D-glucose. It is a conjugate acid of a 2-deoxy-D-glucose 6-phosphate(2-).
SMILES: CC[C@H](/C=C/C=C\\C/C=C\\C=C\\C=C\\[C@H]1[C@@H](O1)CCCC(=O)[O-])O
The molecule is an epoxy hydroxyeicosapentaenoate anion arising from deprotonation of the carboxylic acid function of 5(S),6(S)-epoxy-18(R)-hydroxy-(7E,9E,11Z,14Z,16E)-eicosapentaenoic acid; major species at pH 7.3. It is a hydroxy polyunsaturated fatty acid anion, an icosanoid anion, a long-chain fatty acid anion and a 5(S),6(S)-epoxy-18-hydroxy-(7E,9E,11Z,14Z,16E)-icosapentaenoate. It is a conjugate base of a 5(S),6(S)-epoxy-18(R)-hydroxy-(7E,9E,11Z,14Z,16E)-icosapentaenoic acid.
SMILES: CCCCCCCCCCCC(CC(=O)O[C@H]1[C@@H]([C@H](OC([C@@H]1N)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)O
The molecule is a UDP-amino sugar having 3-O-(3-hydroxytetradecanoyl)-D-glucosamine as the amino sugar component. It derives from an UDP-D-glucosamine. It is a conjugate acid of an UDP-3-O-(3-hydroxytetradecanoyl)-D-glucosamine(1-).
SMILES: CC1=CC(=CC(=C1C[C@@H](C(=O)N(CC2=CC(=C(C=C2)OC)C(=O)O)[C@@H](C)C3=NC=C(N3)C4=CC=CC=C4)N)C)C(=O)N
The molecule is an amino acid amide obtained by the formal condensation of the carboxy group of 4-carbamoyl-2,6-dimethyl-L-phenylalanine with the secondary amino group of 2-methoxy-5-({[(1S)-1-(4-phenylimidazol-2-yl)ethyl]amino}methyl)benzoic acid. It has mixed opioid receptor activity and is used for treatment of irritable bowel syndrome with diarrhoea. It has a role as a mu-opioid receptor agonist, a delta-opioid receptor antagonist, a kappa-opioid receptor agonist and a gastrointestinal drug. It is a member of imidazoles, a methoxybenzoic acid, a member of benzamides, a L-phenylalanine derivative and an amino acid amide.
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2C[C@H]([C@@]3([C@@H]4[C@@H](CC[C@@]3(C2)O)[C@]5(CC[C@@H]([C@]5(C[C@H]4O)C)C6=CC(=O)OC6)O)CO)O)O)O)O
The molecule is a steroid hormone that is a multi-hydroxylated alpha-L-rhamnosyl cardenoloide. It binds to and inhibits the plasma membrane Na(+)/K(+)-ATPase (sodium pump). It has been isolated naturally from Strophanthus gratus. It has a role as an EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor, an EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitor, an EC 2.3.3.1 [citrate (Si)-synthase] inhibitor, an EC 3.1.3.41 (4-nitrophenylphosphatase) inhibitor, a plant metabolite, a cardiotonic drug, an ion transport inhibitor and an anti-arrhythmia drug. It is a cardenolide glycoside, a steroid hormone, an alpha-L-rhamnoside, a 14beta-hydroxy steroid, a 5beta-hydroxy steroid and an 11alpha-hydroxy steroid. It is a conjugate acid of an ouabain(1-).
SMILES: CCCCC/C=C\\C/C=C\\CCCC(=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
The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of cis,cis-tetradeca-5,8-dienoic acid It is an unsaturated fatty acyl-CoA, a long-chain fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA.
SMILES: C/C(=C\\CC/C(=C/CC[C@@](C)(C=C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)/C)/CC/C=C(/C)\\CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
The molecule is a diterpene glycoside that is 20-hydroxygeranyllinalool substituted carrying beta-D-glucosyl and beta-D-glucosyl-(1->2)-beta-D-glucosyl residues at position O-3 and O-20 respectively. It has a role as a plant metabolite. It is a diterpene glycoside, a beta-D-glucoside and a sophoroside. It derives from a geranyllinalool.
SMILES: CSCCCCCC(C(=O)O)NO
The molecule is an N-hydroxy-alpha-amino acid having a 6-thiaheptyl substituent at the 2-position. It derives from a trihomomethionine. It is a conjugate acid of a N-hydroxytrihomomethioninate.
SMILES: C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]4[C@@]5([C@@]3(CCCC5)C)O4)C
The molecule is the epoxy steroid formed from cholest-5-ene by formal addition of oxygen across the 5,6 double bond with alpha-configuration at both C-5 and C-6. It derives from a hydride of a 5alpha-cholestane.
SMILES: CC1=CCC[C@]2([C@H]1CC3=C(C2=O)OC=C3C)C
The molecule is a sesquiterpenoid that is 4,4a,7,8,8a,9-hexahydronaphtho[2,3-b]furan substituted by methyl groups at positions 3, 5 and 8a and an oxo group at position 9 (the 4aS,8aS stereoisomer). It is isolated from the methanol extract of the whole plant of Chloranthus japonicus and acts as a chitin synthase inhibitor. CJ-01 also shows antifungal activity against various human and phytophathogenic fungi. It has a role as a metabolite, an EC 2.4.1.16 (chitin synthase) inhibitor and an antifungal agent. It is a sesquiterpenoid, an enone, a cyclic ether, an organic heterotricyclic compound, an aromatic ketone and a cyclic terpene ketone.
SMILES: CC(C)(C#C)NC(=O)C1=CC(=CC(=C1)Cl)Cl
The molecule is a member of the class of benzamides resulting from the formal condensation of the carboxy group of 3,5-dichlorobenzoic acid with the amino group of 2-methylbut-3-yn-2-amine. It is used as a systemic post-emergent herbicide for the control grass and broadleaf weeds in a wide range of in a wide variety of fruit and root crops. It has a role as a herbicide and an agrochemical. It is a dichlorobenzene, a terminal acetylenic compound and a member of benzamides.
SMILES: C1=CC2=C(N=C1)N=C(O2)C3=C(C=CC(=C3)NC(=O)C4=CC=CO4)Cl
The molecule is an aromatic amide obtained by formal condensation of the carboxy group of 2-furoic acid with the aromatic amino group of 4-chloro-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)aniline. It has a role as a proteasome inhibitor and an antiparasitic agent. It is an oxazolopyridine, a member of furans, an aromatic amide, a ring assembly and a member of monochlorobenzenes. It derives from a 2-furoic acid.
SMILES: C[C@H]1[C@@H]2CN3CCC4=C([C@H]3C[C@@H]2C(=CO1)C(=O)OC)NC5=CC=CC=C45
The molecule is a monoterpenoid indole alkaloid with formula C21H24N2O3, isolated from Vinca sardoa and Uncaria rhynchophylla. It has a role as a plant metabolite. It is a monoterpenoid indole alkaloid, a methyl ester and an organic heteropentacyclic compound.
SMILES: CCSC(=O)N1CCCCCC1
The molecule is a member of the class of azepanes that is azepane in which the nitrogen is substituted by an (ethylsulfanyl)carbonyl group, -C(=O)SEt. A thiocarbamate herbicide not approved for use in the U.S. or European Union, it is used control grass weeds in rice paddies. It has a role as an antispermatogenic agent, a herbicide and an agrochemical. It is a member of azepanes and a monothiocarbamic ester.
SMILES: CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCC2=CC=C(C=C2)C(F)(F)F)O)O
The molecule is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and a 6-(4-trifluoromethyl)hexanoyl group attached to the nitrogen. It derives from an alpha-D-galactose.
SMILES: CCCCCCCCCCCCCCCC(=O)OCCCC
The molecule is a hexadecanoate ester obtained by formal condensation of the carboxy group of hexadecanoic acid with the hydroxy group of butanol. It has a role as an animal metabolite, a plant metabolite and an insect repellent.
SMILES: C[C@@H](C(=O)O)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)N
The molecule is a tetrapeptide composed of L-glutamic acid, L-lysine, L-tryptophan and L-alanine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-glutamic acid, a L-lysine, a L-tryptophan and a L-alanine.
SMILES: C(CCN)CCO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O
The molecule is a mannooligosaccharide derivative consisting of a D-mannosyl residue alpha-linked to a 5-aminopentyl group and which carries an alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl unit linked (1->3) and an alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->3)-[alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)]-alpha-D-mannosyl unit linked (1->6). It is a glycoside and a mannooligosaccharide derivative.
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC([C@@H]([C@H]2O)NC(=O)C)O)CO)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O
The molecule is an aminoheptasaccharide that is the MAN-3 glycan, alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc, in which the (1->6) linked mannosyl group has been glycosylated at positions 3 and 6 by alpha-D-mannopyranosyl groups. It is an amino heptasaccharide and a high-mannose oligosaccharide.
SMILES: C1[C@H]2C[NH2+][C@@H](CC3=C[C@@H](C(=O)C=C3)C4=C(C=CC1=C4)O)CN2
The molecule is this is the major tautomer at pH 7.3 of compound 13 of pmid:27690412 It derives from a herquline A(1+).