jablonkagroup/chebi_20 huggingface dataset:
SMILES: CC1=C(C=CC=C1Cl)NC2=CC=CC=C2C(=O)O
The molecule is an aminobenzoic acid that is anthranilic acid in which one of the hydrogens attached to the nitrogen is replaced by a 3-chloro-2-methylphenyl group. Tolfenamic acid is used specifically for relieving the pain of migraine. It also shows anticancer activity. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor and an EC 2.7.1.33 (pantothenate kinase) inhibitor. It is an aminobenzoic acid, an organochlorine compound and a secondary amino compound. It derives from an anthranilic acid.
SMILES: C/C=C\\1/C[N+]2=CC[C@@H]1[C@](C3=C(CC2)C4=CC=CC=C4N3)(C=O)C(=O)OC
The molecule is a four-electron reduction will result in CHEBI:9260 It is an organic heterotetracyclic compound, a monoterpenoid indole alkaloid and a methyl ester.
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)C4=CC(=C(C=C4)O)OC)O
The molecule is a member of the class of benzoyl-CoAs having 4-hydroxy-3-methoxybenzoyl (also known as vanilloyl) as the aroyl group. A potential intermediate of vanillate biosynthesis.
SMILES: CC1=CC=CC(C1(C(=O)[O-])O)O
The molecule is the conjugate base of 1,6-dihydroxy-2-methylcyclohexa-2,4-dienecarboxylic acid; major species at pH 7.3. It is a conjugate base of a 1,6-dihydroxy-2-methylcyclohexa-2,4-dienecarboxylic acid.
SMILES: CC1([C@@H]2CC[C@]1(C(=O)C2)CS(=O)(=O)[O-])C
The molecule is the S enantiomer of camphorsulfonate. It is a conjugate base of a (S)-camphorsulfonic acid. It is an enantiomer of a (R)-camphorsulfonate.
SMILES: C[C@@H]([C@H](C(=O)[O-])N)O
The molecule is the D-enantiomer of threoninate. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a D-threonine. It is an enantiomer of a L-threoninate.
SMILES: CC[C@H](C)[C@@H](C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)/C=C/C2=CC(=CC=C2)C(F)(F)F)NC(=O)[C@H](CC(=O)O)NC(=O)C
The molecule is a mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a {(2E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl}- group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine. It has a role as a mimotope. It is a polypeptide and a lipopeptide.
SMILES: [C@@H]1([C@@H]([C@H]([C@H]([C@H]([C@@H]1O)OP(=O)(O)OC2[C@H]([C@H](C([C@H]([C@@H]2O)O)O)O)O)O)OP(=O)(O)O)O)O
The molecule is an inositol phosphate consisting of two units of 1L-myo-inositol phosphate in which the phosphate group of the first is joined to the 3-position of the second. It is a conjugate acid of a bis(1L-myo-inositol) 3,1'-phosphate 1-phosphate(3-).
SMILES: C(CN)C(=O)N
The molecule is an amino acid amide compound consisting of propionamide having a 3-amino substituent. It is a conjugate base of a beta-alaninium amide.
SMILES: CC1=C(C(=CC=C1)C)N(CCOC)C(=O)CS(=O)(=O)O
The molecule is an organosulfonic acid that is 2-oxoethanesulfonic acid substituted by a (2,6-dimethylphenyl)(2-methoxyethyl)amino group at position 2. It is a metabolite of the herbicide dimethachlor. It has a role as a marine xenobiotic metabolite. It is an aromatic amide, an ether and an organosulfonic acid.
SMILES: CC(C)(C)C1=CC=C(C=C1)C[NH+]2CC[NH+](CC2)C(C3=CC=CC=C3)C4=CC=C(C=C4)Cl
The molecule is an ammonium ion that results from the protonation of both of the nitrogens of buclizine. It is a conjugate acid of a buclizine.
SMILES: C[C@@]1(CCC[C@]2([C@H]1CC[C@@]3([C@@H]2C[C@H]([C@]4([C@H]3CCC5=C4C(=O)OC5)C)O)C)C)CO
The molecule is a scalarane sesterterpenoid isolated from the marine sponge Hyrtios erectus and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a gamma-lactone, an organic heteropentacyclic compound, a scalarane sesterterpenoid, a secondary alcohol, a terpene lactone and a primary alcohol.
SMILES: C1=CC=C(C(=C1)C2C(O2)(CN3C=NC=N3)C4=CC=C(C=C4)F)Cl
The molecule is an epoxide that is oxirane substituted by a 2-chlorophenyl, 4-fluorophenyl and a 1H-1,2,4-triazol-1-ylmethyl groups. It is an epoxide, a member of monochlorobenzenes, a member of monofluorobenzenes and a member of triazoles.
SMILES: C(CN)[C@@H](C(=O)O)N
The molecule is a 2,4-diaminobutyric acid that has S-configuration. It has a role as a plant metabolite. It derives from a butyric acid. It is a conjugate base of a L-2,4-diazaniumylbutyrate. It is a conjugate acid of a L-2,4-diaminobutyrate. It is an enantiomer of a D-2,4-diaminobutyric acid.
SMILES: C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)NC(=O)C)O[C@H]5[C@H]([C@@H]([C@@H]([C@@H](O5)C)O)O)O)NC(=O)C)O[C@H]6[C@H]([C@H](OC([C@@H]6O)O)CO)O)CO)O)O)O
The molecule is a branched amino hexasaccharide consisting of D-galactose at the reducing end with an alpha-L-fucosyl-(1->2)-[N-acetyl-beta-D-galactosaminyl-(1->3)]-beta-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl moiety attached at the 3-position. It is an amino hexasaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.
SMILES: CCN(CC)C(=O)C(C)OC1=CC=CC2=CC=CC=C21
The molecule is a monocarboxylic acid amide that is propanamide substituted by two ethyl groups at the nitrogen atom and a naphthalen-1-yloxy group at position 2. It is an aromatic ether, a monocarboxylic acid amide and a member of naphthalenes.
SMILES: CC(C)(CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)O
The molecule is an O-acylcarnitine having 3-hydroxyisovaleryl as the acyl substituent. It has a role as a human metabolite. It derives from a 3-hydroxyisovaleric acid.
SMILES: CCC(C)CCC(CO)C(C)C
The molecule is a primary alcohol that is 1-heptanol substituted by an isopropyl group at position 2 and a methyl group at position 5. It has a role as a human metabolite. It derives from a hydride of a heptane.
SMILES: C1=C(C=C(C(=C1O)O)O)/C=C\\2/C(=O)C3=C(C=C(C=C3O2)O)O
The molecule is the 3,4,5-trihydrobenzylidene derivative of 4,6-dihydroxy-1-benzofuran-3(2H)-one. Its glucoside is a significant contributor to the yellow colour of Antirrhinum majus (snapdragon) flowers. It has a role as a metabolite. It is a member of phenols and a member of 1-benzofurans.
SMILES: C([C@@H](C(=O)O)N=CN)C(=O)O
The molecule is an aspartic acid derivative that is the N-formimidoyl derivative of L-aspartic acid. It has a role as a bacterial xenobiotic metabolite. It is a C4-dicarboxylic acid and a L-aspartic acid derivative. It is a conjugate acid of a N-iminiumylmethyl-L-aspartate and a N-formimidoyl-L-aspartate(2-).
SMILES: CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCCCCC)O
The molecule is a sphingomyelin 41:1 in which the N-acyl group and sphingoid base are specified as tricosanoyl and sphingosine respectively. It has a role as a mouse metabolite and a ceramide allergen. It derives from a tricosanoic acid.
SMILES: CC(C)[C@H](C(=O)O)N
The molecule is the D-enantiomer of valine. It is a valine and a D-alpha-amino acid. It is a conjugate base of a D-valinium. It is a conjugate acid of a D-valinate. It is an enantiomer of a L-valine. It is a tautomer of a D-valine zwitterion.
SMILES: CCCCCC(C(C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O)O)O
The molecule is a DHET obtained by formal dihydroxylation across the 14,15-double bond of arachidonic acid. It has a role as a mouse metabolite. It is a DHET, a secondary allylic alcohol and a diol. It is a conjugate acid of a (5Z,8Z,11Z)-14,15-dihydroxyicosatrienoate.
SMILES: C[C@@H](NCC1=C2C(=CC(=C1)Br)NC(=O)C(=O)N2)P(=O)(O)O.Cl
The molecule is a hydrochloride that is the monohydrochloride salt of CGP 78608. Potent and selective NMDA antagonist that acts through the glycine site (IC50 = 5 nM). Displays >500-fold selectivity over kainate and AMPA receptors (IC50 values are 2.7 and 3 muM respectively). Anticonvulsant in vivo following systemic administration. It has a role as a prodrug, a NMDA receptor antagonist and an anticonvulsant. It is a conjugate base of a CGP 78608(1+).
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[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)O)O)CO)CO)O)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O
The molecule is an amino tetrasaccharide comprising beta-D-glucose at the reducing end with a beta-D-glucosyl-(1->6)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-glucosyl group attached at the 4-position. It is an amino tetrasaccharide and a glucosamine oligosaccharide.
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)C=C)O
The molecule is tetraanion of acryloyl-CoA arising from deprotonation of phosphate and diphosphate functions. It has a role as a human metabolite. It is a conjugate base of an acryloyl-CoA.
SMILES: C1=CC=C(C(=C1)/C=C/C(=O)O)O
The molecule is a monohydroxycinnamic acid in which the hydroxy substituent is located at C-2 of the phenyl ring. It has a role as a plant metabolite. It is a conjugate acid of a 2-coumarate.
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC
The molecule is a 1,2-diacyl-sn-glycerol 3-phosphate in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and 5Z,8Z,11Z,14Z-eicosatetraenoyl (arachidonoyl) respectively. It is a conjugate acid of a 1-hexadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphate(2-).
SMILES: CC[C@@H](C)[C@@H](C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@H](CC1=CC=CC=C1)C(=O)N2CCC[C@H]2C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)N(C)C(=O)[C@H](CC(=O)N)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](CC4=CC=CC=C4)NC(=O)COC
The molecule is a polypeptide isolated from a marine sponge Theonella sp. and has been found to inhibit the growth of P388 murine leukemia cells. It has a role as a metabolite and an antineoplastic agent.
SMILES: CCCCCCCC/C=C\\CCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC
The molecule is a phosphatidylcholine O-38:5 in which the alkenyl group at position 1 is (9Z)-octadecenyl and the acyl group at position 2 is (5Z,8Z,11Z,14Z)-eicosatetraenoyl respectively. It has a role as a mouse metabolite. It derives from an arachidonic acid.
SMILES: CC(C)C[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N
The molecule is a dipeptide formed from L-leucine and L-proline residues. It has a role as a metabolite. It derives from a L-leucine and a L-proline. It is a tautomer of a Leu-Pro zwitterion.
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)NC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\\CCCCCCCC
The molecule is an N-acyl-O-(3-sn-phosphatidyl)-L-serine obtained by formal condensation of the carboxy group of hexadecanoic acid with the amino group of 1-octadecanoyl-2-oleoyl-sn-glycero-3-phospho-L-serine. It has a role as a mouse metabolite. It derives from a 1-stearoyl-2-oleoyl-sn-glycero-3-phosphoserine. It is a conjugate acid of a N-hexadecanoyl-O-(1-octadecanoyl-2-oleoyl-sn-glycero-3-phospho)-L-serine(2-).
SMILES: C1=CC(=CC=C1CCCC(=O)O)NS(=O)(=O)C2=CC=C(C=C2)N
The molecule is a sulfonamide consisting of 4-phenylbutanoic acid with a 4-aminobenzenesulfonamido group at the phenyl 4-position. It has a role as a hapten. It is a sulfonamide and a monocarboxylic acid.
SMILES: CC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCN)O)O)O
The molecule is an acyclic desferrioxamine. It has a role as an iron chelator and a siderophore. It is a conjugate acid of a desferrioxamine B(3-).
SMILES: C[C@]12C[C@@H]3[C@]4([C@]56[C@H]1C(=O)[C@](O5)([C@@H]7C[C@@H](C8=CC=CC(=O)[C@@]8([C@H]7CC[C@]6(C(=O)O4)O)C)O)OC[C@H]2C(=O)O3)C
The molecule is a physalin with antimalarial activity isolated from Physalis angulata. It has a role as an antimalarial. It is an enone, a 6alpha-hydroxy steroid, a lactone, an organic heteroheptacyclic compound and a physalin.
SMILES: CN1CC[C@@H]([C@@H](C1)O)C2=C(C=C(C3=C2OC(=CC3=O)C4=CC=CC=C4Cl)O)O
The molecule is a synthetic dihydroxyflavone that is 5,7-dihydroxyflavone which is substituted by a 3-hydroxy-1-methylpiperidin-4-yl group at position 8 and by a chlorine at the 2' position (the (-)-3S,4R stereoisomer). A cyclin-dependent kinase 9 (CDK9) inhibitor, it has been studied for the treatment of acute myeloid leukaemia, arthritis and atherosclerotic plaque formation. It has a role as an antineoplastic agent, an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor, an antirheumatic drug and an apoptosis inducer. It is a dihydroxyflavone, a hydroxypiperidine, a member of monochlorobenzenes and a tertiary amino compound. It is a conjugate base of an alvocidib(1+).
SMILES: [Mn+2]
The molecule is a divalent metal cation in which the metal is manganese. It has a role as a cofactor. It is a divalent metal cation, a manganese cation and a monoatomic dication.
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]2O[C@H]3[C@H]([C@H](OC([C@@H]3O)O)CO)O)CO)O)O)O)O)O)O
The molecule is a trisaccharide consisting of 2 alpha-D-glucopyranose residues and a D-galactopyranose residue joined in sequence by (1->2) and (1->3) residues. It derives from an alpha-D-Glcp-(1->2)-alpha-D-Glcp.
SMILES: CN1C(=O)[C@@]2(C3=C(C4=C(C5=C(N4[C@@]2(C1=O)O)C=CC(=C5)Cl)OC)NC6=C3C=C(C=C6)Cl)O
The molecule is 8a,13-dihydrobenzo[2,3]pyrrolo[3',4':5,6]indolizino[8,7-b]indole-6,8(5aH,7H)-dione which is substituted by chlorines at positions 2 and 10, hydroxy groups at positions 5a and 8a, a methoxy group at position 14, and a methyl group at position 7 (the 5aR,8aS diastereoisomer). It has been isolated from the culture broth of Streptomyces uncialis. It is a cladoniamide, an organic heterohexacyclic compound, an organochlorine compound, a dicarboximide, a tertiary alcohol and a diol.
SMILES: C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(=O)[C@@H]4[C@@]3(C[C@H]([C@H](C4)O)O)C)C)[C@H]([C@@H]([C@@H](C)C(C)C)O)O
The molecule is a brassinosteroid, a 2alpha-hydroxy steroid, a 3alpha-hydroxy steroid, a 22-hydroxy steroid, a 23-hydroxy steroid and a 6-oxo steroid. It has a role as a plant growth stimulator.
SMILES: CC(=CCC1=CC2=C(C(=C1O)CC=C(C)C)O[C@@H]([C@H](C2=O)O)C3=CC=C(C=C3)O)C
The molecule is a trihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 3, 7 and 4' and prenyl groups at positions 6 and 8. Isolated from the roots of Lespedeza floribunda, it acts as a melanin synthesis inhibitor. It has a role as a metabolite and a melanin synthesis inhibitor. It is a member of dihydroflavonols, a trihydroxyflavanone, a secondary alpha-hydroxy ketone and a member of 4'-hydroxyflavanones. It derives from a (2S)-flavanone.
SMILES: CCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)OC(=O)CCC
The molecule is a 1-phosphatidyl-1D-myo-inositol in which the two phosphatidyl acyl groups are specified as butanoyl. It is a 1-phosphatidyl-1D-myo-inositol and a butyrate ester. It derives from a butyric acid. It is a conjugate acid of a 1,2-dibutyryl-sn-glycero-3-phospho-(1'D-myo-inositol)(1-).
SMILES: C=CCC(C/C(=N\\OS(=O)(=O)[O-])/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O
The molecule is a glucosinolate that is glucobrassicanapin which has been hydroxylated at the 3-position of the hex-5-enimidoyl chain. It derives from a glucobrassicanapin(1-). It is a conjugate base of a gluconapoleiferin.
SMILES: C[C@@]12[C@]3(C[C@@H]4[C@]3([C@H](O1)CC4=O)COC(=O)C5=CC=CC=C5)O[C@H]6[C@H](O2)[C@H]([C@@H]([C@H](O6)CO)O)O
The molecule is an organic heteropentacyclic compound with formula C23H26O10, isolated from several species of Paeoniae. It has a role as a plant metabolite. It is a benzoate ester, an organic heteropentacyclic compound, a cyclic ketal, a cyclic ketone and a bridged compound.
SMILES: C1=CC(=C(C=C1/C=C/C(=O)O)O)[O-]
The molecule is the conjugate base of trans-caffeic acid; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a trans-caffeic acid.
SMILES: CCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCCCCC
The molecule is a beta-diketone that is hentriacontane in which the hydrogens at position 14 and 16 are replaced by oxo groups. It derives from a hydride of a hentriacontane.
SMILES: C1[C@@H]([C@H](O[C@H]1N2C=C(C(=NC2=O)N)I)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
The molecule is a 2'-deoxycytidine phosphate that is 2'-deoxycytidine-5'-triphosphate in which the hydrogen at position 5 on the cytosine ring is replaced by iodine. It is a 2'-deoxycytidine phosphate and an organoiodine compound. It derives from a dCTP.
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)NC(=O)C)O[C@@H]3[C@H]([C@H]([C@H](OC3O)CO)O)O)CO)CO)O)O
The molecule is an amino trisaccharide consisting of two 2-acetamido-2-deoxy-beta-D-glucopyranose residues and a D-galactopyranose residue joined in sequence by (1->4) and (1->2) glycosidic linkages. It is an amino trisaccharide and a member of acetamides.
SMILES: C1=CC=C(C=C1)NC(=O)C2=CC=CC=C2I
The molecule is a member of the class of benzamides, obtained by formal condensation of the carboxy group of 2-iodobenzoic acid with the amino group of aniline. An obsolete fungicide once used mainly to control rust diseases. It has a role as an EC 1.3.5.1 [succinate dehydrogenase (quinone)] inhibitor and an antifungal agrochemical. It is a member of benzamides, an anilide, an organoiodine compound and a benzanilide fungicide.
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)/C=C/C4=CC=CC=C4)O
The molecule is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of cinnamic acid. It derives from a coenzyme A. It is a conjugate acid of a cinnamoyl-CoA(4-).
SMILES: C/C(=C\\COP(=O)([O-])OP(=O)([O-])[O-])/CC[C@@H]1[C@]2(CCCC([C@@H]2CC[C@@]1(C)O)(C)C)C
The molecule is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of copal-8-ol diphosphate; major species at pH 7.3. It is a conjugate base of a copal-8-ol diphosphate.
SMILES: CC(C)([C@H](C[C@]1(C2=CC=CC=C2N(C1=O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O
The molecule is an indole alkaloid that is 2,3-dihydro-1H-indole substituted by hydroxy group at position 3, a 2,3-dihydroxy-3-methylbutyl group at position 3, an oxo group at position 2 and a beta-D-glucopyranosyl group attached to the indolic nitrogen. It has been isolated from the ethanol extract of the stems of Brucea mollis. It has a role as a metabolite and a plant metabolite. It is a N-glycosyl compound, an indole alkaloid, a cyclic ketone, a tertiary alcohol and a secondary alcohol.
SMILES: CC(=O)[C@H]1CC[C@@H]2[C@@]1(C[C@@H]3[C@]4([C@H]2CCC5=CC(=O)CC[C@@]54C)O3)C
The molecule is an epoxy steroid that is pregn-4-ene-3,20-dione which has an epoxy group whose oxygen is attached to the 9alpha and 11alpha-positions. It is a 20-oxo steroid, a C21-steroid, a 3-oxo-Delta(4) steroid and an epoxy steroid. It derives from a hydride of a pregnane.
SMILES: C1C(C(=O)NO1)N
The molecule is a member of the class of oxazolidines that is isoxazoldin-3-one which is substituted at position 4 by an amino group. It is a serine derivative, a member of oxazolidines, a primary amino compound and a hydroxamic acid ester.
SMILES: C[C@](CS(=O)(=O)C1=CC=C(C=C1)F)(C(=O)NC2=CC(=C(C=C2)C#N)C(F)(F)F)O
The molecule is a N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)sulfonyl]-2-hydroxy-2-methylpropanamide that is the (R)-enantiomer of bicalutamide. It has a role as an androgen antagonist and an antineoplastic agent. It is an enantiomer of a (S)-bicalutamide.
SMILES: CC1=C(N=C(C(=N1)C)C)C
The molecule is a member of the class of pyrazines that is pyrazine in which all four hydrogens have been replaced by methyl groups. An alkaloid extracted from Chuanxiong (Ligusticum wallichii). It has a role as an antineoplastic agent, an apoptosis inhibitor, a neuroprotective agent, a vasodilator agent, a platelet aggregation inhibitor and a bacterial metabolite. It is a member of pyrazines and an alkaloid.
SMILES: C(CN)C(C(=O)O)N
The molecule is a diamino acid that is butyric acid in which a hydrogen at position 2 and a hydrogen at position 4 are replaced by amino groups. It is a diamino acid, a gamma-amino acid and a non-proteinogenic alpha-amino acid. It derives from a butyric acid.
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]2O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@@H]5[C@H](O[C@H]([C@@H]([C@H]5O)O)O)CO)CO)O)NC(=O)C)CO)O)O)O)O)O
The molecule is alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-Glcp in which the configuration at the anomeric carbon of the glucose residue is beta. It has a role as an epitope.
SMILES: C1=CC(=C(C=C1N=NC2=CC(=C(C=C2)[O-])C(=O)O)C(=O)O)[O-]
The molecule is a dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of 3,3'-azobis(6-hydroxybenzoic acid) (olsalazine). It is a conjugate base of an olsalazine.
SMILES: CCCCCCCCCCCC(=O)NCCOP(=O)([O-])OC[C@@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)OC(=O)CCCCCCC/C=C\\CCCCCCCC
The molecule is an N-acylphosphatidylethanolamine(1-) in which the N-acyl group is specified as lauroyl (dodecanoyl) while the phosphatidyl acyl groups are both specified as oleoyl (9Z-octadecenoyl); major species at pH 7.3. It is a conjugate base of a N-lauroyl-1,2-dioleoyl-sn-glycero-3-phosphoethanolamine.
SMILES: C=C1[C@H](C[C@@H]([C@H]1CO)O)N2C=NC3=C2N=C(NC3=O)N.O
The molecule is the monohydrate form of entecavir. A synthetic analogue of 2'-deoxyguanosine, entecavir is a nucleoside reverse transcriptase inhibitor with selective antiviral activity against hepatitis B virus. It is phosphorylated intracellularly to the active triphosphate form, which competes with deoxyguanosine triphosphate, the natural substrate of hepatitis B virus reverse transcriptase, inhibiting every stage of the enzyme's activity, although it has no activity against HIV. Enteclavir is used for the treatment of chronic hepatitis B. It has a role as an EC 2.7.7.49 (RNA-directed DNA polymerase) inhibitor and an antiviral drug. It contains an entecavir (anhydrous).
SMILES: C/C(=N/OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
The molecule is an alkylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose attached to a N-(sulfooxy)ethanimidoyl group at the anomeric sulfur. It is a conjugate acid of a glucocapparin(1-).
SMILES: C1=CC=C(C=C1)C(=O)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC=CC=C3CO)CO)O)O
The molecule is an aryl beta-D-glucoside that is salicin in which the hydrogen of the 2-hydroxy group is replaced by a benzoyl group. It is found in the leaves and bark of willows and poplars. It has a role as a plant metabolite. It is a member of benzyl alcohols, a benzoate ester, a monosaccharide derivative, an aryl beta-D-glucoside and an aromatic primary alcohol. It derives from a salicin.
SMILES: CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)COS(=O)(=O)[O-])OS(=O)(=O)[O-])O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)[O-])O)O)O
The molecule is a polysaccharide acid oxoanion arising from global deprotonation of the carboxylic and sulfonic acid groups of the repeating units in chondroitin 4',6'-disulfate; major species at pH 7.3. It derives from a chondroitin 6'-sulfate anion and a chondroitin 4'-sulfate anion.
SMILES: C[C@@]1(CSC(=N1)C(C)(C)[C@@H]([C@@H]2CSC(N2)[C@H]3CSC(=N3)C4=CC=CC=C4O)O)C(=O)O
The molecule is a member of the class of thiazolidines that is (4S)-4-methyl-4,5-dihydro-1,3-thiazole-4-carboxylic acid which is substituted at position 2 by a (1S)-1-hydroxy-1-{(4R)-2-[(4R)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazolidin-4-yl}-2-methylpropan-2-yl group. A siderophore found in the gram-negative bacterium species, Yersinia enterocolitica and Yersinia pestis. It has a role as a siderophore and a bacterial metabolite. It is a member of phenols, a member of thiazolidines, a monocarboxylic acid and a secondary alcohol. It is a conjugate acid of a yersiniabactin(1-).