introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a glucocorticoid steroid having a highly oxygenated pregna-1,4-diene structure. It is used mainly in the treatment of asthma and non-infectious rhinitis and for treatment and prevention of nasal polyposis. It has a role as an anti-inflammatory drug, a bronchodilator agent and a drug allergen. It is an 11beta-hydroxy steroid, a glucocorticoid, a cyclic acetal, a 20-oxo steroid, a 21-hydroxy steroid, a 3-oxo-Delta(1),Delta(4)-steroid and a primary alpha-hydroxy ketone. It derives from a hydride of a pregnane.
IUPAC name: (1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
SMILES: CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
SELFIES: [C][C][C][C][O][C@@H1][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][=C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C@@H1][Branch1][C][O][C][C@][Ring1][P][Branch1][C][C][C@][Ring2][Ring1][Branch1][Branch1][#Branch1][C][=Branch1][C][=O][C][O][O][Ring2][Ring1][N]
InChI: InChI=1S/C25H34O6/c1-4-5-21-30-20-11-17-16-7-6-14-10-15(27)8-9-23(14,2)22(16)18(28)12-24(17,3)25(20,31-21)19(29)13-26/h8-10,16-18,20-22,26,28H,4-7,11-13H2,1-3H3/t16-,17-,18-,20+,21?,22+,23-,24-,25+/m0/s1
Topological polar surface area: 93.1
XLogP: 2.5
The molecule is a benzenediol that is benzene dihydroxylated at positions 1 and 3. It has a role as an erythropoietin inhibitor and a sensitiser. It is a benzenediol and a member of resorcinols.
IUPAC name: benzene-1,3-diol
SMILES: Oc1cccc(O)c1
SELFIES: [O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1]
InChI: InChI=1S/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H
Topological polar surface area: 40.5
XLogP: 0.8
The molecule is a diester that is diethyl succinate in which position 2 is substituted by a (dimethoxyphosphoryl)thio group. It is a diester, an ethyl ester and an organic thiophosphate.
IUPAC name: diethyl 2-dimethoxyphosphorylsulfanylbutanedioate
SMILES: CCOC(=O)CC(SP(=O)(OC)OC)C(=O)OCC
SELFIES: [C][C][O][C][=Branch1][C][=O][C][C][Branch1][N][S][P][=Branch1][C][=O][Branch1][Ring1][O][C][O][C][C][=Branch1][C][=O][O][C][C]
InChI: InChI=1S/C10H19O7PS/c1-5-16-9(11)7-8(10(12)17-6-2)19-18(13,14-3)15-4/h8H,5-7H2,1-4H3
Topological polar surface area: 113.0
XLogP: 0.6
The molecule is a monocarboxylic acid anion that is the conjugate base of (1R)-1,4,5,10-tetrahydrophenazine-1-carboxylic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an aromatic amino-acid anion and a monocarboxylic acid anion. It is a conjugate base of a (1R)-1,4,5,10-tetrahydrophenazine-1-carboxylic acid.
IUPAC name: (1R)-1,4,5,10-tetrahydrophenazine-1-carboxylate
SMILES: O=C([O-])[C@@H]1C=CCC2=C1Nc1ccccc1N2
SELFIES: [O][=C][Branch1][C][O-1][C@@H1][C][=C][C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][#Branch2]
InChI: InChI=1S/C13H12N2O2/c16-13(17)8-4-3-7-11-12(8)15-10-6-2-1-5-9(10)14-11/h1-6,8,14-15H,7H2,(H,16,17)/p-1/t8-/m1/s1
Topological polar surface area: 64.2
XLogP: 2.6
The molecule is a HPETE. It has a role as a mouse metabolite. It derives from an icosa-5,8,12,14-tetraenoic acid. It is a conjugate acid of an 11(R)-HPETE(1-).
IUPAC name: (5Z,8Z,11R,12E,14Z)-11-hydroperoxyicosa-5,8,12,14-tetraenoic acid
SMILES: CCCCC/C=C\C=C\[C@@H](C/C=C\C/C=C\CCCC(=O)O)OO
SELFIES: [C][C][C][C][C][/C][=C][\C][=C][\C@@H1][Branch1][#C][C][/C][=C][\C][/C][=C][\C][C][C][C][=Branch1][C][=O][O][O][O]
InChI: InChI=1S/C20H32O4/c1-2-3-4-5-7-10-13-16-19(24-23)17-14-11-8-6-9-12-15-18-20(21)22/h6-7,9-11,13-14,16,19,23H,2-5,8,12,15,17-18H2,1H3,(H,21,22)/b9-6-,10-7-,14-11-,16-13+/t19-/m0/s1
Topological polar surface area: 66.8
XLogP: 5.2
The molecule is an organophosphonate oxoanion obtained by deprotonation of the two phosphonate OH groups of (1R,2S)-epoxypropylphosphonic acid. It is a conjugate base of a (1R,2S)-epoxypropylphosphonate(1-).
IUPAC name: [(2R,3S)-3-methyloxiran-2-yl]-dioxido-oxo-lambda5-phosphane
SMILES: C[C@@H]1O[C@@H]1P(=O)([O-])[O-]
SELFIES: [C][C@@H1][O][C@@H1][Ring1][Ring1][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
InChI: InChI=1S/C3H7O4P/c1-2-3(7-2)8(4,5)6/h2-3H,1H3,(H2,4,5,6)/p-2/t2-,3+/m0/s1
Topological polar surface area: 75.7
XLogP: -1.5
The molecule is a ketoaldonic acid that is D-gluconic acid in which the hydroxy group at position 2 has been oxidised to a keto group. It has a role as a bacterial metabolite. It derives from a D-gluconic acid. It is a conjugate acid of a 2-dehydro-D-gluconate.
IUPAC name: (3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexanoic acid
SMILES: O=C(O)C(=O)[C@@H](O)[C@H](O)[C@H](O)CO
SELFIES: [O][=C][Branch1][C][O][C][=Branch1][C][=O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O]
InChI: InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-4,7-10H,1H2,(H,12,13)/t2-,3-,4+/m1/s1
Topological polar surface area: 135.0
XLogP: -2.9
The molecule is a pyrazolone that is antipyrine in which one of the hydrogens of the 5-methyl group is substituted by a hydroxymethyl group. It is a metabolite of the analgesic drug, antipyrene. It has a role as a drug metabolite and a human urinary metabolite. It derives from an antipyrine.
IUPAC name: 5-(hydroxymethyl)-1-methyl-2-phenylpyrazol-3-one
SMILES: Cn1c(CO)cc(=O)n1-c1ccccc1
SELFIES: [C][N][C][Branch1][Ring1][C][O][=C][C][=Branch1][C][=O][N][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C11H12N2O2/c1-12-10(8-14)7-11(15)13(12)9-5-3-2-4-6-9/h2-7,14H,8H2,1H3
Topological polar surface area: 43.8
XLogP: -0.9
The molecule is a N-acyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 19 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine.
IUPAC name: N-[(2S,3S,4R)-1,3,4-trihydroxy-15-methylhexadecan-2-yl]nonadecanamide
SMILES: CCCCCCCCCCCCCCCCCCC(O)=N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][C][C]
InChI: InChI=1S/C36H73NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-21-24-27-30-35(40)37-33(31-38)36(41)34(39)29-26-23-20-18-17-19-22-25-28-32(2)3/h32-34,36,38-39,41H,4-31H2,1-3H3,(H,37,40)/t33-,34+,36-/m0/s1
Topological polar surface area: 89.8
XLogP: 13.0
The molecule is a diterpenoid isolated from the aerial parts of Ajuga bracteosa. It has a role as a plant metabolite. It is a furofuran, an acetate ester, a diterpenoid, a spiro-epoxide and a cyclic acetal.
IUPAC name: [(1R,2S,4aR,5S,6R,8S,8aR)-5-[(3aR,5S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]-8-acetyloxy-8a-(acetyloxymethyl)-5,6-dimethylspiro[3,4,4a,6,7,8-hexahydro-2H-naphthalene-1,2'-oxirane]-2-yl] 2-methylbutanoate
SMILES: CCC(C)C(=O)O[C@H]1CC[C@@H]2[C@@](C)([C@@H]3C[C@H]4CCO[C@H]4O3)[C@H](C)C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@]12CO2
SELFIES: [C][C][C][Branch1][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@@H1][C@@][Branch1][C][C][Branch1][=N][C@@H1][C][C@H1][C][C][O][C@H1][Ring1][Branch1][O][Ring1][Branch2][C@H1][Branch1][C][C][C][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@][Ring2][Ring1][Ring2][Branch1][Branch2][C][O][C][Branch1][C][C][=O][C@@][Ring2][Ring1][=N][C][O][Ring1][Ring1]
InChI: InChI=1S/C29H44O9/c1-7-16(2)25(32)37-22-9-8-21-27(6,23-13-20-10-11-33-26(20)38-23)17(3)12-24(36-19(5)31)28(21,14-34-18(4)30)29(22)15-35-29/h16-17,20-24,26H,7-15H2,1-6H3/t16?,17-,20-,21-,22+,23+,24+,26+,27+,28+,29-/m1/s1
Topological polar surface area: 110.0
XLogP: 3.8
The molecule is a pseudoguaianolide that is decahydroazuleno[6,5-b]furan-2(3H)-one substituted by a hydroxy group a position 7, an oxo group at position 5, methyl groups at positions 4a and 8 and a methylidene group at position 3. It has been isolated from the aerial parts of Inula hupehensis. It has a role as a metabolite, a plant metabolite and an anti-inflammatory agent. It is a pseudoguaianolide, a gamma-lactone, a cyclic ketone, an organic heterotricyclic compound and a secondary alcohol.
IUPAC name: (3aR,5S,5aS,6S,8aS,9aR)-6-hydroxy-5,8a-dimethyl-1-methylidene-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,7-b]furan-2,8-dione
SMILES: C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3[C@@H](O)CC(=O)[C@@]3(C)C[C@H]12
SELFIES: [C][=C][C][=Branch1][C][=O][O][C@@H1][C][C@H1][Branch1][C][C][C@@H1][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][C@@][Ring1][#Branch1][Branch1][C][C][C][C@H1][Ring2][Ring1][C][Ring1][=C]
InChI: InChI=1S/C15H20O4/c1-7-4-11-9(8(2)14(18)19-11)6-15(3)12(17)5-10(16)13(7)15/h7,9-11,13,16H,2,4-6H2,1,3H3/t7-,9+,10-,11+,13+,15+/m0/s1
Topological polar surface area: 63.6
XLogP: 1.4
The molecule is a kanamycin that is kanamycin C in which the 3''-amino group has been replaced by a hydroxy group. It derives from a kanamycin C. It is a conjugate acid of a 3''-deamino-3''-hydroxykanamycin C(3+).
IUPAC name: (2S,3R,4S,5S,6R)-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](N)C[C@@H]2N)O[C@H](CO)[C@@H](O)[C@@H]1O
SELFIES: [N][C@H1][C@@H1][Branch2][Ring2][=Branch2][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch2][Ring1][Branch1][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Branch1][C][N][C][C@@H1][Ring2][Ring1][Ring2][N][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][#C][O]
InChI: InChI=1S/C18H35N3O12/c19-4-1-5(20)16(33-18-13(28)12(27)10(25)7(3-23)31-18)14(29)15(4)32-17-8(21)11(26)9(24)6(2-22)30-17/h4-18,22-29H,1-3,19-21H2/t4-,5+,6+,7+,8+,9+,10+,11+,12-,13+,14-,15+,16-,17+,18+/m0/s1
Topological polar surface area: 277.0
XLogP: -6.7
The molecule is a hexanoate ester obtained by the formal condensation of the carboxy group of hexanoic acid (caproic acid) with propan-1-ol. It has a role as a metabolite. It derives from a propan-1-ol.
IUPAC name: propyl hexanoate
SMILES: CCCCCC(=O)OCCC
SELFIES: [C][C][C][C][C][C][=Branch1][C][=O][O][C][C][C]
InChI: InChI=1S/C9H18O2/c1-3-5-6-7-9(10)11-8-4-2/h3-8H2,1-2H3
Topological polar surface area: 26.3
XLogP: 2.9
The molecule is an acetylenic compound that is 2,2-tetramethyl-3-hexyn-1-amine in which both amino hydrogens have been replaced by methyl groups. It is a tertiary amine and an acetylenic compound.
IUPAC name: N,N,2,2-tetramethylhex-3-yn-1-amine
SMILES: CCC#CC(C)(C)CN(C)C
SELFIES: [C][C][C][#C][C][Branch1][C][C][Branch1][C][C][C][N][Branch1][C][C][C]
InChI: InChI=1S/C10H19N/c1-6-7-8-10(2,3)9-11(4)5/h6,9H2,1-5H3
Topological polar surface area: 3.2
XLogP: 2.7
The molecule is a 1,2-diacyl-sn-glycerol 3-phosphate in which the acyl substituents at positions 1 and 2 are both (9Z)-hexadecenoyl (palmitoleoyl). It derives from a palmitoleic acid. It is a conjugate acid of a 1,2-di-[(9Z)-hexadecenoyl]-sn-glycero-3-phosphate(2-).
IUPAC name: [(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-phosphonooxypropyl] (Z)-hexadec-9-enoate
SMILES: CCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCC/C=C\CCCCCC
SELFIES: [C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C]
InChI: InChI=1S/C35H65O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(36)41-31-33(32-42-44(38,39)40)43-35(37)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13-16,33H,3-12,17-32H2,1-2H3,(H2,38,39,40)/b15-13-,16-14-/t33-/m1/s1
Topological polar surface area: 119.0
XLogP: 11.1
The molecule is the pivaloyloxymethyl ester prodrug of cefditoren. It has a role as a prodrug and an antibacterial drug. It is a pivaloyloxymethyl ester, a member of 1,3-thiazoles, an oxime O-ether and a member of cephams. It derives from a cefditoren.
IUPAC name: 2,2-dimethylpropanoyloxymethyl (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILES: CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(/C=C\c3scnc3C)CS[C@H]12)c1csc(=N)[nH]1
SELFIES: [C][O][/N][=C][Branch2][Branch1][=Branch2][\C][Branch1][C][O][=N][C@@H1][C][=Branch1][C][=O][N][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][O][C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][=C][Branch1][O][/C][=C][\C][S][C][=N][C][=Ring1][Branch1][C][C][S][C@H1][Ring2][Ring1][N][Ring2][Ring1][=Branch2][C][=C][S][C][=Branch1][C][=N][NH1][Ring1][=Branch1]
InChI: InChI=1S/C25H28N6O7S3/c1-12-15(41-10-27-12)7-6-13-8-39-21-17(29-19(32)16(30-36-5)14-9-40-24(26)28-14)20(33)31(21)18(13)22(34)37-11-38-23(35)25(2,3)4/h6-7,9-10,17,21H,8,11H2,1-5H3,(H2,26,28)(H,29,32)/b7-6-,30-16-/t17-,21-/m1/s1
Topological polar surface area: 257.0
XLogP: 4.7
The molecule is an N-hydroxysuccinimide ester derived from 6-carboxyfluorescein. A fluorescent cell staining dye, it is cell permeable and covalently couples, via its succinimidyl group, to intracellular molecules, notably to intracellular lysine residues. It has a role as a fluorochrome. It derives from a fluorescein.
IUPAC name: (2,5-dioxopyrrolidin-1-yl) 3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate
SMILES: O=C(ON1C(=O)CCC1=O)c1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21
SELFIES: [O][=C][Branch1][=N][O][N][C][=Branch1][C][=O][C][C][C][Ring1][=Branch1][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][=Branch1][O][C][Ring1][=Branch1][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][Ring1]
InChI: InChI=1S/C25H15NO9/c27-13-2-5-16-19(10-13)33-20-11-14(28)3-6-17(20)25(16)18-9-12(1-4-15(18)24(32)34-25)23(31)35-26-21(29)7-8-22(26)30/h1-6,9-11,27-28H,7-8H2
Topological polar surface area: 140.0
XLogP: 2.4
The molecule is an ortho-fused polycyclic arene resulting from the symmetrical fusion of the C1-C2 bonds of two naphthalene units. It is a benzenoid aromatic compound and an ortho-fused polycyclic arene.
IUPAC name: benzo[c]phenanthrene
SMILES: c1ccc2c(c1)ccc1ccc3ccccc3c12
SELFIES: [C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][Ring1][#C]
InChI: InChI=1S/C18H12/c1-3-7-16-13(5-1)9-11-15-12-10-14-6-2-4-8-17(14)18(15)16/h1-12H
Topological polar surface area: 0.0
XLogP: 5.7
The molecule is an organosulfur heterocyclic compound that is 1,5-oxathiocane which has been substituted at the 2-pro-R, 3, 6, and 8 positions by oxo, acetamido, 5,6-dihydropyridin-2(1H)-ylidene, and (2E)-but-2-enoyl groups, respectively, and which has been dehydrogenated to introduce a double bond at the 7-8 position. It was isolated from Streptomyces coelicolor M145 after genetically engineered increase of the metabolic flux and is the product of a polyketide biosynthetic gene cluster. It has a role as a bacterial metabolite. It is a lactone, an enone, a member of acetamides, a dihydropyridine, an organosulfur heterocyclic compound and an enamine. It derives from a hydride of a 1,5-oxathiocane.
IUPAC name: N-[(3R,6E,7Z)-8-[(E)-but-2-enoyl]-6-(2,3-dihydro-1H-pyridin-6-ylidene)-2-oxo-3,4-dihydro-1,5-oxathiocin-3-yl]acetamide
SMILES: C/C=C/C(=O)/C1=C/C(=C2/C=CCCN2)SC[C@H](N=C(C)O)C(=O)O1
SELFIES: [C][/C][=C][/C][=Branch1][C][=O][/C][=C][/C][=Branch1][=Branch2][=C][/C][=C][C][C][N][Ring1][=Branch1][S][C][C@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C][=Branch1][C][=O][O][Ring2][Ring1][Ring1]
InChI: InChI=1S/C17H20N2O4S/c1-3-6-14(21)15-9-16(12-7-4-5-8-18-12)24-10-13(17(22)23-15)19-11(2)20/h3-4,6-7,9,13,18H,5,8,10H2,1-2H3,(H,19,20)/b6-3+,15-9-,16-12+/t13-/m0/s1
Topological polar surface area: 110.0
XLogP: 2.0
The molecule is a D-glucose in which the six carbon atoms have been replaced by the (13)C isotope. It has a role as a bacterial metabolite and a fungal metabolite. It is a D-glucose and a (13)C-modified compound.
IUPAC name: (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy(1,2,3,4,5,6-13C6)hexanal
SMILES: O=[13CH][13C@H](O)[13C@@H](O)[13C@H](O)[13C@H](O)[13CH2]O
SELFIES: [O][=13CH1][13C@H1][Branch1][C][O][13C@@H1][Branch1][C][O][13C@H1][Branch1][C][O][13C@H1][Branch1][C][O][13CH2][O]
InChI: InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6+/m0/s1/i1+1,2+1,3+1,4+1,5+1,6+1
Topological polar surface area: 118.0
XLogP: -2.9
The molecule is a sesquiterpenoid of the class of nardosinane-type terpenoids isolated from the Formosan soft coral Lemnalia flava. It has a role as a coral metabolite. It is a cyclic ether, a cyclic ketone, an organic heterotricyclic compound and a sesquiterpenoid.
IUPAC name: (1S,5S,6S,7S,8S,9R)-9-methoxy-5,6,8-trimethyl-10-oxatricyclo[5.3.3.01,6]tridec-2-en-13-one
SMILES: CO[C@@H]1O[C@@]23C=CC[C@H](C)[C@@]2(C)[C@@H](C(=O)CC3)[C@@H]1C
SELFIES: [C][O][C@@H1][O][C@@][C][=C][C][C@H1][Branch1][C][C][C@@][Ring1][#Branch1][Branch1][C][C][C@@H1][Branch1][=Branch2][C][=Branch1][C][=O][C][C][Ring1][=N][C@@H1][Ring1][S][C]
InChI: InChI=1S/C16H24O3/c1-10-6-5-8-16-9-7-12(17)13(15(10,16)3)11(2)14(18-4)19-16/h5,8,10-11,13-14H,6-7,9H2,1-4H3/t10-,11-,13+,14+,15-,16+/m0/s1
Topological polar surface area: 35.5
XLogP: 2.5
The molecule is an indoleacetic acid amide conjugate obtained by formal condensation of the carboxy group of indole-3-acetic acid with the amino group of valine. It has a role as a plant metabolite. It is an indoleacetic acid amide conjugate and a valine derivative. It derives from an indole-3-acetic acid.
IUPAC name: 2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylbutanoic acid
SMILES: CC(C)C(N=C(O)Cc1c[nH]c2ccccc12)C(=O)O
SELFIES: [C][C][Branch1][C][C][C][Branch2][Ring1][Ring2][N][=C][Branch1][C][O][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C15H18N2O3/c1-9(2)14(15(19)20)17-13(18)7-10-8-16-12-6-4-3-5-11(10)12/h3-6,8-9,14,16H,7H2,1-2H3,(H,17,18)(H,19,20)
Topological polar surface area: 82.2
XLogP: 2.1
The molecule is the parent compound of the 2-aminopurines, comprising a purine core carrying an amino substituent at the 2-position. It has a role as an antimetabolite. It is a member of 2-aminopurines and a nucleobase analogue.
IUPAC name: 7H-purin-2-amine
SMILES: N=c1[nH]cc2ncnc-2[nH]1
SELFIES: [N][=C][NH1][C][=C][N][=C][N][=C][Ring1][Branch1][NH1][Ring1][=Branch2]
InChI: InChI=1S/C5H5N5/c6-5-7-1-3-4(10-5)9-2-8-3/h1-2H,(H3,6,7,8,9,10)
Topological polar surface area: 80.5
XLogP: -0.2
The molecule is a ketoaldonic acid that is the L-threo-isomer of 3-deoxyhex-2-ulopyranosonic acid. It is a conjugate acid of a 3-deoxy-L-threo-hex-2-ulopyranosonate.
IUPAC name: (4S,5S)-2,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O=C(O)C1(O)C[C@H](O)[C@@H](O)CO1
SELFIES: [O][=C][Branch1][C][O][C][Branch1][C][O][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][O][Ring1][=Branch2]
InChI: InChI=1S/C6H10O6/c7-3-1-6(11,5(9)10)12-2-4(3)8/h3-4,7-8,11H,1-2H2,(H,9,10)/t3-,4-,6?/m0/s1
Topological polar surface area: 107.0
XLogP: -2.2
The molecule is a muconic semialdehyde that is hexa-2,4-dienoic acid substituted at positions 4 and 6 by hydroxy and oxo groups respectively (the 2E,4Z-isomer). It is a muconic semialdehyde and a 3-oxo aldehyde. It is a conjugate acid of a (2E,4Z)-4-hydroxy-6-oxohexa-2,4-dienoate.
IUPAC name: (2E,5E)-6-hydroxy-4-oxohexa-2,5-dienoic acid
SMILES: O=C(O)/C=C/C(=O)/C=C/O
SELFIES: [O][=C][Branch1][C][O][/C][=C][/C][=Branch1][C][=O][/C][=C][/O]
InChI: InChI=1S/C6H6O4/c7-4-3-5(8)1-2-6(9)10/h1-4,7H,(H,9,10)/b2-1+,4-3+
Topological polar surface area: 74.6
XLogP: 0.2
The molecule is a lysophosphatidylcholine(0:0/16:1) in which the 2-acyl group is specified as (9Z)-hexadecenoyl. It is a lysophosphatidylcholine(0:0/16:1), a palmitoleic acid and a [(9Z)-hexadecenoyl]-sn-glycero-3-phosphocholine.
IUPAC name: [(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCC/C=C\CCCCCCCC(=O)O[C@H](CO)COP(=O)([O-])OCC[N+](C)(C)C
SELFIES: [C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][Branch1][Ring1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C24H48NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)32-23(21-26)22-31-33(28,29)30-20-19-25(2,3)4/h10-11,23,26H,5-9,12-22H2,1-4H3/b11-10-/t23-/m1/s1
Topological polar surface area: 105.0
XLogP: 4.6
The molecule is a thromboxane B that is thromboxane B2 in which the double bond at position 5-6 has been reduced to a single bond. It is a thromboxanes B and a monocarboxylic acid.
IUPAC name: 7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]heptanoic acid
SMILES: CCCCC[C@H](O)/C=C/[C@H]1OC(O)C[C@H](O)[C@@H]1CCCCCCC(=O)O
SELFIES: [C][C][C][C][C][C@H1][Branch1][C][O][/C][=C][/C@H1][O][C][Branch1][C][O][C][C@H1][Branch1][C][O][C@@H1][Ring1][Branch2][C][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C20H36O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h12-13,15-18,20-22,25H,2-11,14H2,1H3,(H,23,24)/b13-12+/t15-,16-,17-,18+,20?/m0/s1
Topological polar surface area: 107.0
XLogP: 3.2
The molecule is conjugate base of D-ribosylnicotinic acid. It has a role as a human metabolite. It is a conjugate base of a D-ribosylnicotinic acid.
IUPAC name: 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate
SMILES: O=C([O-])c1ccc[n+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1
SELFIES: [O][=C][Branch1][C][O-1][C][=C][C][=C][N+1][Branch1][S][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][=C][Ring1][#C]
InChI: InChI=1S/C11H13NO6/c13-5-7-8(14)9(15)10(18-7)12-3-1-2-6(4-12)11(16)17/h1-4,7-10,13-15H,5H2/t7-,8-,9-,10-/m1/s1
Topological polar surface area: 114.0
XLogP: -0.5
The molecule is a linear trisaccharide derivative consisting of 2-acetamido-4-O-acetyl-2-deoxy-beta-D-mannuronic acid, N-acetyl-alpha-L-fucosamine and N-acetyl-alpha-D-fucosamine residues all linked sequentially (1->3) with the N-acetylfucosamine residue linked glycosidically to a 3-aminopropyl group. A synthetic conjugation-ready CP8 trisaccharide bearing an amine linker, which effectively serves for immunological evaluation in Staphylococcus aureus vaccine development. It is a trisaccharide derivative and a glycoside.
IUPAC name: (2S,3S,4R,5S,6R)-5-acetamido-6-[(2S,3S,4S,5R,6S)-3-acetamido-2-[(2S,3R,4R,5S,6R)-3-acetamido-2-(3-aminopropoxy)-5-hydroxy-6-methyloxan-4-yl]oxy-5-hydroxy-6-methyloxan-4-yl]oxy-3-acetyloxy-4-hydroxyoxane-2-carboxylic acid
SMILES: CC(=O)O[C@H]1[C@H](O)[C@H](N=C(C)O)[C@H](O[C@@H]2[C@H](O)[C@H](C)O[C@@H](O[C@H]3[C@@H](O)[C@@H](C)O[C@H](OCCCN)[C@@H]3N=C(C)O)[C@H]2N=C(C)O)O[C@@H]1C(=O)O
SELFIES: [C][C][=Branch1][C][=O][O][C@H1][C@H1][Branch1][C][O][C@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C@H1][Branch2][Branch1][=Branch1][O][C@@H1][C@H1][Branch1][C][O][C@H1][Branch1][C][C][O][C@@H1][Branch2][Ring1][=N][O][C@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][C][C][O][C@H1][Branch1][=Branch1][O][C][C][C][N][C@@H1][Ring1][=N][N][=C][Branch1][C][C][O][C@H1][Ring2][Ring1][#Branch2][N][=C][Branch1][C][C][O][O][C@@H1][Ring2][Ring2][#Branch2][C][=Branch1][C][=O][O]
InChI: InChI=1S/C29H48N4O16/c1-10-19(38)22(17(32-13(4)35)27(44-10)43-9-7-8-30)48-29-18(33-14(5)36)23(20(39)11(2)45-29)47-28-16(31-12(3)34)21(40)24(46-15(6)37)25(49-28)26(41)42/h10-11,16-25,27-29,38-40H,7-9,30H2,1-6H3,(H,31,34)(H,32,35)(H,33,36)(H,41,42)/t10-,11+,16+,17-,18+,19+,20-,21-,22-,23+,24+,25+,27+,28-,29+/m1/s1
Topological polar surface area: 293.0
XLogP: -6.8
The molecule is conjugate base of tauropine in which the carboxy and sulfo groups are anionic and the amino group is protonated; major species at pH 7.3. It is a L-alpha-amino acid anion and an organosulfonate oxoanion. It is a conjugate base of a tauropine.
IUPAC name: (2R)-2-(2-sulfonatoethylazaniumyl)propanoate
SMILES: C[C@@H](NCCS(=O)(=O)O)C(=O)[O-]
SELFIES: [C][C@@H1][Branch1][N][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C5H11NO5S/c1-4(5(7)8)6-2-3-12(9,10)11/h4,6H,2-3H2,1H3,(H,7,8)(H,9,10,11)/p-1/t4-/m1/s1
Topological polar surface area: 122.0
XLogP: -3.0