introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a mycolic acid produced by Mycobacterium tuberculosis. Its structure is that of tetracosanoic acid substituted at position 2 by a 1-hydroxy-18-[2-(17-methoxy-18-methylhexatriacontyl)cyclopropyl]octadecyl group. It has a role as an epitope and a bacterial metabolite. It is a mycolic acid and an ultra-long-chain fatty acid. It is a conjugate base of a methoxy mycolate.
IUPAC name: 2-[1-hydroxy-18-[2-(17-methoxy-18-methylhexatriacontyl)cyclopropyl]octadecyl]tetracosanoic acid
SMILES: CCCCCCCCCCCCCCCCCCCCCCC(C(=O)O)C(O)CCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCC(OC)C(C)CCCCCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Ring1][Ring1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][Ring1][O][C][C][Branch1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C83H164O4/c1-5-7-9-11-13-15-17-19-21-23-24-25-26-30-37-43-49-55-61-67-73-80(83(85)86)81(84)74-68-62-56-50-44-38-31-27-29-35-41-47-53-59-65-71-78-76-79(78)72-66-60-54-48-42-36-32-33-39-45-51-57-63-69-75-82(87-4)77(3)70-64-58-52-46-40-34-28-22-20-18-16-14-12-10-8-6-2/h77-82,84H,5-76H2,1-4H3,(H,85,86)
Topological polar surface area: 66.8
XLogP: 39.1
The molecule is a phenylpyruvic acid derivative having an iodo substituent at the 3-position and a hydroxy substituent at positions 4. It derives from a pyruvic acid. It is a conjugate acid of a 4-hydroxy-3-iodophenylpyruvate.
IUPAC name: 3-(4-hydroxy-3-iodophenyl)-2-oxopropanoic acid
SMILES: O=C(O)C(=O)Cc1ccc(O)c(I)c1
SELFIES: [O][=C][Branch1][C][O][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][I][=C][Ring1][Branch2]
InChI: InChI=1S/C9H7IO4/c10-6-3-5(1-2-7(6)11)4-8(12)9(13)14/h1-3,11H,4H2,(H,13,14)
Topological polar surface area: 74.6
XLogP: 1.6
The molecule is a quinolinemonocarboxylic acid that is 7-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylic acid substited at position 1 by a 1-hydroxy-3-methylbutan-2-yl group and at position 6 by a 3-chloro-2-fluorobenzyl group (the S-enantiomer). It is used in combination therapy for the treatment of HIV-1 infection. It has a role as a HIV-1 integrase inhibitor. It is a quinolinemonocarboxylic acid, an organofluorine compound, an aromatic ether, a quinolone and a member of monochlorobenzenes.
IUPAC name: 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid
SMILES: COc1cc2c(cc1Cc1cccc(Cl)c1F)c(=O)c(C(=O)O)cn2[C@H](CO)C(C)C
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring1][C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][F][C][=Branch1][C][=O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][N][Ring2][Ring1][Branch1][C@H1][Branch1][Ring1][C][O][C][Branch1][C][C][C]
InChI: InChI=1S/C23H23ClFNO5/c1-12(2)19(11-27)26-10-16(23(29)30)22(28)15-8-14(20(31-3)9-18(15)26)7-13-5-4-6-17(24)21(13)25/h4-6,8-10,12,19,27H,7,11H2,1-3H3,(H,29,30)/t19-/m1/s1
Topological polar surface area: 87.1
XLogP: 5.3
The molecule is a sterigmatocystin that is the 11-hydroxy-8-O-methyl derivative of the parent sterigmatocystin. It has a role as a metabolite. It is a member of sterigmatocystins and a cyclic acetal. It derives from a sterigmatocystin.
IUPAC name: (3S,7R)-18-hydroxy-11,15-dimethoxy-6,8,20-trioxapentacyclo[10.8.0.02,9.03,7.014,19]icosa-1,4,9,11,14,16,18-heptaen-13-one
SMILES: COc1ccc(O)c2oc3c4c(cc(OC)c3c(=O)c12)O[C@H]1OC=C[C@@H]41
SELFIES: [C][O][C][=C][C][=C][Branch1][C][O][C][O][C][=C][C][=Branch2][Ring1][Ring2][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=Branch1][C][=O][C][Ring2][Ring1][C][=Ring1][=N][O][C@H1][O][C][=C][C@@H1][Ring1][S][Ring1][Branch1]
InChI: InChI=1S/C19H14O7/c1-22-10-4-3-9(20)17-14(10)16(21)15-11(23-2)7-12-13(18(15)26-17)8-5-6-24-19(8)25-12/h3-8,19-20H,1-2H3/t8-,19+/m0/s1
Topological polar surface area: 83.4
XLogP: 2.8
The molecule is an organic sulfamate oxoanion resulting from the removal of the proton from the sulfamic acid group of N-sulfo-D-glucosamine. It is a conjugate base of a N-sulfo-D-glucosamine.
IUPAC name: N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]sulfamate
SMILES: O=S(=O)([O-])N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O
SELFIES: [O][=S][=Branch1][C][=O][Branch1][C][O-1][N][C@H1][C][Branch1][C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][O]
InChI: InChI=1S/C6H13NO8S/c8-1-2-4(9)5(10)3(6(11)15-2)7-16(12,13)14/h2-11H,1H2,(H,12,13,14)/p-1/t2-,3-,4-,5-,6?/m1/s1
Topological polar surface area: 168.0
XLogP: -2.5
The molecule is the organoammonium salt formed from equimolar amounts of N(6)-(3,5-dioxo-1,2-diphenylpyrazolidin-4-ylacetyl)-6-aminohexanoic acid (Butaz) and hydrogen chloride. It is a member of pyrazolidines and an organoammonium salt.
IUPAC name: 6-[[2-(3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)acetyl]amino]hexylazanium;chloride
SMILES: Cl.NCCCCCCN=C(O)CC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O
SELFIES: [Cl].[N][C][C][C][C][C][C][N][=C][Branch1][C][O][C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C][=O]
InChI: InChI=1S/C23H28N4O3.ClH/c24-15-9-1-2-10-16-25-21(28)17-20-22(29)26(18-11-5-3-6-12-18)27(23(20)30)19-13-7-4-8-14-19;/h3-8,11-14,20H,1-2,9-10,15-17,24H2,(H,25,28);1H
Topological polar surface area: 97.4
The molecule is a 3-(cis-5,6-dihydroxycyclohexa-1,3-dienyl)propanoic acid. It is a conjugate acid of a 3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]propanoate. It is an enantiomer of a 3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dienyl]propanoic acid.
IUPAC name: 3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]propanoic acid
SMILES: O=C(O)CCC1=CC=C[C@H](O)[C@@H]1O
SELFIES: [O][=C][Branch1][C][O][C][C][C][=C][C][=C][C@H1][Branch1][C][O][C@@H1][Ring1][#Branch1][O]
InChI: InChI=1S/C9H12O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-3,7,9-10,13H,4-5H2,(H,11,12)/t7-,9+/m0/s1
Topological polar surface area: 77.8
XLogP: -0.7
The molecule is a member of the class of hydrazines that is hydrazine substituted by two methyl groups at position 1. It has a role as a carcinogenic agent, a teratogenic agent and a fuel. It derives from a hydrazine.
IUPAC name: 1,1-dimethylhydrazine
SMILES: CN(C)N
SELFIES: [C][N][Branch1][C][C][N]
InChI: InChI=1S/C2H8N2/c1-4(2)3/h3H2,1-2H3
Topological polar surface area: 29.3
XLogP: -0.5
The molecule is a member of the class of ureas that is urea substituted by a (3beta,22E)-ergosta-4,6,8(14),22-tetraen-3-yl group at position 1. Isolated from the fruit bodies of the fungus Chlorophyllum molybdites, it exhibits cytotoxicity against Kato III cells. It has a role as a fungal metabolite. It is an ergostanoid and a member of ureas.
IUPAC name: [(3R,9R,10R,13R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl]urea
SMILES: CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CCC2=C3C=CC4=C[C@H](NC(=N)O)CC[C@]4(C)[C@H]3CC[C@@]21C
SELFIES: [C][C][Branch1][C][C][C@@H1][Branch1][C][C][/C][=C][/C@@H1][Branch1][C][C][C@H1][C][C][C][=C][C][=C][C][=C][C@H1][Branch1][#Branch1][N][C][=Branch1][C][=N][O][C][C][C@][Ring1][#Branch2][Branch1][C][C][C@H1][Ring1][#C][C][C][C@@][Ring2][Ring1][Ring1][Ring2][Ring1][=Branch1][C]
InChI: InChI=1S/C29H44N2O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(31-27(30)32)13-15-28(21,5)26(23)14-16-29(24,25)6/h7-10,17-20,22,24,26H,11-16H2,1-6H3,(H3,30,31,32)/b8-7+/t19-,20+,22+,24+,26-,28-,29+/m0/s1
Topological polar surface area: 55.1
XLogP: 6.3
The molecule is a dipeptide obtained by formal condensation of the carboxy group of L-glutamine with the amino group of L-leucine. It derives from a L-glutamine and a L-leucine.
IUPAC name: (2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-4-methylpentanoic acid
SMILES: CC(C)C[C@H](N=C(O)[C@@H](N)CCC(=N)O)C(=O)O
SELFIES: [C][C][Branch1][C][C][C][C@H1][Branch1][P][N][=C][Branch1][C][O][C@@H1][Branch1][C][N][C][C][C][=Branch1][C][=N][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C11H21N3O4/c1-6(2)5-8(11(17)18)14-10(16)7(12)3-4-9(13)15/h6-8H,3-5,12H2,1-2H3,(H2,13,15)(H,14,16)(H,17,18)/t7-,8-/m0/s1
Topological polar surface area: 136.0
XLogP: -3.9
The molecule is a 3-oxo-5beta-steroid that is 5beta-pregnan-3-one carrying an additional 20alpha-hydroxy substituent. It is a 20-hydroxy steroid and a 3-oxo-5beta-steroid. It derives from a hydride of a 5beta-pregnane.
IUPAC name: (5R,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
SMILES: C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [C][C@H1][Branch1][C][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]
InChI: InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h13-14,16-19,22H,4-12H2,1-3H3/t13-,14+,16-,17+,18-,19-,20-,21+/m0/s1
Topological polar surface area: 37.3
XLogP: 4.8
The molecule is a purine ribonucleoside 5'-monophosphate that is adenosine 5'-monophosphate in which one of the hydroxy groups of the phosphate has been condensed with the carboxylic acid group of D-alanine. It is a purine ribonucleoside 5'-monophosphate and a D-alanine derivative. It derives from an adenosine 5'-monophosphate. It is a tautomer of a D-alanyl-AMP zwitterion.
IUPAC name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (2R)-2-aminopropanoate
SMILES: C[C@@H](N)C(=O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
SELFIES: [C][C@@H1][Branch1][C][N][C][=Branch1][C][=O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O]
InChI: InChI=1S/C13H19N6O8P/c1-5(14)13(22)27-28(23,24)25-2-6-8(20)9(21)12(26-6)19-4-18-7-10(15)16-3-17-11(7)19/h3-6,8-9,12,20-21H,2,14H2,1H3,(H,23,24)(H2,15,16,17)/t5-,6-,8-,9-,12-/m1/s1
Topological polar surface area: 218.0
XLogP: -5.7
The molecule is a biopterin that consists of pterin bearing amino, oxo and 1,2-dihydroxypropyl substituents at positions 2, 4 and 6. It has a role as a metabolite.
IUPAC name: 2-amino-6-[(1S,2S)-1,2-dihydroxypropyl]-3H-pteridin-4-one
SMILES: C[C@H](O)[C@@H](O)c1cnc2[nH]c(=N)nc(O)c2n1
SELFIES: [C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][=C][N][=C][NH1][C][=Branch1][C][=N][N][=C][Branch1][C][O][C][Ring1][Branch2][=N][Ring1][N]
InChI: InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h2-3,6,15-16H,1H3,(H3,10,11,13,14,17)/t3-,6+/m0/s1
Topological polar surface area: 134.0
XLogP: -2.4
The molecule is a diamino-1,3,5-triazine that is N,N'-di(propan-2-yl)-1,3,5-triazine-2,4-diamine substituted by a methylsulfanediyl group at position 6. It has a role as a herbicide, a xenobiotic and an environmental contaminant. It is a diamino-1,3,5-triazine and a methylthio-1,3,5-triazine.
IUPAC name: 6-methylsulfanyl-2-N,4-N-di(propan-2-yl)-1,3,5-triazine-2,4-diamine
SMILES: CSc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1
SELFIES: [C][S][C][=N][C][=Branch1][#Branch1][=N][C][Branch1][C][C][C][NH1][C][=Branch1][#Branch1][=N][C][Branch1][C][C][C][NH1][Ring1][=C]
InChI: InChI=1S/C10H19N5S/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15)
Topological polar surface area: 88.0
XLogP: 3.5
The molecule is an anionic phospholipid that is the conjugate base of beta-D-mannosyl C32-phosphomycoketide obtained by deprotonation of the phosphate OH group; major species at pH 7.3. It derives from a phosphomycoketide C32(2-). It is a conjugate base of a beta-D-mannosyl C32-phosphomycoketide.
IUPAC name: [(4S,8S,12S,16S,20S)-4,8,12,16,20-pentamethylheptacosyl] [(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate
SMILES: CCCCCCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCOP(=O)([O-])O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
SELFIES: [C][C][C][C][C][C][C][C@H1][Branch1][C][C][C][C][C][C@H1][Branch1][C][C][C][C][C][C@H1][Branch1][C][C][C][C][C][C@H1][Branch1][C][C][C][C][C][C@H1][Branch1][C][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][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]
InChI: InChI=1S/C38H77O9P/c1-7-8-9-10-11-17-29(2)18-12-19-30(3)20-13-21-31(4)22-14-23-32(5)24-15-25-33(6)26-16-27-45-48(43,44)47-38-37(42)36(41)35(40)34(28-39)46-38/h29-42H,7-28H2,1-6H3,(H,43,44)/p-1/t29-,30-,31-,32-,33-,34+,35+,36-,37-,38-/m0/s1
Topological polar surface area: 149.0
XLogP: 11.7
The molecule is a member of the class of 2-pyranones that is 2H-pyran-2-one which has been substituted at positions 4 and 6 by hydroxy and pyridin-3-yl groups, respectively. It is a member of 2-pyranones and a member of pyridines. It is a conjugate acid of a 2-oxo-6-(pyridin-3-yl)-2H-pyran-4-olate.
IUPAC name: 4-hydroxy-6-pyridin-3-ylpyran-2-one
SMILES: O=c1cc(O)cc(-c2cccnc2)o1
SELFIES: [O][=C][C][=C][Branch1][C][O][C][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][O][Ring1][=N]
InChI: InChI=1S/C10H7NO3/c12-8-4-9(14-10(13)5-8)7-2-1-3-11-6-7/h1-6,12H
Topological polar surface area: 59.4
XLogP: 0.7
The molecule is a trisaccharide consisting of two beta-D-glucopyranosyl groups and a beta-D-galactopyranosyl groupjoined in sequence by (1->3) and (1->4) glycosidic bonds.
IUPAC name: (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3R,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@H](O)[C@@H](O)[C@H](O)O[C@@H]3CO)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][C][C@H1][O][C@@H1][Branch2][Ring2][#Branch2][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][Branch1][O][C@@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][O][C@@H1][Ring1][=Branch2][C][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Ring2][Ring1][Branch1][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][#C][O]
InChI: InChI=1S/C18H32O16/c19-1-4-7(22)9(24)12(27)17(31-4)34-15-8(23)5(2-20)32-18(13(15)28)33-14-6(3-21)30-16(29)11(26)10(14)25/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9+,10-,11-,12-,13-,14+,15+,16-,17+,18+/m1/s1
Topological polar surface area: 269.0
XLogP: -6.3
The molecule is a monoterpenoid indole alkaloid, a methyl ester and an organic heteropentacyclic compound. It derives from a tabersonine. It is a conjugate base of a 16-hydroxytabersoninium.
IUPAC name: methyl (1R,12R,19S)-12-ethyl-5-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate
SMILES: CC[C@]12C=CCN3CC[C@]4(C(=C(C(=O)OC)C1)Nc1cc(O)ccc14)[C@@H]32
SELFIES: [C][C][C@][C][=C][C][N][C][C][C@][Branch2][Ring1][=C][C][=Branch1][=N][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Ring1][#C][N][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][Ring1][S][C@@H1][Ring2][Ring1][Ring2][Ring2][Ring1][Branch2]
InChI: InChI=1S/C21H24N2O3/c1-3-20-7-4-9-23-10-8-21(19(20)23)15-6-5-13(24)11-16(15)22-17(21)14(12-20)18(25)26-2/h4-7,11,19,22,24H,3,8-10,12H2,1-2H3/t19-,20-,21-/m0/s1
Topological polar surface area: 61.8
XLogP: 3.0
The molecule is an ethyl 2-(dimethylamino)-1-phenylcyclohex-3-ene-1-carboxylate that has R configuration at the carbon bearing the phenyl group and S configuration at the carbon bearing the dimethylamino group. It is the enantiomer of dextilidine; the opioid analgesic tilidine is the racemate comprising equimolar amounts of dextilidine and ent-dextilidine. It is an enantiomer of a dextilidine.
IUPAC name: ethyl (1R,2S)-2-(dimethylamino)-1-phenylcyclohex-3-ene-1-carboxylate
SMILES: CCOC(=O)[C@@]1(c2ccccc2)CCC=C[C@@H]1N(C)C
SELFIES: [C][C][O][C][=Branch1][C][=O][C@@][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=C][C@@H1][Ring1][N][N][Branch1][C][C][C]
InChI: InChI=1S/C17H23NO2/c1-4-20-16(19)17(14-10-6-5-7-11-14)13-9-8-12-15(17)18(2)3/h5-8,10-12,15H,4,9,13H2,1-3H3/t15-,17+/m0/s1
Topological polar surface area: 29.5
XLogP: 3.1
The molecule is an organophosphate oxoanion arising from deprotonation of both phosphate OH groups of D-ribitol 1-phosphate; major species at pH 7.3. It is a conjugate base of a D-ribitol 1-phosphate.
IUPAC name: [(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl] phosphate
SMILES: O=P([O-])([O-])OC[C@H](O)[C@H](O)[C@H](O)CO
SELFIES: [O][=P][Branch1][C][O-1][Branch1][C][O-1][O][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O]
InChI: InChI=1S/C5H13O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/p-2/t3-,4+,5-/m1/s1
Topological polar surface area: 153.0
XLogP: -4.3
The molecule is a trihydroxyanthraquinone that is 9,10-anthraquinone which is substituted by hydroxy groups at positions 1, 2, and 8 and by a methyl group at position 6. It is isolated from the leaves of Picramnia sellowii and Picramnia latifolia plants. It has a role as an antineoplastic agent, an antibacterial agent and a plant metabolite. It is a conjugate acid of a nataloe-emodin(1-).
IUPAC name: 1,2,8-trihydroxy-6-methylanthracene-9,10-dione
SMILES: Cc1cc(O)c2c(c1)C(=O)c1ccc(O)c(O)c1C2=O
SELFIES: [C][C][=C][C][Branch1][C][O][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][Ring1][=C][=O]
InChI: InChI=1S/C15H10O5/c1-6-4-8-11(10(17)5-6)15(20)12-7(13(8)18)2-3-9(16)14(12)19/h2-5,16-17,19H,1H3
Topological polar surface area: 94.8
XLogP: 2.7
The molecule is a member of the class of furans that is furan in which the hydrogen atom at position 2 has been replaced by an ethyl group. It has a role as a plant metabolite, a fragrance, a Maillard reaction product and a bacterial metabolite. It is a member of furans and a volatile organic compound. It derives from a furan.
IUPAC name: 2-ethylfuran
SMILES: CCc1ccco1
SELFIES: [C][C][C][=C][C][=C][O][Ring1][Branch1]
InChI: InChI=1S/C6H8O/c1-2-6-4-3-5-7-6/h3-5H,2H2,1H3
Topological polar surface area: 13.1
XLogP: 2.4
The molecule is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of dTDP-3,4-didehydro-2,6-dideoxy-alpha-D-glucose; major species at pH 7.3. It derives from a dTDP-alpha-D-glucose(2-). It is a conjugate base of a dTDP-3,4-didehydro-2,6-dideoxy-alpha-D-glucose.
IUPAC name: [[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] [(2R,6R)-6-methyl-4,5-dioxooxan-2-yl] phosphate
SMILES: Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)(O)O[C@@H]3CC(=O)C(=O)[C@@H](C)O3)O2)c(=O)nc1[O-]
SELFIES: [C][C][=C][N][Branch2][Branch1][C][C@H1][C][C@H1][Branch1][C][O][C@@H1][Branch2][Ring2][Ring2][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][C][C][=Branch1][C][=O][C][=Branch1][C][=O][C@@H1][Branch1][C][C][O][Ring1][=Branch2][O][Ring2][Ring1][=Branch2][C][=Branch1][C][=O][N][=C][Ring2][Ring1][S][O-1]
InChI: InChI=1S/C16H22N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h5,8-9,11-13,19H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/p-2/t8-,9+,11-,12-,13-/m1/s1
Topological polar surface area: 230.0
XLogP: -3.8
The molecule is a 2-carboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with one of the the carboxy groups of 2-carboxytetracosanoic acid. It is a conjugate acid of a 2-carboxytetracosanoyl-CoA(5-).
IUPAC name: 2-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanylcarbonyl]tetracosanoic acid
SMILES: CCCCCCCCCCCCCCCCCCCCCCC(C(=O)O)C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O][C][C][N][=C][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C46H82N7O19P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-33(44(58)59)45(60)76-28-27-48-35(54)25-26-49-42(57)39(56)46(2,3)30-69-75(66,67)72-74(64,65)68-29-34-38(71-73(61,62)63)37(55)43(70-34)53-32-52-36-40(47)50-31-51-41(36)53/h31-34,37-39,43,55-56H,4-30H2,1-3H3,(H,48,54)(H,49,57)(H,58,59)(H,64,65)(H,66,67)(H2,47,50,51)(H2,61,62,63)/t33?,34-,37-,38-,39+,43-/m1/s1
Topological polar surface area: 426.0
XLogP: 5.8
The molecule is a 2-hydroxy fatty acid anion resulting from the deprotonation of the carboxy group of 2-hydroxydodecanoic acid. The major microspecies at pH 7.3 It derives from a dodecanoate. It is a conjugate base of a 2-hydroxydodecanoic acid.
IUPAC name: 2-hydroxydodecanoate
SMILES: CCCCCCCCCCC(O)C(=O)[O-]
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C12H24O3/c1-2-3-4-5-6-7-8-9-10-11(13)12(14)15/h11,13H,2-10H2,1H3,(H,14,15)/p-1
Topological polar surface area: 60.4
XLogP: 4.9
The molecule is a carbopolycyclic compound with formula C29H36O6, originally isolated from Tripterygium wilfordii. It has a role as a plant metabolite, an EC 2.4.1.17 (glucuronosyltransferase) inhibitor, an immunosuppressive agent, an anti-inflammatory agent and a nephroprotective agent. It is a carbopolycyclic compound, an enone, a cyclic ketone, an arenecarbaldehyde, an oxo monocarboxylic acid and a member of benzenediols.
IUPAC name: (2R,4aS,6aR,6aS,14aS,14bR)-9-formyl-10,11-dihydroxy-2,4a,6a,6a,14a-pentamethyl-8-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid
SMILES: C[C@@]1(C(=O)O)CC[C@]2(C)CC[C@]3(C)C4=CC(=O)c5c(cc(O)c(O)c5C=O)[C@]4(C)CC[C@@]3(C)[C@@H]2C1
SELFIES: [C][C@@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C@][Branch1][C][C][C][C][C@][Branch1][C][C][C][=C][C][=Branch1][C][=O][C][=C][Branch1][#C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][=O][C@][Ring1][#C][Branch1][C][C][C][C][C@@][Ring2][Ring1][Branch1][Branch1][C][C][C@@H1][Ring2][Ring1][O][C][Ring2][Ring2][C]
InChI: InChI=1S/C29H36O6/c1-25-6-7-26(2,24(34)35)14-21(25)29(5)11-9-27(3)17-12-19(32)23(33)16(15-30)22(17)18(31)13-20(27)28(29,4)10-8-25/h12-13,15,21,32-33H,6-11,14H2,1-5H3,(H,34,35)/t21-,25-,26-,27+,28-,29+/m1/s1
Topological polar surface area: 112.0
XLogP: 6.2
The molecule is a dimethoxyflavone that is quercetin in which the hydroxy groups at the 3' and 7 positions have been replaced by methoxy groups. It has a role as a plant metabolite and an antineoplastic agent. It is a dimethoxyflavone, a trihydroxyflavone, an aromatic ether and a member of phenols. It derives from a quercetin.
IUPAC name: 3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxychromen-4-one
SMILES: COc1cc(O)c2c(=O)c(O)c(-c3ccc(O)c(OC)c3)oc2c1
SELFIES: [C][O][C][=C][C][Branch1][C][O][=C][C][=Branch1][C][=O][C][Branch1][C][O][=C][Branch1][S][C][=C][C][=C][Branch1][C][O][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2][O][C][Ring1][P][=C][Ring2][Ring1][=Branch1]
InChI: InChI=1S/C17H14O7/c1-22-9-6-11(19)14-13(7-9)24-17(16(21)15(14)20)8-3-4-10(18)12(5-8)23-2/h3-7,18-19,21H,1-2H3
Topological polar surface area: 105.0
XLogP: 2.2
The molecule is conjugate base of 1-pyrroline-3-hydroxy-5-carboxylic acid. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 1-pyrroline-3-hydroxy-5-carboxylic acid.
IUPAC name: 4-hydroxy-3,4-dihydro-2H-pyrrole-2-carboxylate
SMILES: O=C([O-])C1CC(O)C=N1
SELFIES: [O][=C][Branch1][C][O-1][C][C][C][Branch1][C][O][C][=N][Ring1][=Branch1]
InChI: InChI=1S/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h2-4,7H,1H2,(H,8,9)/p-1
Topological polar surface area: 72.7
XLogP: -0.4