introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a mannopentaose comprised of an linear chain of four alpha-D-mannose residues, linked sequentially (1->2), (1->2) and (1->6), to the reducing-end residue of which is also linked (1->3) a fifth alpha-D-mannose. It has a role as an epitope.
IUPAC name: (2R,3S,4S,5S,6R)-2-[(2R,3R,4S,5S,6S)-2-[[(2S,3S,4S,5S,6R)-3-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5,6-trihydroxyoxan-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)O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][C][C@H1][O][C@H1][Branch2][=Branch1][S][O][C@@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][O][C@H1][Branch2][Branch1][N][C][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][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][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][Ring2][Ring2][O][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Branch1][Branch1][O]
InChI: InChI=1S/C30H52O26/c31-1-6-11(35)16(40)20(44)27(50-6)54-23-15(39)10(49-26(47)22(23)46)5-48-29-24(18(42)13(37)8(3-33)52-29)56-30-25(19(43)14(38)9(4-34)53-30)55-28-21(45)17(41)12(36)7(2-32)51-28/h6-47H,1-5H2/t6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17+,18+,19+,20+,21+,22+,23+,24+,25+,26+,27-,28-,29+,30-/m1/s1
Topological polar surface area: 427.0
XLogP: -9.5
The molecule is a sulfur oxoanion, an inorganic radical anion and a sulfur oxide. It is a conjugate base of a hydroxidooxidosulfur(.).
SMILES: [O]S[O-]
SELFIES: [OH0][S][O-1]
InChI: InChI=1S/HO2S/c1-3-2/h1H/p-1
Topological polar surface area: 49.4
XLogP: -0.6
The molecule is the dicarboxylate anion of limonoic acid; major species at pH 7.3. It is a conjugate base of a limonoic acid.
IUPAC name: (1S,2'S,3aR,5aR,6R,7S,9aR,9bR)-1-(carboxylatomethyl)-7-[(S)-furan-3-yl(hydroxy)methyl]-9b-(hydroxymethyl)-3,3,5a,7-tetramethyl-5-oxospiro[1,3a,4,8,9,9a-hexahydrobenzo[e][2]benzofuran-6,3'-oxirane]-2'-carboxylate
SMILES: CC1(C)O[C@@H](CC(=O)[O-])[C@]2(CO)[C@H]3CC[C@@](C)([C@@H](O)c4ccoc4)[C@@]4(O[C@@H]4C(=O)[O-])[C@]3(C)C(=O)C[C@@H]12
SELFIES: [C][C][Branch1][C][C][O][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C@][Branch1][Ring1][C][O][C@H1][C][C][C@@][Branch1][C][C][Branch1][N][C@@H1][Branch1][C][O][C][C][=C][O][C][=Ring1][Branch1][C@@][Branch1][#Branch2][O][C@@H1][Ring1][Ring1][C][=Branch1][C][=O][O-1][C@][Ring2][Ring1][Ring1][Branch1][C][C][C][=Branch1][C][=O][C][C@@H1][Ring2][Ring2][Ring1][Ring2][Ring1][O]
InChI: InChI=1S/C26H34O10/c1-22(2)15-9-16(28)24(4)14(25(15,12-27)17(35-22)10-18(29)30)5-7-23(3,19(31)13-6-8-34-11-13)26(24)20(36-26)21(32)33/h6,8,11,14-15,17,19-20,27,31H,5,7,9-10,12H2,1-4H3,(H,29,30)(H,32,33)/p-2/t14-,15-,17-,19-,20+,23-,24-,25+,26+/m0/s1
Topological polar surface area: 173.0
XLogP: 1.5
The molecule is a non-proteinogenic alpha-amino acid that is (2S)-2-aminobutanoic acid substituted by a (Z)-methyl-NNO-azoxy moiety at position 4. It is an antibiotic isolated from the culture broth of Bacillus cereus and exhibits antifungal activity. It has a role as an antimicrobial agent, an antifungal agent and a bacterial metabolite. It is an azoxy compound and a non-proteinogenic alpha-amino acid.
IUPAC name: [(3S)-3-amino-3-carboxypropyl]-methylimino-oxidoazanium
SMILES: CN=[N+]([O-])CC[C@H](N)C(=O)O
SELFIES: [C][N][=N+1][Branch1][C][O-1][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H11N3O3/c1-7-8(11)3-2-4(6)5(9)10/h4H,2-3,6H2,1H3,(H,9,10)/t4-/m0/s1
Topological polar surface area: 104.0
XLogP: -3.5
The molecule is a phenylalanine derivative that is methyl 4-nitrophenylalaninate substituted by a tert-butoxycarbonyl group at the amino nitrogen. It is a carbamate ester, an alpha-amino acid ester and a phenylalanine derivative. It derives from a 4-nitrophenylalanine and a tert-butanol.
IUPAC name: methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoate
SMILES: COC(=O)C(Cc1ccc([N+](=O)[O-])cc1)N=C(O)OC(C)(C)C
SELFIES: [C][O][C][=Branch1][C][=O][C][Branch1][P][C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][N][=C][Branch1][C][O][O][C][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C15H20N2O6/c1-15(2,3)23-14(19)16-12(13(18)22-4)9-10-5-7-11(8-6-10)17(20)21/h5-8,12H,9H2,1-4H3,(H,16,19)
Topological polar surface area: 110.0
XLogP: 1.9
The molecule is an acetate ester obtained from the formal condensation of acetic acid with the hydroxy group at position 1 of 6-pentadecylbenzene-1,2,4-triol. Isolated from the dried fruits of Ardisia colorata, it exhibits scavenging activity towards DPPH radicals and cytotoxicity against murine breast cancer cell line, FM3A. It has a role as a metabolite, an antineoplastic agent and a radical scavenger. It is a member of resorcinols and an acetate ester. It derives from a 6-pentadecylbenzene-1,2,4-triol.
IUPAC name: (2,4-dihydroxy-6-pentadecylphenyl) acetate
SMILES: CCCCCCCCCCCCCCCc1cc(O)cc(O)c1OC(C)=O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][O][C][Branch1][C][C][=O]
InChI: InChI=1S/C23H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-17-21(25)18-22(26)23(20)27-19(2)24/h17-18,25-26H,3-16H2,1-2H3
Topological polar surface area: 66.8
XLogP: 8.8
The molecule is an alkaloid, a methyl ester, an organic heteropentacyclic compound and a tertiary amine oxide. It has a role as a metabolite.
IUPAC name: methyl (1R,11S,12S,17S)-12-acetyl-14-oxido-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate
SMILES: COC(=O)C1=C2Nc3ccccc3[C@@]23CC[N+]2([O-])C[C@@H](C(C)=O)[C@@H]1C[C@@H]32
SELFIES: [C][O][C][=Branch1][C][=O][C][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@][Ring1][=Branch2][C][C][N+1][Branch1][C][O-1][C][C@@H1][Branch1][=Branch1][C][Branch1][C][C][=O][C@@H1][Ring2][Ring1][Ring2][C][C@@H1][Ring1][=N][Ring1][#Branch2]
InChI: InChI=1S/C20H22N2O4/c1-11(23)13-10-22(25)8-7-20-14-5-3-4-6-15(14)21-18(20)17(19(24)26-2)12(13)9-16(20)22/h3-6,12-13,16,21H,7-10H2,1-2H3/t12-,13-,16-,20+,22?/m0/s1
Topological polar surface area: 73.5
XLogP: 1.0
The molecule is a C-nitro compound that is the N-(4-nitrobenzyl),N-phosphonomethyl derivative of 5-aminovaleric acid. It has a role as an epitope. It is a C-nitro compound, a monocarboxylic acid and a member of phosphonic acids. It derives from a valeric acid.
IUPAC name: 5-[(4-nitrophenyl)methyl-(phosphonomethyl)amino]pentanoic acid
SMILES: O=C(O)CCCCN(Cc1ccc([N+](=O)[O-])cc1)CP(=O)(O)O
SELFIES: [O][=C][Branch1][C][O][C][C][C][C][N][Branch1][P][C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C13H19N2O7P/c16-13(17)3-1-2-8-14(10-23(20,21)22)9-11-4-6-12(7-5-11)15(18)19/h4-7H,1-3,8-10H2,(H,16,17)(H2,20,21,22)
Topological polar surface area: 144.0
XLogP: -2.2
The molecule is a 2',3'-cyclic purine nucleotide. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a 2',3'-cyclic AMP(1-).
IUPAC name: [(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-hydroxy-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methanol
SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H]2OP(=O)(O)O[C@H]21
SELFIES: [N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Ring1][#Branch1][Ring1][N]
InChI: InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7-6(4(1-16)19-10)20-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
Topological polar surface area: 155.0
XLogP: -2.6
The molecule is an enamide resulting from the formal condensation of (2Z)-3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)acrylic acid with the amino group of morpholine. The agricultural fungicide dimethomorph is a mixture of (E)- and (Z)-dimethomorph; only the Z isomer has fungicidal activity. It is an aromatic ether, a member of monochlorobenzenes, a morpholine fungicide, a tertiary carboxamide and an enamide.
IUPAC name: (Z)-3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-1-morpholin-4-ylprop-2-en-1-one
SMILES: COc1ccc(/C(=C\C(=O)N2CCOCC2)c2ccc(Cl)cc2)cc1OC
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring1][N][/C][=Branch1][=C][=C][\C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][#Branch1][O][C]
InChI: InChI=1S/C21H22ClNO4/c1-25-19-8-5-16(13-20(19)26-2)18(15-3-6-17(22)7-4-15)14-21(24)23-9-11-27-12-10-23/h3-8,13-14H,9-12H2,1-2H3/b18-14-
Topological polar surface area: 48.0
XLogP: 3.9
The molecule is a chlorophenylethylene that is ethylene substituted by two 4-chlorophenyl groups at position 1 and two chlorine atoms at position 2. It has a role as a persistent organic pollutant and a human xenobiotic metabolite. It is a member of monochlorobenzenes and a chlorophenylethylene.
IUPAC name: 1-chloro-4-[2,2-dichloro-1-(4-chlorophenyl)ethenyl]benzene
SMILES: ClC(Cl)=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1
SELFIES: [Cl][C][Branch1][C][Cl][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C14H8Cl4/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8H
Topological polar surface area: 0.0
XLogP: 7.0
The molecule is a fatty acid methyl ester resulting from the formal condensation of the carboxy group of 12-methyltetradecanoic acid (12-methylmyristic acid) with methanol. It has a role as a plant metabolite. It derives from a 12-methyltetradecanoic acid.
IUPAC name: methyl 12-methyltetradecanoate
SMILES: CCC(C)CCCCCCCCCCC(=O)OC
SELFIES: [C][C][C][Branch1][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C]
InChI: InChI=1S/C16H32O2/c1-4-15(2)13-11-9-7-5-6-8-10-12-14-16(17)18-3/h15H,4-14H2,1-3H3
Topological polar surface area: 26.3
XLogP: 6.6
The molecule is an organophosphate oxoanion arising from deprotonation of the phospho and carboxy groups and protonation of the amino group of L-gamma-glutamyl phosphate; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a L-gamma-glutamyl phosphate.
IUPAC name: (2S)-2-azaniumyl-5-oxo-5-phosphonatooxypentanoate
SMILES: N[C@@H](CCC(=O)OP(=O)([O-])O)C(=O)[O-]
SELFIES: [N][C@@H1][Branch1][S][C][C][C][=Branch1][C][=O][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C5H10NO7P/c6-3(5(8)9)1-2-4(7)13-14(10,11)12/h3H,1-2,6H2,(H,8,9)(H2,10,11,12)/p-2/t3-/m0/s1
Topological polar surface area: 157.0
XLogP: -4.3
The molecule is a tricyclic triterpenoid of the isomalabaricane group. It has a role as an antineoplastic agent and a metabolite. It is a tricyclic triterpenoid, an enone, an ether, an oxo monocarboxylic acid and a diol. It is a conjugate acid of a globostellatate D(1-).
IUPAC name: (3Z,3aS,5aR,6R,7R,9aR,9bS)-7-hydroxy-3-[(3E,5E,7E)-10-hydroxy-9-methoxy-6,10-dimethylundeca-3,5,7-trien-2-ylidene]-3a,6,9a-trimethyl-2-oxo-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalene-6-carboxylic acid
SMILES: COC(/C=C/C(C)=C/C=C/C(C)=C1\C(=O)C[C@H]2[C@@]3(C)CC[C@@H](O)[C@](C)(C(=O)O)[C@@H]3CC[C@]12C)C(C)(C)O
SELFIES: [C][O][C][Branch2][Branch1][=Branch1][/C][=C][/C][Branch1][C][C][=C][/C][=C][/C][Branch1][C][C][=C][\C][=Branch1][C][=O][C][C@H1][C@@][Branch1][C][C][C][C][C@@H1][Branch1][C][O][C@][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring2][Ring1][S][C][C][Branch1][C][C][Branch1][C][C][O]
InChI: InChI=1S/C31H46O6/c1-19(12-13-25(37-8)28(3,4)36)10-9-11-20(2)26-21(32)18-23-29(5)17-15-24(33)31(7,27(34)35)22(29)14-16-30(23,26)6/h9-13,22-25,33,36H,14-18H2,1-8H3,(H,34,35)/b11-9+,13-12+,19-10+,26-20+/t22-,23+,24-,25?,29+,30+,31-/m1/s1
Topological polar surface area: 104.0
XLogP: 5.9
The molecule is a member of the class of biphenyls that is benzidine in which one of the hydrogens ortho to each of the amino groups has been replaced by an amino group. It has a role as a histological dye. It is a member of biphenyls and a substituted aniline.
IUPAC name: 4-(3,4-diaminophenyl)benzene-1,2-diamine
SMILES: Nc1ccc(-c2ccc(N)c(N)c2)cc1N
SELFIES: [N][C][=C][C][=C][Branch1][#C][C][=C][C][=C][Branch1][C][N][C][Branch1][C][N][=C][Ring1][Branch2][C][=C][Ring1][=C][N]
InChI: InChI=1S/C12H14N4/c13-9-3-1-7(5-11(9)15)8-2-4-10(14)12(16)6-8/h1-6H,13-16H2
Topological polar surface area: 104.0
XLogP: 0.9
The molecule is the stereoisomer of N-(2-cyano-3-methylbutan-2-yl)-2-(2,4-dichlorophenoxy)propanamide obtained by formal condensation of the carboxy group of (R)-2-(2,4-dichlorophenoxy)propanoic acid with the amino group of (R)-2-amino-2,3-dimethylbutanenitrile. It is an enantiomer of a (S,S)-fenoxanil.
IUPAC name: (2R)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(2,4-dichlorophenoxy)propanamide
SMILES: CC(C)[C@](C)(C#N)N=C(O)[C@@H](C)Oc1ccc(Cl)cc1Cl
SELFIES: [C][C][Branch1][C][C][C@][Branch1][C][C][Branch1][Ring1][C][#N][N][=C][Branch1][C][O][C@@H1][Branch1][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl]
InChI: InChI=1S/C15H18Cl2N2O2/c1-9(2)15(4,8-18)19-14(20)10(3)21-13-6-5-11(16)7-12(13)17/h5-7,9-10H,1-4H3,(H,19,20)/t10-,15+/m1/s1
Topological polar surface area: 62.1
XLogP: 4.5
The molecule is an optically active form of threonine having L-configuration. It has a role as a nutraceutical, a micronutrient, a Saccharomyces cerevisiae metabolite, a plant metabolite, an Escherichia coli metabolite, a human metabolite, an algal metabolite and a mouse metabolite. It is an aspartate family amino acid, a proteinogenic amino acid, a threonine and a L-alpha-amino acid. It is a conjugate base of a L-threoninium. It is a conjugate acid of a L-threoninate. It is an enantiomer of a D-threonine. It is a tautomer of a L-threonine zwitterion.
IUPAC name: (2S,3R)-2-amino-3-hydroxybutanoic acid
SMILES: C[C@@H](O)[C@H](N)C(=O)O
SELFIES: [C][C@@H1][Branch1][C][O][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1
Topological polar surface area: 83.6
XLogP: -2.9
The molecule is a pyrrole carrying propyl and hydroxyacetyl groups at the 1- and 2-positions respectively. It is a member of pyrroles and a primary alpha-hydroxy ketone.
IUPAC name: 2-hydroxy-1-(1-propylpyrrol-2-yl)ethanone
SMILES: CCCn1cccc1C(=O)CO
SELFIES: [C][C][C][N][C][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][C][O]
InChI: InChI=1S/C9H13NO2/c1-2-5-10-6-3-4-8(10)9(12)7-11/h3-4,6,11H,2,5,7H2,1H3
Topological polar surface area: 42.2
XLogP: 0.9
The molecule is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of gamma-glutamyltyramine It is a tautomer of a gamma-glutamyltyramine.
IUPAC name: (2S)-2-azaniumyl-5-[2-(4-hydroxyphenyl)ethylamino]-5-oxopentanoate
SMILES: N[C@@H](CCC(O)=NCCc1ccc(O)cc1)C(=O)O
SELFIES: [N][C@@H1][Branch2][Ring1][Branch1][C][C][C][Branch1][C][O][=N][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C13H18N2O4/c14-11(13(18)19)5-6-12(17)15-8-7-9-1-3-10(16)4-2-9/h1-4,11,16H,5-8,14H2,(H,15,17)(H,18,19)/t11-/m0/s1
Topological polar surface area: 117.0
XLogP: -1.5
The molecule is a 3-oxo monocarboxylic acid anion that is the conjugate base of 4'-O-demethylsordarin, arising from deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 4'-O-demethylsordarin.
IUPAC name: (1R,2S,4R,5R,8R,9S,11R)-9-formyl-5-methyl-13-propan-2-yl-2-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]tetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylate
SMILES: CC(C)C1=C[C@H]2C[C@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(CO[C@@H]2O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@]13C(=O)[O-]
SELFIES: [C][C][Branch1][C][C][C][=C][C@H1][C][C@][Branch1][Ring1][C][=O][C@@H1][C][C][C@@H1][Branch1][C][C][C@H1][Ring1][=Branch1][C][C@@][Ring1][=N][Branch2][Ring1][Branch1][C][O][C@@H1][O][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O][C@][Ring2][Ring1][N][Ring2][Ring1][Branch2][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C26H38O8/c1-12(2)18-7-15-8-24(10-27)17-6-5-13(3)16(17)9-25(15,26(18,24)23(31)32)11-33-22-21(30)20(29)19(28)14(4)34-22/h7,10,12-17,19-22,28-30H,5-6,8-9,11H2,1-4H3,(H,31,32)/p-1/t13-,14-,15+,16-,17-,19-,20-,21+,22-,24+,25+,26+/m1/s1
Topological polar surface area: 136.0
XLogP: 1.6
The molecule is an organic diphosphate formed by condensation of diphosphoric acid with allyl alcohol. It derives from an allyl alcohol.
IUPAC name: phosphono prop-2-enyl hydrogen phosphate
SMILES: C=CCOP(=O)(O)OP(=O)(O)O
SELFIES: [C][=C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C3H8O7P2/c1-2-3-9-12(7,8)10-11(4,5)6/h2H,1,3H2,(H,7,8)(H2,4,5,6)
Topological polar surface area: 113.0
XLogP: -2.0
The molecule is an amino disaccharide consisting of N-acetyl-beta-D-glucosamine having a 4-deoxy-alpha-L-threo-hex-4-enopyranuronosyl residue attached at the 3-position. It has a role as a human metabolite. It is a conjugate acid of a beta-D-4-deoxy-Delta(4)-GlcpA-(1->3)-beta-D-GlcpNAc(1-).
IUPAC name: (2R,3R,4S)-2-[(2R,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILES: CC(O)=N[C@@H]1[C@@H](O[C@@H]2OC(C(=O)O)=C[C@H](O)[C@H]2O)[C@H](O)[C@@H](CO)O[C@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Ring2][Ring1][Branch1][O]
InChI: InChI=1S/C14H21NO11/c1-4(17)15-8-11(10(20)7(3-16)24-13(8)23)26-14-9(19)5(18)2-6(25-14)12(21)22/h2,5,7-11,13-14,16,18-20,23H,3H2,1H3,(H,15,17)(H,21,22)/t5-,7+,8+,9+,10+,11+,13+,14-/m0/s1
Topological polar surface area: 195.0
XLogP: -3.3
The molecule is a tetracyclic triterpenoid that is 24-methylidenelanosta-7,9(11)-diene substituted by hydroxy groups at positions 3 and 15 (3beta,15alpha stereoisomer). Isolated from Polyalthia suberosa, it exhibits anti-HIV activity. It has a role as a metabolite and an anti-HIV agent. It is a diol and a tetracyclic triterpenoid. It derives from a hydride of a lanostane.
IUPAC name: (3S,5R,10S,13R,14R,15S,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,15-diol
SMILES: C=C(CC[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C)C(C)C
SELFIES: [C][=C][Branch2][Branch1][Branch1][C][C][C@@H1][Branch1][C][C][C@H1][C][C@H1][Branch1][C][O][C@@][Branch1][C][C][C][=C][C][C@H1][C][Branch1][C][C][Branch1][C][C][C@@H1][Branch1][C][O][C][C][C@][Ring1][=Branch2][Branch1][C][C][C][Ring1][=C][=C][C][C@][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C31H50O2/c1-19(2)20(3)10-11-21(4)24-18-27(33)31(9)23-12-13-25-28(5,6)26(32)15-16-29(25,7)22(23)14-17-30(24,31)8/h12,14,19,21,24-27,32-33H,3,10-11,13,15-18H2,1-2,4-9H3/t21-,24-,25+,26+,27+,29-,30-,31-/m1/s1
Topological polar surface area: 40.5
XLogP: 7.8
The molecule is a member of the class of coumarins that is scopoletin attached to a beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It has a role as a plant metabolite. It is a monosaccharide derivative, a member of coumarins and a beta-D-glucoside. It derives from a scopoletin.
IUPAC name: 6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
SMILES: COc1cc2ccc(=O)oc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
SELFIES: [C][O][C][=C][C][C][=C][C][=Branch1][C][=O][O][C][=Ring1][#Branch1][C][=C][Ring1][O][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/C16H18O9/c1-22-9-4-7-2-3-12(18)23-8(7)5-10(9)24-16-15(21)14(20)13(19)11(6-17)25-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13-,14+,15-,16-/m1/s1
Topological polar surface area: 135.0
XLogP: -1.1
The molecule is a pyridopyrimidine that is pyrido[2,3-d]pyrimidine which is substituted at positions 2 and 4 by (3S)-3-methylmorpholin-4-yl groups and at position 5 by a 3-(hydroxymethyl)-4-methoxyphenyl group. It is an mTOR complex 1/2 (mTORC1/2) dual inhibitor [mTOR = mammalian target of rapamycin]. It has a role as a mTOR inhibitor, an apoptosis inducer and an antineoplastic agent. It is a member of benzyl alcohols, a tertiary amino compound, a pyridopyrimidine and a member of morpholines.
IUPAC name: [5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methanol
SMILES: COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)cc1CO
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring2][#Branch1][C][=C][C][=C][C][Branch1][#Branch2][N][C][C][O][C][C@@H1][Ring1][=Branch1][C][=N][C][Branch1][#Branch2][N][C][C][O][C][C@@H1][Ring1][=Branch1][C][=N][C][Ring2][Ring1][Ring2][=N][Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][=C][C][O]
InChI: InChI=1S/C25H31N5O4/c1-16-14-33-10-8-29(16)24-20-5-6-21(18-4-7-22(32-3)19(12-18)13-31)26-23(20)27-25(28-24)30-9-11-34-15-17(30)2/h4-7,12,16-17,31H,8-11,13-15H2,1-3H3/t16-,17-/m0/s1
Topological polar surface area: 93.1
XLogP: 2.6
The molecule is an organic cation obtained by protonation of the secondary amino function of (R)-SKF 38393. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (R)-SKF 38393. It is an enantiomer of a (S)-SKF 38393(1+).
IUPAC name: (5R)-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepin-3-ium-7,8-diol
SMILES: Oc1cc2c(cc1O)[C@@H](c1ccccc1)C[NH2+]CC2
SELFIES: [O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][O][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][NH2+1][C][C][Ring1][S]
InChI: InChI=1S/C16H17NO2/c18-15-8-12-6-7-17-10-14(13(12)9-16(15)19)11-4-2-1-3-5-11/h1-5,8-9,14,17-19H,6-7,10H2/p+1/t14-/m1/s1
Topological polar surface area: 57.1
XLogP: 2.5
The molecule is a member of the class of aminopyrimidines that is pyrimidine-2,4-diamine substituted at positions N-2 and N-4 by 3-methoxy-4-(morpholin-4-yl)phenyl and quinolin-3-yl groups respectively. It has a role as an insulin-like growth factor receptor 1 antagonist. It is a member of morpholines, a monomethoxybenzene, an aminoquinoline, an aminopyrimidine, a tertiary amino compound and a secondary amino compound.
IUPAC name: 2-N-(3-methoxy-4-morpholin-4-ylphenyl)-4-N-quinolin-3-ylpyrimidine-2,4-diamine
SMILES: COc1cc(Nc2nccc(=Nc3cnc4ccccc4c3)[nH]2)ccc1N1CCOCC1
SELFIES: [C][O][C][=C][C][Branch2][Ring1][O][N][C][=N][C][=C][C][=Branch1][S][=N][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][NH1][Ring1][P][=C][C][=C][Ring2][Ring1][Branch2][N][C][C][O][C][C][Ring1][=Branch1]
InChI: InChI=1S/C24H24N6O2/c1-31-22-15-18(6-7-21(22)30-10-12-32-13-11-30)28-24-25-9-8-23(29-24)27-19-14-17-4-2-3-5-20(17)26-16-19/h2-9,14-16H,10-13H2,1H3,(H2,25,27,28,29)
Topological polar surface area: 84.4
XLogP: 3.9
The molecule is a member of the class of tetralins that is 3,4-dihydronaphthalen-1(2H)-one substituted by a hydroxy group at position 7, two hydroxymethyl groups at positions 2 and 4 and a methoxy group at position 6. It has been isolated from Taxus yunnanensis. It has a role as a plant metabolite. It is a member of tetralins, a triol, an aromatic ether, a member of phenols, a primary alcohol and a cyclic ketone.
IUPAC name: (2R,3R)-7-hydroxy-2,3-bis(hydroxymethyl)-6-methoxy-3,4-dihydro-2H-naphthalen-1-one
SMILES: COc1cc2c(cc1O)C(=O)[C@@H](CO)[C@H](CO)C2
SELFIES: [C][O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][C@@H1][Branch1][Ring1][C][O][C@H1][Branch1][Ring1][C][O][C][Ring1][=C]
InChI: InChI=1S/C13H16O5/c1-18-12-3-7-2-8(5-14)10(6-15)13(17)9(7)4-11(12)16/h3-4,8,10,14-16H,2,5-6H2,1H3/t8-,10-/m0/s1
Topological polar surface area: 87.0
XLogP: 0.8