introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a tetrapeptide comprising N-(tert-butoxycarbonyl)-6-diazo-5-oxo-L-norleucyl, L-glutaminyl, L-isoleucyl and methyl L-valinate residues coupled in sequence. It has a role as an EC 2.3.2.13 (protein-glutamine gamma-glutamyltransferase) inhibitor. It is a tetrapeptide, a diazo compound, a methyl ester and a carbamate ester.
IUPAC name: methyl (2S)-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-6-diazo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate
SMILES: CC[C@H](C)[C@H](N=C(O)[C@H](CCC(=N)O)N=C(O)[C@H](CCC(=O)C=[N+]=[N-])N=C(O)OC(C)(C)C)C(O)=N[C@H](C(=O)OC)C(C)C
SELFIES: [C][C][C@H1][Branch1][C][C][C@H1][Branch2][Ring2][#C][N][=C][Branch1][C][O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=N][O][N][=C][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][C][=Branch1][C][=O][C][=N+1][=N-1][N][=C][Branch1][C][O][O][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][O][=N][C@H1][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Branch1][C][C][C]
InChI: InChI=1S/C28H47N7O9/c1-9-16(4)22(25(40)34-21(15(2)3)26(41)43-8)35-24(39)18(12-13-20(29)37)32-23(38)19(11-10-17(36)14-31-30)33-27(42)44-28(5,6)7/h14-16,18-19,21-22H,9-13H2,1-8H3,(H2,29,37)(H,32,38)(H,33,42)(H,34,40)(H,35,39)/t16-,18-,19-,21-,22-/m0/s1
Topological polar surface area: 214.0
XLogP: 1.3
The molecule is a divalent metal cation, a zinc cation and a monoatomic dication. It has a role as a human metabolite and a cofactor.
IUPAC name: zinc(2+)
SMILES: [Zn+2]
SELFIES: [Zn+2]
InChI: InChI=1S/Zn/q+2
Topological polar surface area: 0.0
The molecule is a myo-inositol tetrakisphosphate having the phosphate groups placed at the 1-, 3-, 4- and 6-positions. It has a role as a mouse metabolite. It derives from a myo-inositol. It is a conjugate acid of a myo-inositol 1,3,4,6-tetrakisphosphate(8-).
IUPAC name: [(1S,3R,4R,6S)-2,5-dihydroxy-3,4,6-triphosphonooxycyclohexyl] dihydrogen phosphate
SMILES: O=P(O)(O)O[C@@H]1C(O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)C(O)[C@H]1OP(=O)(O)O
SELFIES: [O][=P][Branch1][C][O][Branch1][C][O][O][C@@H1][C][Branch1][C][O][C@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C][Branch1][C][O][C@H1][Ring2][Ring1][C][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C6H16O18P4/c7-1-3(21-25(9,10)11)5(23-27(15,16)17)2(8)6(24-28(18,19)20)4(1)22-26(12,13)14/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/t1?,2?,3-,4+,5-,6+
Topological polar surface area: 308.0
XLogP: -8.1
The molecule is an organic heterotricyclic compound that is 2,3-dihydro-9H-[1,4]dioxino[2,3-h]chromen-9-one substituted by 4-hydroxy-3-methoxy phenyl group at position 3, a hydroxymethyl group at position 2 and a methoxy group at position 5 (the 2S,3R stereoisomer). An epimer of cleomiscosin A, it is isolated from the aerial parts of Rhododendron collettianum and exhibits inhibitory activity towards the enzyme tyrosinase. It has a role as a metabolite and an EC 1.14.18.1 (tyrosinase) inhibitor. It is a member of phenols, an aromatic ether, an organic heterotricyclic compound, a delta-lactone and a primary alcohol.
IUPAC name: (2S,3R)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-one
SMILES: COc1cc([C@H]2Oc3c(OC)cc4ccc(=O)oc4c3O[C@H]2CO)ccc1O
SELFIES: [C][O][C][=C][C][Branch2][Ring1][=C][C@H1][O][C][=C][Branch1][Ring1][O][C][C][=C][C][=C][C][=Branch1][C][=O][O][C][Ring1][#Branch1][=C][Ring1][=N][O][C@H1][Ring1][P][C][O][=C][C][=C][Ring2][Ring1][=Branch2][O]
InChI: InChI=1S/C20H18O8/c1-24-13-7-10(3-5-12(13)22)17-15(9-21)26-20-18-11(4-6-16(23)27-18)8-14(25-2)19(20)28-17/h3-8,15,17,21-22H,9H2,1-2H3/t15-,17+/m0/s1
Topological polar surface area: 104.0
XLogP: 2.1
The molecule is a pteroic acid. It derives from a 2-aminopteridin-4-ol. It is a conjugate base of a 2-amino-6-{[(4-carboxyphenyl)amino]methyl}-4-hydroxypteridin-1-ium. It is a conjugate acid of a 4-{[(2-amino-4-hydroxypteridin-6-yl)methyl]amino}benzoate. It is a tautomer of a 4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}benzoic acid and a 4-{[(2-amino-4-oxo-1,4-dihydropteridin-6-yl)methyl]amino}benzoic acid.
IUPAC name: 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoic acid
SMILES: N=c1nc(O)c2nc(CNc3ccc(C(=O)O)cc3)cnc2[nH]1
SELFIES: [N][=C][N][=C][Branch1][C][O][C][=N][C][Branch2][Ring1][C][C][N][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][=C][N][=C][Ring1][P][NH1][Ring2][Ring1][=Branch1]
InChI: InChI=1S/C14H12N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,6,16H,5H2,(H,22,23)(H3,15,17,19,20,21)
Topological polar surface area: 143.0
XLogP: -0.3
The molecule is a monocarboxylic acid anion that is the conjugate base of phenazine-1-carboxylic acid; major species at pH 7.3. It is a conjugate base of a phenazine-1-carboxylic acid.
IUPAC name: phenazine-1-carboxylate
SMILES: O=C([O-])c1cccc2nc3ccccc3nc12
SELFIES: [O][=C][Branch1][C][O-1][C][=C][C][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][=C][Ring1][#Branch2]
InChI: InChI=1S/C13H8N2O2/c16-13(17)8-4-3-7-11-12(8)15-10-6-2-1-5-9(10)14-11/h1-7H,(H,16,17)/p-1
Topological polar surface area: 65.9
XLogP: 2.8
The molecule is a 1-({1-ethyl-4-[3-(2-methoxyethoxy)-2-methyl-4-(methylsulfonyl)benzoyl]-1H-pyrazol-5-yl}oxy)ethyl methyl carbonate that has R-configuration. It has a role as a proherbicide. It is an enantiomer of a (S)-tolpyralate.
IUPAC name: [(1R)-1-[2-ethyl-4-[3-(2-methoxyethoxy)-2-methyl-4-methylsulfonylbenzoyl]pyrazol-3-yl]oxyethyl] methyl carbonate
SMILES: CCn1ncc(C(=O)c2ccc(S(C)(=O)=O)c(OCCOC)c2C)c1O[C@@H](C)OC(=O)OC
SELFIES: [C][C][N][N][=C][C][Branch2][Ring1][#C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Branch1][=Branch1][O][C][C][O][C][=C][Ring1][#C][C][=C][Ring2][Ring1][#Branch1][O][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][O][C]
InChI: InChI=1S/C21H28N2O9S/c1-7-23-20(31-14(3)32-21(25)29-5)16(12-22-23)18(24)15-8-9-17(33(6,26)27)19(13(15)2)30-11-10-28-4/h8-9,12,14H,7,10-11H2,1-6H3/t14-/m1/s1
Topological polar surface area: 141.0
XLogP: 2.4
The molecule is a linear tetrasaccharide that consists of a 6-C-methyl-D-mannosyl residue at the non-reducing end and three D-mannosyl resides joined by sequential alpha-(1->2)-, alpha-(1->2)- and alpha-(1->3)-linkages. It is a deoxy oligosaccharide and a tetrasaccharide.
IUPAC name: (2S,3S,4S,5R,6R)-4-[(2R,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-[(1S)-1-hydroxyethyl]oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,5-triol
SMILES: C[C@H](O)[C@H]1O[C@H](O[C@@H]2[C@@H](O[C@@H]3[C@@H](O[C@@H]4[C@H](O)[C@@H](O)O[C@H](CO)[C@H]4O)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O
SELFIES: [C][C@H1][Branch1][C][O][C@H1][O][C@H1][Branch2][Branch1][#C][O][C@@H1][C@@H1][Branch2][Ring2][#Branch2][O][C@@H1][C@@H1][Branch2][Ring1][Branch1][O][C@@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Ring1][#Branch2][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Branch1][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][S][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][#Branch2][O]
InChI: InChI=1S/C25H44O21/c1-5(29)18-15(36)12(33)16(37)23(43-18)45-20-13(34)9(30)7(3-27)42-25(20)46-21-14(35)10(31)6(2-26)41-24(21)44-19-11(32)8(4-28)40-22(39)17(19)38/h5-39H,2-4H2,1H3/t5-,6+,7+,8+,9+,10+,11+,12-,13-,14-,15-,16-,17-,18+,19-,20-,21-,22-,23+,24+,25+/m0/s1
Topological polar surface area: 348.0
XLogP: -6.9
The molecule is a pyridinedicarboxylic acid that is pyridine substituted by carboxy groups at positions 2 and 3. It is a metabolite of tryptophan. It has a role as a NMDA receptor agonist, a human metabolite, a mouse metabolite and an Escherichia coli metabolite. It is a conjugate acid of a quinolinate(1-) and a quinolinate.
IUPAC name: pyridine-2,3-dicarboxylic acid
SMILES: O=C(O)c1cccnc1C(=O)O
SELFIES: [O][=C][Branch1][C][O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)
Topological polar surface area: 87.5
XLogP: 0.2
The molecule is a polyprenylhydroquinone in which the polyprenyl substituent is hexaprenyl at C-2; an additional methoxy group is also present at C-6. It is a 2-methoxy-6-all-trans-polyprenylhydroquinone and a member of hydroquinones.
IUPAC name: 2-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl]-6-methoxybenzene-1,4-diol
SMILES: COc1cc(O)cc(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)c1O
SELFIES: [C][O][C][=C][C][Branch1][C][O][=C][C][Branch2][Ring2][O][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][C][=C][Branch1][C][C][C][=C][Ring2][Ring2][Branch1][O]
InChI: InChI=1S/C37H56O3/c1-28(2)14-9-15-29(3)16-10-17-30(4)18-11-19-31(5)20-12-21-32(6)22-13-23-33(7)24-25-34-26-35(38)27-36(40-8)37(34)39/h14,16,18,20,22,24,26-27,38-39H,9-13,15,17,19,21,23,25H2,1-8H3/b29-16+,30-18+,31-20+,32-22+,33-24+
Topological polar surface area: 49.7
XLogP: 12.4
The molecule is a non-proteinogenic alpha-amino acid that is tyrosine phosphorylated at the phenolic hydroxy group. It is an O-phosphoamino acid, a tyrosine derivative, a non-proteinogenic alpha-amino acid and an aromatic amino acid. It is a conjugate acid of an O(4)-phosphonatotyrosine(2-).
IUPAC name: 2-amino-3-(4-phosphonooxyphenyl)propanoic acid
SMILES: NC(Cc1ccc(OP(=O)(O)O)cc1)C(=O)O
SELFIES: [N][C][Branch2][Ring1][Branch1][C][C][=C][C][=C][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C][=C][Ring1][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)
Topological polar surface area: 130.0
XLogP: -2.8
The molecule is a hydrobromide that is obtained by reaction of scopolamine with hydrogen bromide. It has a role as a muscarinic antagonist. It contains a scopolamine(1+).
IUPAC name: [(1R,2R,4S,5S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoate;hydrobromide
SMILES: Br.CN1[C@@H]2CC(OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12
SELFIES: [Br].[C][N][C@@H1][C][C][Branch2][Ring1][Ring1][O][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring2][Ring1][C][C@@H1][O][C@@H1][Ring1][Ring1][Ring2][Ring1][Ring2]
InChI: InChI=1S/C17H21NO4.BrH/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10;/h2-6,11-16,19H,7-9H2,1H3;1H/t11?,12-,13-,14+,15-,16+;/m1./s1
Topological polar surface area: 62.3
The molecule is an aromatic ether that is diphenyl ether substituted by a cyano group, fluoro group and a methoxy group at positions 1,2 and 4, respectively. It is an aromatic ether, a member of monofluorobenzenes and a nitrile. It derives from a diphenyl ether.
IUPAC name: 2-fluoro-6-(4-methoxyphenoxy)benzonitrile
SMILES: COc1ccc(Oc2cccc(F)c2C#N)cc1
SELFIES: [C][O][C][=C][C][=C][Branch1][#C][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][#N][C][=C][Ring1][S]
InChI: InChI=1S/C14H10FNO2/c1-17-10-5-7-11(8-6-10)18-14-4-2-3-13(15)12(14)9-16/h2-8H,1H3
Topological polar surface area: 42.2
XLogP: 3.2
The molecule is a sulfonamide obtained by formal condensation of the sulfo group of 4-aminobenzenesulfonic acid with the amino group of 4-methoxy-1,2,5-thiadiazol-3-amine. It is a sulfonamide antibiotic, a member of thiadiazoles, an aromatic ether and a substituted aniline. It derives from a hydride of a 1,2,5-thiadiazole.
IUPAC name: 4-amino-N-(4-methoxy-1,2,5-thiadiazol-3-yl)benzenesulfonamide
SMILES: COc1ns[nH]c1=NS(=O)(=O)c1ccc(N)cc1
SELFIES: [C][O][C][=N][S][NH1][C][Ring1][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C9H10N4O3S2/c1-16-9-8(11-17-12-9)13-18(14,15)7-4-2-6(10)3-5-7/h2-5H,10H2,1H3,(H,11,13)
Topological polar surface area: 144.0
XLogP: 0.8
The molecule is the dianion resulting from the removal of two protons from the phosphate group of 2,5-diamino-6-(1-D-ribitylamino)pyrimidin-4(3H)-one 5'-phosphate. It is an organophosphate oxoanion, an aminopyrimidine, a pyrimidone, a N-glycosyl compound and a ribitol phosphate. It is a conjugate base of a 2,5-diamino-6-(5-phosphono)ribitylamino-4(3H)-pyrimidinone.
IUPAC name: [(2R,3S,4S)-5-[(2,5-diamino-6-oxo-1H-pyrimidin-4-yl)amino]-2,3,4-trihydroxypentyl] phosphate
SMILES: N=c1nc([O-])c(N)c(NC[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])O)[nH]1
SELFIES: [N][=C][N][=C][Branch1][C][O-1][C][Branch1][C][N][=C][Branch2][Ring1][=Branch2][N][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][NH1][Ring2][Ring1][=Branch1]
InChI: InChI=1S/C9H18N5O8P/c10-5-7(13-9(11)14-8(5)18)12-1-3(15)6(17)4(16)2-22-23(19,20)21/h3-4,6,15-17H,1-2,10H2,(H2,19,20,21)(H4,11,12,13,14,18)/p-2/t3-,4+,6-/m0/s1
Topological polar surface area: 239.0
XLogP: -4.8
The molecule is a polyunsaturated fatty acid consisting of (7E,9E,11Z,14Z,16E)-icosapentaenoic acid carrying additional (18R)-hydroxy and (5S,6S)-epoxy groups. It has a role as a human blood serum metabolite and a human xenobiotic metabolite. It is an epoxy fatty acid, an icosanoid, a long-chain fatty acid and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a 5(S),6(S)-epoxy-18(R)-hydroxy-(7E,9E,11Z,14Z,16E)-icosapentaenoate.
IUPAC name: 4-[(2S,3S)-3-[(1E,3E,5Z,8Z,10E,12R)-12-hydroxytetradeca-1,3,5,8,10-pentaenyl]oxiran-2-yl]butanoic acid
SMILES: CC[C@@H](O)/C=C/C=C\C/C=C\C=C\C=C\[C@@H]1O[C@H]1CCCC(=O)O
SELFIES: [C][C][C@@H1][Branch1][C][O][/C][=C][/C][=C][\C][/C][=C][\C][=C][\C][=C][\C@@H1][O][C@H1][Ring1][Ring1][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C20H28O4/c1-2-17(21)13-10-8-6-4-3-5-7-9-11-14-18-19(24-18)15-12-16-20(22)23/h3,5-11,13-14,17-19,21H,2,4,12,15-16H2,1H3,(H,22,23)/b5-3-,8-6-,9-7+,13-10+,14-11+/t17-,18+,19+/m1/s1
Topological polar surface area: 70.1
XLogP: 3.6
The molecule is an organooxygen compound and an organonitrogen compound. It has a role as a metabolite. It derives from a delta-amino acid.
IUPAC name: (3S,5'aS,8'aR,9'aS)-7,7,8',8'-tetramethyl-5'a-nitrospiro[1,8-dihydropyrano[2,3-g]indole-3,7'-2,3,4,5,6,8a,9,9a-octahydro-1H-cyclopenta[f]indolizin-4-ium]-2,9-dione
SMILES: CC1(C)CC(=O)c2c(ccc3c2[NH+]=C(O)[C@]32C[C@@]3([N+](=O)[O-])CN4CCC[C@H]4C[C@@H]3C2(C)C)O1
SELFIES: [C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][=C][Branch2][Ring2][O][C][=C][C][=C][Ring1][=Branch1][NH1+1][=C][Branch1][C][O][C@][Ring1][=Branch1][C][C@@][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][N][C][C][C][C@H1][Ring1][Branch1][C][C@@H1][Ring1][N][C][Ring1][#C][Branch1][C][C][C][O][Ring2][Ring1][S]
InChI: InChI=1S/C25H31N3O5/c1-22(2)11-16(29)19-17(33-22)8-7-15-20(19)26-21(30)25(15)12-24(28(31)32)13-27-9-5-6-14(27)10-18(24)23(25,3)4/h7-8,14,18H,5-6,9-13H2,1-4H3,(H,26,30)/p+1/t14-,18+,24+,25-/m0/s1
Topological polar surface area: 106.0
XLogP: 2.7
The molecule is a thienopyrimidine that is thieno[3,2-d]pyrimidine which is substituted by a (carboxymethyl)sulfanediyl group at position 4 and by a 4-(methylsulfanyl)phenyl group at position 6. It is a STK17B kinase inhibitor. It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is a thienopyrimidine, an aryl sulfide, a monocarboxylic acid and a sulfur-containing carboxylic acid.
IUPAC name: 2-[6-(4-methylsulfanylphenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid
SMILES: CSc1ccc(-c2cc3ncnc(SCC(=O)O)c3s2)cc1
SELFIES: [C][S][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=C][C][=N][C][=N][C][Branch1][Branch2][S][C][C][=Branch1][C][=O][O][=C][Ring1][O][S][Ring1][=C][C][=C][Ring2][Ring1][Ring2]
InChI: InChI=1S/C15H12N2O2S3/c1-20-10-4-2-9(3-5-10)12-6-11-14(22-12)15(17-8-16-11)21-7-13(18)19/h2-6,8H,7H2,1H3,(H,18,19)
Topological polar surface area: 142.0
XLogP: 3.9
The molecule is a trisaccharide derivative consisting of a beta-D-glucosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-3 a beta-D-glucosyl-(1->3)-2-O-acetyl-6-deoxy-alpha-L-talosyl disaccharide unit. It is a trisaccharide derivative and a glycoside.
IUPAC name: [(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-2-(5-aminopentoxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] acetate
SMILES: CC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](O)[C@H](OCCCCCN)O[C@H](CO)[C@H]2O)O[C@@H](C)[C@@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
SELFIES: [C][C][=Branch1][C][=O][O][C@H1][C@H1][Branch2][Ring1][O][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch1][Branch2][O][C][C][C][C][C][N][O][C@H1][Branch1][Ring1][C][O][C@H1][Ring1][S][O][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@H1][Ring2][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]
InChI: InChI=1S/C25H45NO16/c1-10-14(30)21(42-24-18(34)17(33)15(31)12(8-27)40-24)22(38-11(2)29)25(37-10)41-20-16(32)13(9-28)39-23(19(20)35)36-7-5-3-4-6-26/h10,12-25,27-28,30-35H,3-9,26H2,1-2H3/t10-,12+,13+,14+,15+,16+,17-,18+,19+,20-,21+,22+,23+,24-,25-/m0/s1
Topological polar surface area: 270.0
XLogP: -4.0
The molecule is a diterpene lactone isolated from the whole plants of Ajuga ciliata. It has a role as a plant metabolite. It is an acetate ester, a butenolide, a diterpene lactone, an enoate ester and a spiro-epoxide.
IUPAC name: [(1S)-2-[(1S,2R,4S,4aR,5R,8R,8aR)-4,8-diacetyloxy-4a-(acetyloxymethyl)-1,2-dimethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxirane]-1-yl]-1-(5-oxo-2H-furan-3-yl)ethyl] (E)-2-methylbut-2-enoate
SMILES: C/C=C(\C)C(=O)O[C@@H](C[C@@]1(C)[C@H](C)C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@@H]1[C@H](OC(C)=O)CC[C@]21CO1)C1=CC(=O)OC1
SELFIES: [C][/C][=C][Branch1][C][\C][C][=Branch1][C][=O][O][C@@H1][Branch2][Branch1][Ring1][C][C@@][Branch1][C][C][C@H1][Branch1][C][C][C][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@][Branch1][Branch2][C][O][C][Branch1][C][C][=O][C@@H1][Ring1][P][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][C][C@][Ring1][#C][C][O][Ring1][Ring1][C][=C][C][=Branch1][C][=O][O][C][Ring1][=Branch1]
InChI: InChI=1S/C31H42O11/c1-8-17(2)28(36)42-24(22-12-26(35)37-14-22)13-29(7)18(3)11-25(41-21(6)34)31(16-38-19(4)32)27(29)23(40-20(5)33)9-10-30(31)15-39-30/h8,12,18,23-25,27H,9-11,13-16H2,1-7H3/b17-8+/t18-,23-,24+,25+,27-,29+,30+,31-/m1/s1
Topological polar surface area: 144.0
XLogP: 2.8
The molecule is an inositol phosphodihydroceramide(1-) in which the N-acyl group is specified as myristoyl; major species at pH 7.3. It derives from a N-tetradecanoylsphinganine.
IUPAC name: [(2S,3R)-3-hydroxy-2-(tetradecanoylamino)octadecyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate
SMILES: CCCCCCCCCCCCCCC[C@@H](O)[C@H](COP(=O)(O)OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O)N=C([O-])CCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][S][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][N][=C][Branch1][C][O-1][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C38H76NO11P/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-31(40)30(39-32(41)28-26-24-22-20-17-14-12-10-8-6-4-2)29-49-51(47,48)50-38-36(45)34(43)33(42)35(44)37(38)46/h30-31,33-38,40,42-46H,3-29H2,1-2H3,(H,39,41)(H,47,48)/p-1/t30-,31+,33?,34-,35+,36+,37+,38?/m0/s1
Topological polar surface area: 209.0
XLogP: 8.4
The molecule is an N-acyl-sn-glycero-3-phosphoethanolamine(1-) in which the N-acyl group is specified as icosanoyl; major species at pH 7.3. It is a conjugate base of a N-icosanoyl-sn-glycero-3-phosphoethanolamine.
IUPAC name: [(2R)-2,3-dihydroxypropyl] 2-(icosanoylamino)ethyl phosphate
SMILES: CCCCCCCCCCCCCCCCCCCC([O-])=NCCOP(=O)(O)OC[C@H](O)CO
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O-1][=N][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][Branch1][C][O][C][O]
InChI: InChI=1S/C25H52NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)26-20-21-32-34(30,31)33-23-24(28)22-27/h24,27-28H,2-23H2,1H3,(H,26,29)(H,30,31)/p-1/t24-/m1/s1
Topological polar surface area: 128.0
XLogP: 6.4
The molecule is a diisocyanate in which the two isocyanate groups are linked by an isophorone substituent. It derives from an isophorone.
IUPAC name: 5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane
SMILES: CC1(C)CC(N=C=O)CC(C)(CN=C=O)C1
SELFIES: [C][C][Branch1][C][C][C][C][Branch1][Ring2][N][=C][=O][C][C][Branch1][C][C][Branch1][Branch1][C][N][=C][=O][C][Ring1][#C]
InChI: InChI=1S/C12H18N2O2/c1-11(2)4-10(14-9-16)5-12(3,6-11)7-13-8-15/h10H,4-7H2,1-3H3
Topological polar surface area: 58.9
XLogP: 4.5
The molecule is a polycyclic heteroarene that is anthracene in which one of the central CH groups is replaced by a nitrogen atom. It has a role as a genotoxin. It is a mancude organic heterotricyclic parent, a polycyclic heteroarene and a member of acridines.
IUPAC name: acridine
SMILES: c1ccc2nc3ccccc3cc2c1
SELFIES: [C][=C][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][C][Ring1][#Branch2][=C][Ring1][=C]
InChI: InChI=1S/C13H9N/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-9H
Topological polar surface area: 12.9
XLogP: 3.4
The molecule is an N-acyl-L-aspartic acid in which the acyl group is specified as indole-3-acetyl. It has a role as a plant metabolite. It is an indole-L-aspartic acid conjugate, an indoleacetic acid amide conjugate and a N-acyl-L-aspartic acid. It derives from an indole-3-acetic acid. It is a conjugate acid of a N-(indole-3-acetyl)-L-aspartate(2-).
IUPAC name: (2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]butanedioic acid
SMILES: O=C(O)C[C@H](N=C(O)Cc1c[nH]c2ccccc12)C(=O)O
SELFIES: [O][=C][Branch1][C][O][C][C@H1][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/C14H14N2O5/c17-12(16-11(14(20)21)6-13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21)/t11-/m0/s1
Topological polar surface area: 120.0
XLogP: 0.3
The molecule is a peroxol (hydroperoxide) that is the 1-hydroperoxy derivative of p-menthane. It has a role as a hapten and an allergen. It derives from a hydride of a p-menthane.
IUPAC name: 1-hydroperoxy-1-methyl-4-propan-2-ylcyclohexane
SMILES: CC(C)C1CCC(C)(OO)CC1
SELFIES: [C][C][Branch1][C][C][C][C][C][C][Branch1][C][C][Branch1][Ring1][O][O][C][C][Ring1][=Branch2]
InChI: InChI=1S/C10H20O2/c1-8(2)9-4-6-10(3,12-11)7-5-9/h8-9,11H,4-7H2,1-3H3
Topological polar surface area: 29.5
XLogP: 2.6
The molecule is a 1-alkyl-2-acetyl-3-acyl-sn-glycerol in which the alkyl and acyl groups are specified as palmityl and lauroyl. It is a 1-alkyl-2-acetyl-3-acyl-sn-glycerol and a dodecanoate ester. It derives from a 1-O-palmityl-2-acetyl-sn-glycerol and a hexadecanoic acid.
IUPAC name: [(2R)-2-acetyloxy-3-hexadecoxypropyl] dodecanoate
SMILES: CCCCCCCCCCCCCCCCOC[C@H](COC(=O)CCCCCCCCCCC)OC(C)=O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][C][C@H1][Branch2][Ring1][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][O][C][Branch1][C][C][=O]
InChI: InChI=1S/C33H64O5/c1-4-6-8-10-12-14-15-16-17-18-20-22-24-26-28-36-29-32(38-31(3)34)30-37-33(35)27-25-23-21-19-13-11-9-7-5-2/h32H,4-30H2,1-3H3/t32-/m1/s1
Topological polar surface area: 61.8
XLogP: 12.8
The molecule is a bromo fatty acid that is hexadecanoic (palmitic) acid carrying a single bromo substituent at position 2. It has a role as a fatty acid oxidation inhibitor. It is a bromo fatty acid, a straight-chain fatty acid, a long-chain fatty acid and a 2-bromocarboxylic acid. It derives from a hexadecanoic acid.
IUPAC name: 2-bromohexadecanoic acid
SMILES: CCCCCCCCCCCCCCC(Br)C(=O)O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][Br][C][=Branch1][C][=O][O]
InChI: InChI=1S/C16H31BrO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(17)16(18)19/h15H,2-14H2,1H3,(H,18,19)
Topological polar surface area: 37.3
XLogP: 7.8