introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a hexitol derivative that is D-mannitol in which the hydroxy group at position 1 is replaced by the alpha-amino group of L-glutamine. It is produced in crown gall tumours induced in a wide range of dicotyledenous plants by Agrobacterium tumefaciens. It has a role as a plant metabolite. It is a hexitol derivative, a dicarboxylic acid monoamide, a secondary amino compound, an amino acid opine, a non-proteinogenic L-alpha-amino acid and a L-glutamine derivative. It derives from a D-mannitol.
IUPAC name: (2S)-5-amino-5-oxo-2-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoic acid
SMILES: N=C(O)CC[C@H](NC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O
SELFIES: [N][=C][Branch1][C][O][C][C][C@H1][Branch2][Ring1][Branch1][N][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C11H22N2O8/c12-8(17)2-1-5(11(20)21)13-3-6(15)9(18)10(19)7(16)4-14/h5-7,9-10,13-16,18-19H,1-4H2,(H2,12,17)(H,20,21)/t5-,6+,7+,9+,10+/m0/s1
Topological polar surface area: 194.0
XLogP: -6.8
The molecule is a L-histidine derivative that is L-histidine substituted by a methyl group at position 3 on the imidazole ring. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a L-histidine derivative and a non-proteinogenic L-alpha-amino acid. It is a tautomer of a N(pros)-methyl-L-histidine zwitterion.
IUPAC name: (2S)-2-amino-3-(3-methylimidazol-4-yl)propanoic acid
SMILES: Cn1cncc1C[C@H](N)C(=O)O
SELFIES: [C][N][C][=N][C][=C][Ring1][Branch1][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C7H11N3O2/c1-10-4-9-3-5(10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1
Topological polar surface area: 81.1
XLogP: -3.3
The molecule is a purine ribonucleoside 5'-monophosphate that is AMP substituted at C-2 by a methylthio group and at N-6 by a dimethylallyl group. It is a purine ribonucleoside 5'-monophosphate and an aryl sulfide. It derives from an adenosine 5'-monophosphate.
IUPAC name: [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-methylbut-2-enylamino)-2-methylsulfanylpurin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate
SMILES: CSc1nc(NCC=C(C)C)c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
SELFIES: [C][S][C][=N][C][Branch1][=Branch2][N][C][C][=C][Branch1][C][C][C][=C][N][=C][N][Branch2][Ring1][Branch2][C@@H1][O][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C@H1][Ring1][N][O][C][Ring2][Ring1][C][=N][Ring2][Ring1][N]
InChI: InChI=1S/C16H24N5O7PS/c1-8(2)4-5-17-13-10-14(20-16(19-13)30-3)21(7-18-10)15-12(23)11(22)9(28-15)6-27-29(24,25)26/h4,7,9,11-12,15,22-23H,5-6H2,1-3H3,(H,17,19,20)(H2,24,25,26)/t9-,11-,12-,15-/m1/s1
Topological polar surface area: 197.0
XLogP: -0.5
The molecule is a flavonoid oxonion resulting from the deprotonation of the hydroxy group at position 7 of the flavone moiety of afzelin (kaempferol 3-O-alpha-L-rhamnoside). The major species at pH 7.3. It is a conjugate base of an afzelin.
IUPAC name: 7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-5-olate
SMILES: C[C@@H]1O[C@@H](Oc2c(-c3ccc([O-])cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Ring2][Branch1][O][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][O-1][C][=C][Ring1][#Branch1][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][Ring2][Ring1][Ring1][=O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][=N][O]
InChI: InChI=1S/C21H20O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-18,21-25,27-28H,1H3/p-1/t8-,15-,17+,18+,21-/m0/s1
Topological polar surface area: 169.0
XLogP: 1.3
The molecule is an organic tricyclic compound. It has a role as an antidepressant. It derives from a hydride of a dibenzo[a,d][7]annulene.
IUPAC name: N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propan-1-amine
SMILES: CNCCCC1c2ccccc2C=Cc2ccccc21
SELFIES: [C][N][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C]
InChI: InChI=1S/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-10,12-13,19-20H,6,11,14H2,1H3
Topological polar surface area: 12.0
XLogP: 4.4
The molecule is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (10Z,13Z,16Z,19Z,22Z)-octacosapentaenoyl-CoA; major species at pH 7.3. It is a polyunsaturated fatty acyl-CoA(4-) and an ultra-long-chain fatty acyl-CoA(4-). It is a conjugate base of a (10Z,13Z,16Z,19Z,22Z)-octacosapentaenoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-[[3-[2-[(10Z,13Z,16Z,19Z,22Z)-octacosa-10,13,16,19,22-pentaenoyl]sulfanylethylamino]-3-oxopropyl]amino]-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC(=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][C][C][C][C][C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O-1][C][C][N][=C][Branch1][C][O-1][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-1][O-1]
InChI: InChI=1S/C49H80N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-40(58)77-33-32-51-39(57)30-31-52-47(61)44(60)49(2,3)35-70-76(67,68)73-75(65,66)69-34-38-43(72-74(62,63)64)42(59)48(71-38)56-37-55-41-45(50)53-36-54-46(41)56/h8-9,11-12,14-15,17-18,20-21,36-38,42-44,48,59-60H,4-7,10,13,16,19,22-35H2,1-3H3,(H,51,57)(H,52,61)(H,65,66)(H,67,68)(H2,50,53,54)(H2,62,63,64)/p-4/b9-8-,12-11-,15-14-,18-17-,21-20-/t38-,42-,43-,44+,48-/m1/s1
Topological polar surface area: 400.0
XLogP: 4.2
The molecule is a member of pyridines. It derives from a nicotinic acid. It is a conjugate acid of a 2,6-dihydroxynicotinate.
IUPAC name: 2-hydroxy-6-oxo-1H-pyridine-3-carboxylic acid
SMILES: O=C(O)c1ccc(O)nc1O
SELFIES: [O][=C][Branch1][C][O][C][=C][C][=C][Branch1][C][O][N][=C][Ring1][#Branch1][O]
InChI: InChI=1S/C6H5NO4/c8-4-2-1-3(6(10)11)5(9)7-4/h1-2H,(H,10,11)(H2,7,8,9)
Topological polar surface area: 86.6
XLogP: -0.1
The molecule is an organic sodium salt resulting from the formal condensation of indigo carmine (acid form) with two equivalents of sodium hydroxide. It is an indicator at pH 11.5-14, changing from blue to yellow. It has a role as a food colouring, a histological dye and a two-colour indicator. It contains an indigo carmine(2-).
IUPAC name: disodium;2-(3-hydroxy-5-sulfonato-1H-indol-2-yl)-3-oxoindole-5-sulfonate
SMILES: O=C1C(c2[nH]c3ccc(S(=O)(=O)[O-])cc3c2[O-])=Nc2ccc(S(=O)(=O)O)cc21.[Na+].[Na+]
SELFIES: [O][=C][C][Branch2][Ring1][=Branch2][C][NH1][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2][C][=Ring1][=N][O-1][=N][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Ring1][#Branch2][Ring2][Ring1][O].[Na+1].[Na+1]
InChI: InChI=1S/C16H10N2O8S2.2Na/c19-15-9-5-7(27(21,22)23)1-3-11(9)17-13(15)14-16(20)10-6-8(28(24,25)26)2-4-12(10)18-14;;/h1-6,17,19H,(H,21,22,23)(H,24,25,26);;/q;2*+1/p-2
Topological polar surface area: 197.0
The molecule is an oxime anion that is the major structure of isonocardicin A at pH 7.3. It is a dicarboxylic acid dianion and an oxime anion. It is a conjugate base of an isonocardicin A(1-).
IUPAC name: (2S)-2-azaniumyl-4-[4-[(Z)-C-[[(3S)-1-[(R)-carboxylato-(4-hydroxyphenyl)methyl]-2-oxoazetidin-3-yl]carbamoyl]-N-oxidocarbonimidoyl]phenoxy]butanoate
SMILES: N[C@@H](CCOc1ccc(/C(=N/O)C([O-])=N[C@H]2CN([C@@H](C(=O)O)c3ccc([O-])cc3)C2=O)cc1)C(=O)O
SELFIES: [N][C@@H1][Branch2][Branch1][#Branch1][C][C][O][C][=C][C][=C][Branch2][Ring2][Branch2][/C][=Branch1][Ring1][=N][/O][C][Branch1][C][O-1][=N][C@H1][C][N][Branch2][Ring1][Ring2][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][C][O-1][C][=C][Ring1][#Branch1][C][Ring1][#C][=O][C][=C][Ring2][Ring1][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C23H24N4O9/c24-16(22(31)32)9-10-36-15-7-3-12(4-8-15)18(26-35)20(29)25-17-11-27(21(17)30)19(23(33)34)13-1-5-14(28)6-2-13/h1-8,16-17,19,28,35H,9-11,24H2,(H,25,29)(H,31,32)(H,33,34)/p-2/b26-18-/t16-,17-,19+/m0/s1
Topological polar surface area: 222.0
XLogP: -0.4
The molecule is a trimethylbenzoate in which the three methyl substituents are located at positions 2, 4 and 6. It derives from a benzoate. It is a conjugate base of a 2,4,6-trimethylbenzoic acid.
IUPAC name: 2,4,6-trimethylbenzoate
SMILES: Cc1cc(C)c(C(=O)[O-])c(C)c1
SELFIES: [C][C][=C][C][Branch1][C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][=C][Ring1][O]
InChI: InChI=1S/C10H12O2/c1-6-4-7(2)9(10(11)12)8(3)5-6/h4-5H,1-3H3,(H,11,12)/p-1
Topological polar surface area: 40.1
XLogP: 3.2
The molecule is a member of the class of resorcinols carrying an additional 2-phenylethyl substituent at position 5. It has a role as an EC 1.14.18.1 (tyrosinase) inhibitor and a plant metabolite. It is a member of resorcinols and a diphenylethane.
IUPAC name: 5-(2-phenylethyl)benzene-1,3-diol
SMILES: Oc1cc(O)cc(CCc2ccccc2)c1
SELFIES: [O][C][=C][C][Branch1][C][O][=C][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][#C]
InChI: InChI=1S/C14H14O2/c15-13-8-12(9-14(16)10-13)7-6-11-4-2-1-3-5-11/h1-5,8-10,15-16H,6-7H2
Topological polar surface area: 40.5
XLogP: 3.4
The molecule is a monohydroxyacetophenone that is acetophenone in which one of the hydrogens ortho to the acetyl group has been replaced by a hydroxy group. It has a role as a flavouring agent. It is a monohydroxyacetophenone and a member of phenols.
IUPAC name: 1-(2-hydroxyphenyl)ethanone
SMILES: CC(=O)c1ccccc1O
SELFIES: [C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O]
InChI: InChI=1S/C8H8O2/c1-6(9)7-4-2-3-5-8(7)10/h2-5,10H,1H3
Topological polar surface area: 37.3
XLogP: 1.9
The molecule is a monoterpenoid that is oct-7-en-2-ol substituted by a methyl group at position 2 and a methylidene group at position 6 respectively. It has a role as a plant metabolite and a fragrance. It is a monoterpenoid and a tertiary alcohol.
IUPAC name: 2-methyl-6-methylideneoct-7-en-2-ol
SMILES: C=CC(=C)CCCC(C)(C)O
SELFIES: [C][=C][C][=Branch1][C][=C][C][C][C][C][Branch1][C][C][Branch1][C][C][O]
InChI: InChI=1S/C10H18O/c1-5-9(2)7-6-8-10(3,4)11/h5,11H,1-2,6-8H2,3-4H3
Topological polar surface area: 20.2
XLogP: 3.0
The molecule is a biflavonoid that is a dimer resulting from the coupling of 7,4'-dimethoxy-5-hydroxy-6-methylflavone and 5,7,4'-trihydroxyflavone resulting in a bond between C-3' of the methoxyphenyl ring and C-8 of the chromene ring respectively. Isolated from Cephalotaxus wilsoniana, it exhibits cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a biflavonoid, a biaryl, a hydroxyflavone and a methoxyflavone.
IUPAC name: 5,7-dihydroxy-8-[5-(5-hydroxy-7-methoxy-6-methyl-4-oxochromen-2-yl)-2-methoxyphenyl]-2-(4-hydroxyphenyl)chromen-4-one
SMILES: COc1ccc(-c2cc(=O)c3c(O)c(C)c(OC)cc3o2)cc1-c1c(O)cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc12
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring1][N][C][=C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][Branch1][C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][O][Ring1][#C][C][=C][Ring2][Ring1][Branch1][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][C][=Branch1][C][=O][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][Ring2][Ring1][Ring2][=Ring1][=C]
InChI: InChI=1S/C33H24O10/c1-15-25(41-3)14-28-31(32(15)39)23(38)13-27(42-28)17-6-9-24(40-2)19(10-17)29-20(35)11-21(36)30-22(37)12-26(43-33(29)30)16-4-7-18(34)8-5-16/h4-14,34-36,39H,1-3H3
Topological polar surface area: 152.0
XLogP: 6.1
The molecule is an inositol having myo- configuration substituted at position 5 by a phosphate group. It derives from a myo-inositol. It is a conjugate acid of a 1D-myo-inositol 5-phosphate(2-).
IUPAC name: [(2S,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] dihydrogen phosphate
SMILES: O=P(O)(O)OC1[C@@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O
SELFIES: [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]
InChI: InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/t1?,2-,3+,4+,5-,6?
Topological polar surface area: 168.0
XLogP: -4.8
The molecule is a beta-hydroxy ketone that is butan-2-one substituted by a hydroxy group at position 4. It is a beta-hydroxy ketone and a methyl ketone. It derives from a butan-2-one.
IUPAC name: 4-hydroxybutan-2-one
SMILES: CC(=O)CCO
SELFIES: [C][C][=Branch1][C][=O][C][C][O]
InChI: InChI=1S/C4H8O2/c1-4(6)2-3-5/h5H,2-3H2,1H3
Topological polar surface area: 37.3
XLogP: -0.8
The molecule is an alpha-amino acid ester that is the ethyl ester of N-{(2S)-1-[(2S,3aS,7aS)-2-carboxyoctahydro-1H-indol-1-yl]-1-oxopropan-2-yl}-L-norvaline It has a role as an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor and an antihypertensive agent. It is an alpha-amino acid ester, a dicarboxylic acid monoester, an organic heterobicyclic compound and an ethyl ester. It is a conjugate acid of a perindopril(1-).
IUPAC name: (2S,3aS,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxopentan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILES: CCC[C@H](N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21)C(=O)OCC
SELFIES: [C][C][C][C@H1][Branch2][Ring1][=C][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][Ring1][N][C][=Branch1][C][=O][O][C][C]
InChI: InChI=1S/C19H32N2O5/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24/h12-16,20H,4-11H2,1-3H3,(H,23,24)/t12-,13-,14-,15-,16-/m0/s1
Topological polar surface area: 95.9
XLogP: 0.9
The molecule is a leukotriene that is (7E,9E,11Z,14Z)-icosa-7,9,11,14-tetraenoic acid substituted by a hydroxy group at position 5 (5S) and an N-acetyl-L-cystein-S-yl group at position 6 (6R); it is a major bilary metabolite of cysteinyl leukotrienes. It has a role as a human urinary metabolite. It derives from a leukotriene E4.
IUPAC name: (5S,6R,7E,9E,11Z,14Z)-6-(2-acetamido-2-carboxyethyl)sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid
SMILES: CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SCC(N=C(C)O)C(=O)O)[C@@H](O)CCCC(=O)O
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][=C][\C][=C][\C@@H1][Branch1][P][S][C][C][Branch1][#Branch1][N][=C][Branch1][C][C][O][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C25H39NO6S/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-23(22(28)16-15-18-24(29)30)33-19-21(25(31)32)26-20(2)27/h7-8,10-14,17,21-23,28H,3-6,9,15-16,18-19H2,1-2H3,(H,26,27)(H,29,30)(H,31,32)/b8-7-,11-10-,13-12+,17-14+/t21?,22-,23+/m0/s1
Topological polar surface area: 149.0
XLogP: 4.6
The molecule is a glycosyloxyflavone that is gossypetin attached to a beta-D-glucopyranosyl residue at position 8 via a glycosidic linkage. It has a role as a neuroprotective agent and a plant metabolite. It is a 7-hydroxyflavonol, a pentahydroxyflavone, a glycosyloxyflavone and a monosaccharide derivative. It derives from a gossypetin.
IUPAC name: 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
SMILES: O=c1c(O)c(-c2ccc(O)c(O)c2)oc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12
SELFIES: [O][=C][C][Branch1][C][O][=C][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][C][=C][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][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring2][Ring1][P][Ring2][Ring1][Ring2]
InChI: InChI=1S/C21H20O13/c22-5-11-13(27)15(29)17(31)21(32-11)34-19-10(26)4-9(25)12-14(28)16(30)18(33-20(12)19)6-1-2-7(23)8(24)3-6/h1-4,11,13,15,17,21-27,29-31H,5H2/t11-,13-,15+,17-,21+/m1/s1
Topological polar surface area: 227.0
XLogP: 0.0
The molecule is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 19 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.
IUPAC name: N-[(2S,3S,4R)-3,4-dihydroxy-15-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]-2-hydroxynonadecanamide
SMILES: CCCCCCCCCCCCCCCCCC(O)C(O)=N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[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][Branch1][C][O][C][Branch1][C][O][=N][C@@H1][Branch2][Ring1][=Branch1][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][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/C42H83NO10/c1-4-5-6-7-8-9-10-11-12-13-14-15-20-23-26-29-35(46)41(51)43-33(31-52-42-40(50)39(49)38(48)36(30-44)53-42)37(47)34(45)28-25-22-19-17-16-18-21-24-27-32(2)3/h32-40,42,44-50H,4-31H2,1-3H3,(H,43,51)/t33-,34+,35?,36+,37-,38+,39-,40+,42+/m0/s1
Topological polar surface area: 189.0
XLogP: 10.7
The molecule is a cytochalasan alkaloid found in Chaetomium globosum. It has a role as a Chaetomium metabolite. It is a cytochalasan alkaloid, a member of indoles and a macrocycle.
IUPAC name: (1R,3Z,5S,6R,7E,9S,11E,13R,14S,16S,17R,18S)-5,6,14-trihydroxy-18-(1H-indol-3-ylmethyl)-7,9,16-trimethyl-15-methylidene-19-azatricyclo[11.7.0.01,17]icosa-3,7,11-triene-2,20-dione
SMILES: C=C1[C@@H](C)[C@H]2[C@H](Cc3c[nH]c4ccccc34)N=C(O)[C@]23C(=O)/C=C\[C@H](O)[C@H](O)/C(C)=C/[C@@H](C)C/C=C/[C@H]3[C@@H]1O
SELFIES: [C][=C][C@@H1][Branch1][C][C][C@H1][C@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][=C][Branch1][C][O][C@][Ring1][S][C][=Branch1][C][=O][/C][=C][\C@H1][Branch1][C][O][C@H1][Branch1][C][O][/C][Branch1][C][C][=C][/C@@H1][Branch1][C][C][C][/C][=C][/C@H1][Ring2][Ring1][C][C@@H1][Ring2][Ring2][Branch1][O]
InChI: InChI=1S/C32H38N2O5/c1-17-8-7-10-23-30(38)20(4)19(3)28-25(15-21-16-33-24-11-6-5-9-22(21)24)34-31(39)32(23,28)27(36)13-12-26(35)29(37)18(2)14-17/h5-7,9-14,16-17,19,23,25-26,28-30,33,35,37-38H,4,8,15H2,1-3H3,(H,34,39)/b10-7+,13-12-,18-14+/t17-,19+,23-,25-,26-,28-,29+,30+,32+/m0/s1
Topological polar surface area: 123.0
XLogP: 2.6
The molecule is a member of the class of benzyl alcohols that is benzyl alcohol in which the hydrogens at positions 3 and 4 of the phenyl group are substituted by methoxy groups. It has a role as a fungal metabolite. It is a member of benzyl alcohols, a primary alcohol and a dimethoxybenzene.
IUPAC name: (3,4-dimethoxyphenyl)methanol
SMILES: COc1ccc(CO)cc1OC
SELFIES: [C][O][C][=C][C][=C][Branch1][Ring1][C][O][C][=C][Ring1][Branch2][O][C]
InChI: InChI=1S/C9H12O3/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-5,10H,6H2,1-2H3
Topological polar surface area: 38.7
XLogP: 0.6
The molecule is an enone that is cyclohexa-2,5-dien-1-one substituted by hydroxy groups at positions 3 and 5 and geminal methyl groups at position 4. It has a role as a metabolite. It is an enol and an enone. It derives from a phloroglucinol.
IUPAC name: 3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one
SMILES: CC1(C)C(=O)C=C(O)C=C1O
SELFIES: [C][C][Branch1][C][C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Ring1][=Branch2][O]
InChI: InChI=1S/C8H10O3/c1-8(2)6(10)3-5(9)4-7(8)11/h3-4,9-10H,1-2H3
Topological polar surface area: 57.5
XLogP: 0.7
The molecule is a methoxyisoflavan that is (R)-isoflavan substituted by a methoxy group at position 4' and hydroxy groups at positions 7 and 2' respectively. It has a role as a plant metabolite. It is a member of hydroxyisoflavans and a methoxyisoflavan. It derives from a hydride of a (R)-isoflavan.
IUPAC name: (3R)-3-(2-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-chromen-7-ol
SMILES: COc1ccc([C@@H]2COc3cc(O)ccc3C2)c(O)c1
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring1][C][C@@H1][C][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][C][Ring1][O][C][Branch1][C][O][=C][Ring2][Ring1][C]
InChI: InChI=1S/C16H16O4/c1-19-13-4-5-14(15(18)8-13)11-6-10-2-3-12(17)7-16(10)20-9-11/h2-5,7-8,11,17-18H,6,9H2,1H3/t11-/m0/s1
Topological polar surface area: 58.9
XLogP: 2.9
The molecule is an epoxide obtained by formal epoxidation of the double bond in the cyclohexene moiety of queuine. It is an epoxide and a pyrrolopyrimidine. It derives from a queuine. It is a conjugate base of an epoxyqueuine(1+).
IUPAC name: 2-amino-5-[[[(1R,2R,3R,4R,5S)-3,4-dihydroxy-6-oxabicyclo[3.1.0]hexan-2-yl]amino]methyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
SMILES: N=c1nc(O)c2c(CN[C@@H]3[C@@H](O)[C@@H](O)[C@@H]4O[C@H]34)c[nH]c2[nH]1
SELFIES: [N][=C][N][=C][Branch1][C][O][C][C][Branch2][Ring1][Ring1][C][N][C@@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][O][C@H1][Ring1][Branch2][Ring1][Ring1][=C][NH1][C][=Ring1][#C][NH1][Ring2][Ring1][Ring2]
InChI: InChI=1S/C12H15N5O4/c13-12-16-10-4(11(20)17-12)3(2-15-10)1-14-5-6(18)7(19)9-8(5)21-9/h2,5-9,14,18-19H,1H2,(H4,13,15,16,17,20)/t5-,6-,7-,8-,9+/m1/s1
Topological polar surface area: 148.0
XLogP: -3.0
The molecule is a member of the class of mastopyrans that is a 14-amino acid polypeptide comprising isoleucyl, asparaginyl, leucyl, lysyl, alanyl, isoleucyl, alanyl, alanyl, leucyl, alanyl, lysyl, lysyl, leucyl, and leucinamide residues coupled in sequence. It is the major active component of the venom of the hornet Vespa mandarinia and causes degranulation of mast cells. It exhibits antimicrobial activity against both Gram-positive and -negative bacteria as well as haemolytic activity on chicken, human and sheep erythrocytes. It has a role as an antibacterial agent. It is a member of mastoparans and a peptidyl amide.
IUPAC name: (2S)-N-[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]butanediamide
SMILES: CC[C@H](C)[C@H](N)C(O)=N[C@@H](CC(=N)O)C(O)=N[C@@H](CC(C)C)C(O)=N[C@@H](CCCCN)C(O)=N[C@@H](C)C(O)=N[C@H](C(O)=N[C@@H](C)C(O)=N[C@@H](C)C(O)=N[C@@H](CC(C)C)C(O)=N[C@@H](C)C(O)=N[C@@H](CCCCN)C(O)=N[C@@H](CCCCN)C(O)=N[C@@H](CC(C)C)C(O)=N[C@@H](CC(C)C)C(=N)O)[C@@H](C)CC
SELFIES: [C][C][C@H1][Branch1][C][C][C@H1][Branch1][C][N][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=N][O][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][=Branch1][C][C][C][C][N][C][Branch1][C][O][=N][C@@H1][Branch1][C][C][C][Branch1][C][O][=N][C@H1][Branch2][Branch2][Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][=Branch1][C][C][C][C][N][C][Branch1][C][O][=N][C@@H1][Branch1][=Branch1][C][C][C][C][N][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=N][O][C@@H1][Branch1][C][C][C][C]
InChI: InChI=1S/C70H131N19O15/c1-17-40(11)55(75)69(103)88-53(35-54(74)90)68(102)87-51(33-38(7)8)66(100)83-46(25-19-22-28-71)62(96)78-45(16)61(95)89-56(41(12)18-2)70(104)80-42(13)58(92)77-43(14)60(94)85-50(32-37(5)6)65(99)79-44(15)59(93)81-47(26-20-23-29-72)63(97)82-48(27-21-24-30-73)64(98)86-52(34-39(9)10)67(101)84-49(57(76)91)31-36(3)4/h36-53,55-56H,17-35,71-73,75H2,1-16H3,(H2,74,90)(H2,76,91)(H,77,92)(H,78,96)(H,79,99)(H,80,104)(H,81,93)(H,82,97)(H,83,100)(H,84,101)(H,85,94)(H,86,98)(H,87,102)(H,88,103)(H,89,95)/t40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,55-,56-/m0/s1
Topological polar surface area: 569.0
XLogP: 1.0