introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an organic cation that is the pentacation of kanamycin B, obtained by protonation of the primary amino groups. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a kanamycin B.
IUPAC name: [(1S,2R,3S,4S,5R)-5-azaniumyl-2-[(2R,3R,4R,5S,6R)-3-azaniumyl-6-(azaniumylmethyl)-4,5-dihydroxyoxan-2-yl]oxy-4-[(2S,3R,4S,5S,6R)-4-azaniumyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]azanium
SMILES: [NH3+]C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]([NH3+])C[C@@H]2[NH3+])[C@H]([NH3+])[C@@H](O)[C@@H]1O
SELFIES: [NH3+1][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][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][NH3+1][C@H1][Ring1][#Branch2][O][C@H1][Branch1][C][NH3+1][C][C@@H1][Ring2][Ring1][Ring2][NH3+1][C@H1][Branch1][C][NH3+1][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][=C][O]
InChI: InChI=1S/C18H37N5O10/c19-2-6-11(26)12(27)9(23)17(30-6)32-15-4(20)1-5(21)16(14(15)29)33-18-13(28)8(22)10(25)7(3-24)31-18/h4-18,24-29H,1-3,19-23H2/p+5/t4-,5+,6+,7+,8-,9+,10+,11+,12+,13+,14-,15+,16-,17+,18+/m0/s1
Topological polar surface area: 297.0
XLogP: -7.2
The molecule is an organic cation that is the conjugate acid of 1-[1-(1-benzothiophen-2-yl)cyclohexyl]piperidine, arising from protonation of the tertiary amino function. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a 1-[1-(1-benzothiophen-2-yl)cyclohexyl]piperidine.
IUPAC name: 1-[1-(1-benzothiophen-2-yl)cyclohexyl]piperidin-1-ium
SMILES: c1ccc2sc(C3([NH+]4CCCCC4)CCCCC3)cc2c1
SELFIES: [C][=C][C][=C][S][C][Branch2][Ring1][Ring1][C][Branch1][=Branch2][NH1+1][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][Ring1][N][=C][C][Ring1][P][=C][Ring2][Ring1][Branch1]
InChI: InChI=1S/C19H25NS/c1-5-11-19(12-6-1,20-13-7-2-8-14-20)18-15-16-9-3-4-10-17(16)21-18/h3-4,9-10,15H,1-2,5-8,11-14H2/p+1
Topological polar surface area: 32.7
XLogP: 5.3
The molecule is an amino trisaccharide that consists of a galactose residue attached by a beta-(1->3)-linkage to an N-acetylglucosamine residue, that is in turn attached to a second galactose by a beta-(1->6)-linkage. It is an amino trisaccharide and a glucosamine oligosaccharide.
IUPAC name: N-[(2R,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-[[(2R,3R,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1[C@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)O[C@H](CO)[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][=N][C@H1][C@H1][Branch2][Ring1][Branch1][O][C][C@H1][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][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][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/C20H35NO16/c1-5(24)21-9-17(37-20-16(31)14(29)10(25)6(2-22)36-20)12(27)7(3-23)35-19(9)33-4-8-11(26)13(28)15(30)18(32)34-8/h6-20,22-23,25-32H,2-4H2,1H3,(H,21,24)/t6-,7-,8-,9-,10+,11+,12-,13+,14+,15-,16-,17-,18-,19-,20+/m1/s1
Topological polar surface area: 278.0
XLogP: -6.3
The molecule is a phytoceramide compound having a tetracosanoyl group attached to the nitrogen atom. It has a role as a Saccharomyces cerevisiae metabolite. It is a N-(very-long-chain fatty acyl)-sphingoid base and a N-acylphytosphingosine.
IUPAC name: N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]tetracosanamide
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
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][Branch1][C][O][=N][C@@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C42H85NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-41(46)43-39(38-44)42(47)40(45)36-34-32-30-28-26-16-14-12-10-8-6-4-2/h39-40,42,44-45,47H,3-38H2,1-2H3,(H,43,46)/t39-,40+,42-/m0/s1
Topological polar surface area: 89.8
XLogP: 16.6
The molecule is a hydrate that is the tetrahydrate form of cadmium nitrate. It has a role as a carcinogenic agent, a genotoxin and a hepatotoxic agent. It is a hydrate, a cadmium salt and an inorganic nitrate salt. It contains a cadmium nitrate.
IUPAC name: cadmium(2+);dinitrate;tetrahydrate
SMILES: O.O.O.O.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Cd+2]
SELFIES: [O].[O].[O].[O].[O][=N+1][Branch1][C][O-1][O-1].[O][=N+1][Branch1][C][O-1][O-1].[Cd+2]
InChI: InChI=1S/Cd.2NO3.4H2O/c;2*2-1(3)4;;;;/h;;;4*1H2/q+2;2*-1;;;;
Topological polar surface area: 130.0
The molecule is an acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of 3-oxohexadecanedioic acid. It derives from a hexadecanedioic acid. It is a conjugate acid of a 3-oxohexadecanedioyl-CoA(5-).
IUPAC name: 16-[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]ethylsulfanyl]-14,16-dioxohexadecanoic acid
SMILES: CC(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)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CC(=O)CCCCCCCCCCCCC(=O)O
SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][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][C@@H1][Branch1][C][O][C][Branch1][C][O][=N][C][C][C][Branch1][C][O][=N][C][C][S][C][=Branch1][C][=O][C][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C37H62N7O20P3S/c1-37(2,32(51)35(52)40-16-15-26(46)39-17-18-68-28(49)19-24(45)13-11-9-7-5-3-4-6-8-10-12-14-27(47)48)21-61-67(58,59)64-66(56,57)60-20-25-31(63-65(53,54)55)30(50)36(62-25)44-23-43-29-33(38)41-22-42-34(29)44/h22-23,25,30-32,36,50-51H,3-21H2,1-2H3,(H,39,46)(H,40,52)(H,47,48)(H,56,57)(H,58,59)(H2,38,41,42)(H2,53,54,55)/t25-,30-,31-,32+,36-/m1/s1
Topological polar surface area: 443.0
XLogP: -1.3
The molecule is a secondary carboxamide resulting from the formal condensation of the carboxy group of 3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid with the amino group of 7-fluoro-1,1,3-trimethylindan-4-amine. It is a member of pyrazoles, a secondary carboxamide, a member of indanes and an organofluorine compound.
IUPAC name: 3-(difluoromethyl)-N-(7-fluoro-1,1,3-trimethyl-2,3-dihydroinden-4-yl)-1-methylpyrazole-4-carboxamide
SMILES: CC1CC(C)(C)c2c(F)ccc(N=C(O)c3cn(C)nc3C(F)F)c21
SELFIES: [C][C][C][C][Branch1][C][C][Branch1][C][C][C][=C][Branch1][C][F][C][=C][C][Branch2][Ring1][Branch1][N][=C][Branch1][C][O][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C][Branch1][C][F][F][=C][Ring2][Ring1][Ring1][Ring2][Ring1][Branch2]
InChI: InChI=1S/C18H20F3N3O/c1-9-7-18(2,3)14-11(19)5-6-12(13(9)14)22-17(25)10-8-24(4)23-15(10)16(20)21/h5-6,8-9,16H,7H2,1-4H3,(H,22,25)
Topological polar surface area: 46.9
XLogP: 3.9
The molecule is a gamma-amino acid that is gamma-aminobutyric acid (GABA) carrying an isobutyl substitutent at the beta-position (the S-enantiomer). Binds with high affinity to the alpha2-delta site (an auxiliary subunit of voltage-gated calcium channels) in central nervous system tissues. It has a role as an anticonvulsant and a calcium channel blocker. It derives from a gamma-aminobutyric acid.
IUPAC name: (3S)-3-(aminomethyl)-5-methylhexanoic acid
SMILES: CC(C)C[C@H](CN)CC(=O)O
SELFIES: [C][C][Branch1][C][C][C][C@H1][Branch1][Ring1][C][N][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C8H17NO2/c1-6(2)3-7(5-9)4-8(10)11/h6-7H,3-5,9H2,1-2H3,(H,10,11)/t7-/m0/s1
Topological polar surface area: 63.3
XLogP: -1.6
The molecule is an extended flavonoid that is 5a,10a-dihydro-11H-[1]benzofuro[3,2-b]chromen-11-one substituted by hydroxy groups at positions 1, 3, 8 and 10a and a 3-hydroxy-2,6,10-trimethyldodeca-1,6,10-trien-12-yl group at position 5a. It has been isolated from the twigs of Morus nigra. It has a role as a plant metabolite. It is an extended flavonoid, an organic heterotetracyclic compound and a polyphenol.
IUPAC name: (5aS,10aR)-1,3,8,10a-tetrahydroxy-5a-[(2E,6E)-10-hydroxy-3,7,11-trimethyldodeca-2,6,11-trienyl]-[1]benzofuro[3,2-b]chromen-11-one
SMILES: C=C(C)C(O)CC/C(C)=C/CC/C(C)=C/C[C@@]12Oc3cc(O)cc(O)c3C(=O)[C@]1(O)Oc1cc(O)ccc12
SELFIES: [C][=C][Branch1][C][C][C][Branch1][C][O][C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C@@][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][=Branch1][C][=O][C@][Ring1][=N][Branch1][C][O][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][=Branch1]
InChI: InChI=1S/C30H34O8/c1-17(2)23(33)11-8-18(3)6-5-7-19(4)12-13-29-22-10-9-20(31)15-25(22)38-30(29,36)28(35)27-24(34)14-21(32)16-26(27)37-29/h6,9-10,12,14-16,23,31-34,36H,1,5,7-8,11,13H2,2-4H3/b18-6+,19-12+/t23?,29-,30-/m0/s1
Topological polar surface area: 137.0
XLogP: 6.0
The molecule is an organic cation that is the conjugate acid of (R)-glaucine, obtained by protonation of the tertiary amino group; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (S)-glaucine.
IUPAC name: (6aS)-1,2,9,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium
SMILES: COc1cc2c(cc1OC)-c1c(OC)c(OC)cc3c1[C@H](C2)[NH+](C)CC3
SELFIES: [C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][#Branch2][C@H1][Branch1][Branch1][C][Ring2][Ring1][C][NH1+1][Branch1][C][C][C][C][Ring1][Branch2]
InChI: InChI=1S/C21H25NO4/c1-22-7-6-12-9-18(25-4)21(26-5)20-14-11-17(24-3)16(23-2)10-13(14)8-15(22)19(12)20/h9-11,15H,6-8H2,1-5H3/p+1/t15-/m0/s1
Topological polar surface area: 41.4
XLogP: 3.4
The molecule is a prostanoid that is prostaglandin F1alpha lacking two methylenes in the carboxyalkyl chain and having inverted stereochemistry at the 8-position. It derives from a prostaglandin F1alpha.
IUPAC name: 5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]pentanoic acid
SMILES: CCCCC[C@H](O)/C=C/[C@@H]1[C@H](CCCCC(=O)O)[C@@H](O)C[C@H]1O
SELFIES: [C][C][C][C][C][C@H1][Branch1][C][O][/C][=C][/C@@H1][C@H1][Branch1][#Branch2][C][C][C][C][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C][C@H1][Ring1][=N][O]
InChI: InChI=1S/C18H32O5/c1-2-3-4-7-13(19)10-11-15-14(16(20)12-17(15)21)8-5-6-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14-,15+,16-,17+/m0/s1
Topological polar surface area: 98.0
XLogP: 2.4
The molecule is a 2-hydroxy monocarboxylic acid that is the enol-form of phenylpyruvic acid, consisting of acrylic acid having a hydroxy substituent at the 2-position and a phenyl group at the 3-position. It is a 2-hydroxy monocarboxylic acid and an alpha,beta-unsaturated monocarboxylic acid. It derives from an acrylic acid. It is a conjugate acid of an enol-phenylpyruvate. It is a tautomer of a keto-phenylpyruvic acid.
IUPAC name: 2-hydroxy-3-phenylprop-2-enoic acid
SMILES: O=C(O)C(O)=Cc1ccccc1
SELFIES: [O][=C][Branch1][C][O][C][Branch1][C][O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-6,10H,(H,11,12)
Topological polar surface area: 57.5
XLogP: 1.7
The molecule is a pyrimidine nucleoside derived from the formal condensation of the N(1)-nitrogen of 4-amino-5-methylcytosine with 2,5-anhydro-4-(hydroxymethyl)-alpha-L-lyxofuranose. It is a nucleoside analogue, a pyrimidine nucleoside and a pyrimidone. It derives from a cytosine.
IUPAC name: 4-amino-1-[(1S,3R,4R,7S)-7-hydroxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidin-2-one
SMILES: Cc1cn([C@@H]2O[C@@]3(CO)CO[C@@H]2[C@@H]3O)c(O)nc1=N
SELFIES: [C][C][=C][N][Branch1][P][C@@H1][O][C@@][Branch1][Ring1][C][O][C][O][C@@H1][Ring1][Branch2][C@@H1][Ring1][#Branch1][O][C][Branch1][C][O][=N][C][Ring1][P][=N]
InChI: InChI=1S/C11H15N3O5/c1-5-2-14(10(17)13-8(5)12)9-6-7(16)11(3-15,19-9)4-18-6/h2,6-7,9,15-16H,3-4H2,1H3,(H2,12,13,17)/t6-,7+,9-,11+/m1/s1
Topological polar surface area: 118.0
XLogP: -2.1
The molecule is a steroid acid ester, a methyl ester, an oxaspiro compound, a gamma-lactone, an organic heteropentacyclic compound, a 3-oxo-Delta(4) steroid and an epoxy steroid. It has a role as an aldosterone antagonist and an antihypertensive agent. It derives from a hydride of a pregnane.
IUPAC name: methyl (1R,2S,9R,10R,11S,14R,15S,17R)-2,15-dimethyl-5,5'-dioxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,2'-oxolane]-9-carboxylate
SMILES: COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@]23O[C@@H]2C[C@@]2(C)[C@@H](CC[C@@]24CCC(=O)O4)[C@H]13
SELFIES: [C][O][C][=Branch1][C][=O][C@@H1][C][C][=C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@@][O][C@@H1][Ring1][Ring1][C][C@@][Branch1][C][C][C@@H1][Branch1][#C][C][C][C@@][Ring1][=Branch1][C][C][C][=Branch1][C][=O][O][Ring1][=Branch1][C@H1][Ring2][Ring1][#Branch2][Ring1][S]
InChI: InChI=1S/C24H30O6/c1-21-7-4-14(25)10-13(21)11-15(20(27)28-3)19-16-5-8-23(9-6-18(26)30-23)22(16,2)12-17-24(19,21)29-17/h10,15-17,19H,4-9,11-12H2,1-3H3/t15-,16+,17-,19+,21+,22+,23-,24-/m1/s1
Topological polar surface area: 82.2
XLogP: 1.4
The molecule is an lipid IVA oxoanion arising from deprotonation of the phosphate OH groups of lipid IVB; major species at pH 7.3.
IUPAC name: [(2R,3R,4R,5S,6R)-3-[[(3R)-3-hexadecanoyloxytetradecanoyl]amino]-5-hydroxy-6-[[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxy-5-phosphonatooxyoxan-2-yl]oxymethyl]-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl] phosphate
SMILES: CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC([O-])=N[C@H]1[C@@H](OP(=O)(O)O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][Branch1][N][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O-1][=N][C@H1][C@@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][O][C@H1][Branch2][=Branch1][Branch2][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@H1][Branch2][Ring1][=Branch1][O][C][=Branch1][C][=O][C][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C@H1][Ring2][Ring1][=C][N][=C][Branch1][C][O-1][C][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C@@H1][Branch1][C][O][C@@H1][Ring2][Branch1][=N][O][C][=Branch1][C][=O][C][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C84H160N2O24P2/c1-6-11-16-21-26-31-32-33-34-39-44-49-54-59-74(93)104-69(58-53-48-43-38-30-25-20-15-10-5)63-73(92)86-77-81(107-75(94)61-67(89)56-51-46-41-36-28-23-18-13-8-3)79(96)71(106-84(77)110-112(100,101)102)65-103-83-78(85-72(91)60-66(88)55-50-45-40-35-27-22-17-12-7-2)82(80(70(64-87)105-83)109-111(97,98)99)108-76(95)62-68(90)57-52-47-42-37-29-24-19-14-9-4/h66-71,77-84,87-90,96H,6-65H2,1-5H3,(H,85,91)(H,86,92)(H2,97,98,99)(H2,100,101,102)/p-4/t66-,67-,68-,69-,70-,71-,77-,78-,79-,80-,81-,82-,83-,84-/m1/s1
Topological polar surface area: 411.0
XLogP: 21.4
The molecule is an azacycloalkane that is the 1,2-diaza derivative of cyclopentane It is a saturated organic heteromonocyclic parent, a member of pyrazolidines and an azacycloalkane.
IUPAC name: pyrazolidine
SMILES: C1CNNC1
SELFIES: [C][C][N][N][C][Ring1][Branch1]
InChI: InChI=1S/C3H8N2/c1-2-4-5-3-1/h4-5H,1-3H2
Topological polar surface area: 24.1
XLogP: -0.3
The molecule is an oxonium betaine obtained by deprotonation of the 7-hydroxy group of delphinidin 3-O-beta-D-glucoside-5-O-beta-D-glucoside. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a delphinidin 3-O-beta-D-glucoside-5-O-beta-D-glucoside.
IUPAC name: 3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2-(3,4,5-trihydroxyphenyl)chromen-7-one
SMILES: O=c1cc2oc(-c3cc(O)c(O)c(O)c3)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc-2c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1
SELFIES: [O][=C][C][=C][O][C][Branch2][Ring1][C][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2][=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][=C][Ring2][Ring1][O][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][Ring2][Ring2][O]
InChI: InChI=1S/C27H30O17/c28-6-16-19(34)21(36)23(38)26(43-16)41-14-4-9(30)3-13-10(14)5-15(25(40-13)8-1-11(31)18(33)12(32)2-8)42-27-24(39)22(37)20(35)17(7-29)44-27/h1-5,16-17,19-24,26-29,31-39H,6-7H2/t16-,17-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1
Topological polar surface area: 286.0
XLogP: -3.3
The molecule is a diarylheptanoid that is (4E)-4-hepten-3-one substituted by a 4-hydroxy-3-methoxyphenyl group at position 1 and a 4-hydroxyphenyl group at position 7 respectively. It has been isolated from the rhizomes of Curcuma kwangsiensis. It has a role as a plant metabolite. It is a diarylheptanoid, an enone and a member of guaiacols.
IUPAC name: (E)-1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)hept-4-en-3-one
SMILES: COc1cc(CCC(=O)/C=C/CCc2ccc(O)cc2)ccc1O
SELFIES: [C][O][C][=C][C][Branch2][Ring1][=Branch1][C][C][C][=Branch1][C][=O][/C][=C][/C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=C][C][=C][Ring2][Ring1][Branch1][O]
InChI: InChI=1S/C20H22O4/c1-24-20-14-16(9-13-19(20)23)8-12-17(21)5-3-2-4-15-6-10-18(22)11-7-15/h3,5-7,9-11,13-14,22-23H,2,4,8,12H2,1H3/b5-3+
Topological polar surface area: 66.8
XLogP: 3.8
The molecule is a 6-hydroxyheptanoic acid that has S configuration at the chiral centre. It is an enantiomer of a (6R)-6-hydroxyheptanoic acid.
IUPAC name: (6S)-6-hydroxyheptanoic acid
SMILES: C[C@H](O)CCCCC(=O)O
SELFIES: [C][C@H1][Branch1][C][O][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C7H14O3/c1-6(8)4-2-3-5-7(9)10/h6,8H,2-5H2,1H3,(H,9,10)/t6-/m0/s1
Topological polar surface area: 57.5
XLogP: 0.5
The molecule is a pyrazolone that is 2,4-dihydro-3H-pyrazol-3-one which is substituted at positions 2 and 5 by phenyl and methyl groups, respectively. It has a role as a radical scavenger and an antioxidant.
IUPAC name: 5-methyl-2-phenyl-4H-pyrazol-3-one
SMILES: CC1=NN(c2ccccc2)C(=O)C1
SELFIES: [C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring1][N]
InChI: InChI=1S/C10H10N2O/c1-8-7-10(13)12(11-8)9-5-3-2-4-6-9/h2-6H,7H2,1H3
Topological polar surface area: 32.7
XLogP: 1.3
The molecule is a dioxo monocarboxylic acid consisting of a valeric acid core with the two oxo groups at the 4- and 5-positions. It derives from a valeric acid. It is a conjugate acid of a 4,5-dioxopentanoate.
IUPAC name: 4,5-dioxopentanoic acid
SMILES: O=CC(=O)CCC(=O)O
SELFIES: [O][=C][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H6O4/c6-3-4(7)1-2-5(8)9/h3H,1-2H2,(H,8,9)
Topological polar surface area: 71.4
XLogP: -1.0
The molecule is an organic heteropentacyclic compound that is 2,3,3a,12a-tetrahydroanthra[2,3-b]furo[3,2-d]furan-5,10-dione carrying three hydroxy substituents at positions 4, 6 and 8. It has a role as an Aspergillus metabolite. It is an organic heteropentacyclic compound, a cyclic acetal, a polyphenol and a member of p-quinones. It is a conjugate acid of a versicolorin B(1-).
IUPAC name: (4S,8R)-2,16,18-trihydroxy-7,9-dioxapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1,3(10),11,14(19),15,17-hexaene-13,20-dione
SMILES: O=C1c2cc(O)cc(O)c2C(=O)c2c1cc1c(c2O)[C@@H]2CCO[C@@H]2O1
SELFIES: [O][=C][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][=Branch1][C][=O][C][=C][Ring1][=N][C][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][C@@H1][C][C][O][C@@H1][Ring1][Branch1][O][Ring1][#Branch2]
InChI: InChI=1S/C18H12O7/c19-6-3-8-12(10(20)4-6)16(22)14-9(15(8)21)5-11-13(17(14)23)7-1-2-24-18(7)25-11/h3-5,7,18-20,23H,1-2H2/t7-,18+/m0/s1
Topological polar surface area: 113.0
XLogP: 2.3
The molecule is an organic heterobicyclic compound, which is imidazo[4,5-d]azepin-5(6H)-one substituted by a 3,5-dibromo-4-methoxybenzyl group at position 4 and a methylamino group at position 2. It is an antimitotic alkaloid isolated from the marine sponge Pseudoceratina. It has a role as a metabolite and an antimitotic. It is an organobromine compound, an organic heterobicyclic compound and an alkaloid.
IUPAC name: 4-[(3,5-dibromo-4-methoxyphenyl)methyl]-2-(methylamino)-1H-imidazo[4,5-d]azepin-5-one
SMILES: CN=c1[nH]c2ccnc(=O)c(Cc3cc(Br)c(OC)c(Br)c3)c2[nH]1
SELFIES: [C][N][=C][NH1][C][=C][C][=N][C][=Branch1][C][=O][C][Branch2][Ring1][Ring2][C][C][=C][C][Branch1][C][Br][=C][Branch1][Ring1][O][C][C][Branch1][C][Br][=C][Ring1][#Branch2][=C][Ring2][Ring1][Ring1][NH1][Ring2][Ring1][=Branch1]
InChI: InChI=1S/C16H14Br2N4O2/c1-19-16-21-12-3-4-20-15(23)9(13(12)22-16)5-8-6-10(17)14(24-2)11(18)7-8/h3-4,6-7H,5H2,1-2H3,(H2,19,21,22)
Topological polar surface area: 75.1
XLogP: 1.8
The molecule is a straight chain alkane composed of 20 carbon atoms. It has been isolated from the leaves of Agave attenuata. It has a role as a plant metabolite.
IUPAC name: icosane
SMILES: CCCCCCCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C20H42/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h3-20H2,1-2H3
Topological polar surface area: 0.0
XLogP: 10.4
The molecule is a steroid acid, the 4-carboxy-4-methyl derivative of zymosterol. It is a 3beta-hydroxy steroid, a steroid acid and a monocarboxylic acid. It derives from a zymosterol.
IUPAC name: (3S,5R,10S,13R,14R,17R)-3-hydroxy-4,10,13-trimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4-carboxylic acid
SMILES: CC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C(=O)O)[C@@H]1CC3
SELFIES: [C][C][Branch1][C][C][=C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C][=C][Branch1][=Branch2][C][C][C@][Ring1][=Branch2][Ring1][=Branch1][C][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][Ring2][Ring1][Ring2]
InChI: InChI=1S/C29H46O3/c1-18(2)8-7-9-19(3)21-11-12-22-20-10-13-24-28(5,23(20)14-16-27(21,22)4)17-15-25(30)29(24,6)26(31)32/h8,19,21-22,24-25,30H,7,9-17H2,1-6H3,(H,31,32)/t19-,21-,22+,24-,25+,27-,28-,29?/m1/s1
Topological polar surface area: 57.5
XLogP: 7.6
The molecule is a steroid sulfate. It has a role as an EC 2.7.1.33 (pantothenate kinase) inhibitor and a human metabolite. It derives from a pregnenolone. It is a conjugate acid of a pregnenolone sulfate(1-).
IUPAC name: [(3S,8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
SMILES: CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C@@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C][C][C@][Ring1][O][Branch1][C][C][C@H1][Ring1][S][C][C][C@][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring2][C]
InChI: InChI=1S/C21H32O5S/c1-13(22)17-6-7-18-16-5-4-14-12-15(26-27(23,24)25)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19H,5-12H2,1-3H3,(H,23,24,25)/t15-,16-,17+,18-,19-,20-,21+/m0/s1
Topological polar surface area: 89.0
XLogP: 3.8