introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a tensyuic acid that is itaconic acid which has been substituted at position 3 by a 5-(methoxycarbonyl)pentyl group. The (-)-isomer, isolated from Aspergillus niger FKI-2342. It has a role as an Aspergillus metabolite. It is a tensyuic acid, a methyl ester and a dicarboxylic acid.
IUPAC name: 2-(6-methoxy-6-oxohexyl)-3-methylidenebutanedioic acid
SMILES: C=C(C(=O)O)C(CCCCCC(=O)OC)C(=O)O
SELFIES: [C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][N][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C12H18O6/c1-8(11(14)15)9(12(16)17)6-4-3-5-7-10(13)18-2/h9H,1,3-7H2,2H3,(H,14,15)(H,16,17)
Topological polar surface area: 101.0
XLogP: 1.5
The molecule is the organic cation formed by protonation of the amino group in 3'-N-debenzoyltaxol. It is the major microspecies at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 3'-N-debenzoyltaxol.
IUPAC name: [(1S,2R)-3-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-2-hydroxy-3-oxo-1-phenylpropyl]azanium
SMILES: CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H]([NH3+])c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
SELFIES: [C][C][=Branch1][C][=O][O][C@H1][C][=Branch1][C][=O][C@@][Branch1][C][C][C@H1][Branch2][Branch1][#C][C@H1][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@][Branch1][C][O][C][C@H1][Branch2][Ring1][=Branch1][O][C][=Branch1][C][=O][C@H1][Branch1][C][O][C@@H1][Branch1][C][NH3+1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring2][Ring2][Ring2][C][Ring2][Ring1][Branch1][Branch1][C][C][C][C@][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][O][C@@H1][Ring1][Branch2][C][C@@H1][Ring2][Ring2][=C][O]
InChI: InChI=1S/C40H47NO13/c1-20-25(52-36(48)30(45)29(41)23-13-9-7-10-14-23)18-40(49)34(53-35(47)24-15-11-8-12-16-24)32-38(6,26(44)17-27-39(32,19-50-27)54-22(3)43)33(46)31(51-21(2)42)28(20)37(40,4)5/h7-16,25-27,29-32,34,44-45,49H,17-19,41H2,1-6H3/p+1/t25-,26-,27+,29-,30+,31+,32-,34-,38+,39-,40+/m0/s1
Topological polar surface area: 220.0
XLogP: 1.7
The molecule is a glycine derivative whose structure comprises a glycine core carrying a N-(3,5-dimethylphenyl) substituent. It is a glycine derivative and a non-proteinogenic alpha-amino acid.
IUPAC name: 2-(3,5-dimethylanilino)acetic acid
SMILES: Cc1cc(C)cc(NCC(=O)O)c1
SELFIES: [C][C][=C][C][Branch1][C][C][=C][C][Branch1][Branch2][N][C][C][=Branch1][C][=O][O][=C][Ring1][N]
InChI: InChI=1S/C10H13NO2/c1-7-3-8(2)5-9(4-7)11-6-10(12)13/h3-5,11H,6H2,1-2H3,(H,12,13)
Topological polar surface area: 49.3
XLogP: 2.2
The molecule is an amino tetrasaccharide that is beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->6)-alpha-D-GalpNAc in which the hydroxy group at position 3 of the alpha-D-GalpNAc moiety has been glycosylated by a beta-D-Galp group. It is an amino tetrasaccharide and a member of acetamides. It derives from a beta-D-Galp-(1->3)-[beta-D-GlcpNAc-(1->6)]-alpha-D-GalpNAc.
IUPAC name: N-[(2S,3R,4R,5R,6R)-6-[[(2R,3R,4R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-2,5-dihydroxy-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](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2N=C(C)O)O[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@@H1][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@@H1][Branch1][C][O][C@@H1][Branch2][Ring2][S][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][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][O][C@H1][Ring1][#Branch2][O][C@H1][Ring2][Ring1][Branch1][N][=C][Branch1][C][C][O][O][C@@H1][Ring2][Ring2][=C][O]
InChI: InChI=1S/C28H48N2O21/c1-7(34)29-13-23(50-27-21(42)19(40)15(36)9(3-31)48-27)18(39)12(46-25(13)44)6-45-26-14(30-8(2)35)24(17(38)11(5-33)47-26)51-28-22(43)20(41)16(37)10(4-32)49-28/h9-28,31-33,36-44H,3-6H2,1-2H3,(H,29,34)(H,30,35)/t9-,10-,11-,12-,13-,14-,15+,16+,17-,18+,19+,20+,21-,22-,23-,24-,25+,26-,27+,28+/m1/s1
Topological polar surface area: 366.0
XLogP: -7.9
The molecule is a member of the class of purines that is 9H-purine in which the hydrogens at positions 2 and 6 are replaced by a [4-(morpholin-4-yl)phenyl]nitrilo group and a cyclohexylamino group, respectively. It has a role as an antineoplastic agent, a cell dedifferentiation agent, an adenosine A3 receptor antagonist and an Aurora kinase inhibitor. It is a member of purines, a member of morpholines, a secondary amino compound and a tertiary amino compound. It derives from a 9H-purine-2,6-diamine.
IUPAC name: 6-N-cyclohexyl-2-N-(4-morpholin-4-ylphenyl)-7H-purine-2,6-diamine
SMILES: c1nc2c(=NC3CCCCC3)[nH]c(Nc3ccc(N4CCOCC4)cc3)nc2[nH]1
SELFIES: [C][=N][C][C][=Branch1][#Branch2][=N][C][C][C][C][C][C][Ring1][=Branch1][NH1][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N][=N][C][=Ring2][Ring1][#Branch2][NH1][Ring2][Ring1][=N]
InChI: InChI=1S/C21H27N7O/c1-2-4-15(5-3-1)24-20-18-19(23-14-22-18)26-21(27-20)25-16-6-8-17(9-7-16)28-10-12-29-13-11-28/h6-9,14-15H,1-5,10-13H2,(H3,22,23,24,25,26,27)
Topological polar surface area: 91.0
XLogP: 3.9
The molecule is an acetate ester that is chavicol acetate substituted by an acetoxy group at position 1'. It has a role as a plant metabolite, a NF-kappaB inhibitor and an antineoplastic agent. It is an acetate ester and a phenylpropanoid. It derives from a chavicol.
IUPAC name: [4-[(1S)-1-acetyloxyprop-2-enyl]phenyl] acetate
SMILES: C=C[C@H](OC(C)=O)c1ccc(OC(C)=O)cc1
SELFIES: [C][=C][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2]
InChI: InChI=1S/C13H14O4/c1-4-13(17-10(3)15)11-5-7-12(8-6-11)16-9(2)14/h4-8,13H,1H2,2-3H3/t13-/m0/s1
Topological polar surface area: 52.6
XLogP: 2.2
The molecule is a spermidine hydroxycinnamic acid conjugate in which N-1 and N-5 of spermidine have formed amide bonds with a molecule each of 5-hydroxyferulic acid and N-10 has formed an amide bond with sinapic acid. It derives from a ferulic acid and a trans-sinapic acid.
IUPAC name: (E)-3-(3,4-dihydroxy-5-methoxyphenyl)-N-[3-[[(E)-3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enoyl]-[4-[[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]amino]butyl]amino]propyl]prop-2-enamide
SMILES: COc1cc(/C=C/C(=O)N(CCCCN=C(O)/C=C/c2cc(OC)c(O)c(OC)c2)CCCN=C(O)/C=C/c2cc(O)c(O)c(OC)c2)cc(O)c1O
SELFIES: [C][O][C][=C][C][Branch2][=Branch1][Branch1][/C][=C][/C][=Branch1][C][=O][N][Branch2][Ring1][#C][C][C][C][C][N][=C][Branch1][C][O][/C][=C][/C][=C][C][Branch1][Ring1][O][C][=C][Branch1][C][O][C][Branch1][Ring1][O][C][=C][Ring1][O][C][C][C][N][=C][Branch1][C][O][/C][=C][/C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][=C][C][Branch1][C][O][=C][Ring2][Branch1][C][O]
InChI: InChI=1S/C38H45N3O12/c1-50-29-20-24(18-27(42)36(29)47)8-11-34(45)40-15-7-17-41(35(46)13-10-25-19-28(43)37(48)30(21-25)51-2)16-6-5-14-39-33(44)12-9-26-22-31(52-3)38(49)32(23-26)53-4/h8-13,18-23,42-43,47-49H,5-7,14-17H2,1-4H3,(H,39,44)(H,40,45)/b11-8+,12-9+,13-10+
Topological polar surface area: 217.0
XLogP: 3.8
The molecule is an alpha,omega dicarboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with one of the carboxy groups of 3-hydroxy-3-methylglutaric acid. It has a role as a Saccharomyces cerevisiae metabolite. It is an omega-carboxyacyl-CoA and a 3-hydroxy fatty acyl-CoA. It derives from a glutaryl-CoA and a 3-hydroxy-3-methylglutaric acid.
IUPAC name: 5-[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]-3-hydroxy-3-methyl-5-oxopentanoic acid
SMILES: CC(O)(CC(=O)O)CC(=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][Branch1][C][O][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O][C][C][N][=C][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C27H44N7O20P3S/c1-26(2,21(40)24(41)30-5-4-15(35)29-6-7-58-17(38)9-27(3,42)8-16(36)37)11-51-57(48,49)54-56(46,47)50-10-14-20(53-55(43,44)45)19(39)25(52-14)34-13-33-18-22(28)31-12-32-23(18)34/h12-14,19-21,25,39-40,42H,4-11H2,1-3H3,(H,29,35)(H,30,41)(H,36,37)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/t14-,19-,20-,21+,25-,27?/m1/s1
Topological polar surface area: 447.0
XLogP: -6.6
The molecule is a member of the class of methanopterins resulting from the formal hydrogenation at the 7 and 8 positions of methanopterin. It is a conjugate acid of a 7,8-dihydromethanopterin(3-).
IUPAC name: (2S)-2-[[(2R,3S,4R,5S)-5-[(2R,3S,4S)-5-[4-[[(1R)-1-[(7S)-2-amino-7-methyl-4-oxo-7,8-dihydro-3H-pteridin-6-yl]ethyl]amino]phenyl]-2,3,4-trihydroxypentoxy]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxypentanedioic acid
SMILES: C[C@@H]1Nc2[nH]c(=N)nc(O)c2N=C1[C@@H](C)Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP(=O)(O)O[C@@H](CCC(=O)O)C(=O)O)[C@@H](O)[C@H]2O)cc1
SELFIES: [C][C@@H1][N][C][NH1][C][=Branch1][C][=N][N][=C][Branch1][C][O][C][=Ring1][Branch2][N][=C][Ring1][N][C@@H1][Branch1][C][C][N][C][=C][C][=C][Branch2][Branch1][Branch2][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][C@H1][O][C@H1][Branch2][Ring1][#Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][Branch1][O][C][=C][Ring2][Ring2][Branch1]
InChI: InChI=1S/C30H43N6O16P/c1-12(21-13(2)33-26-22(34-21)27(44)36-30(31)35-26)32-15-5-3-14(4-6-15)9-16(37)23(41)17(38)10-49-29-25(43)24(42)19(51-29)11-50-53(47,48)52-18(28(45)46)7-8-20(39)40/h3-6,12-13,16-19,23-25,29,32,37-38,41-43H,7-11H2,1-2H3,(H,39,40)(H,45,46)(H,47,48)(H4,31,33,35,36,44)/t12-,13+,16+,17-,18+,19-,23+,24-,25-,29+/m1/s1
Topological polar surface area: 354.0
XLogP: -3.7
The molecule is a 2-hydroxy monocarboxylic acid that is acrylic acid in which the hydrogen at position 2 is substituted by a hydroxy group and a hydrogen at position 3 is substituted by a 4-hydroxyphenyl group. It has a role as a mouse metabolite. It is a member of phenols and a 2-hydroxy monocarboxylic acid. It derives from an acrylic acid.
IUPAC name: (Z)-2-hydroxy-3-(4-hydroxyphenyl)prop-2-enoic acid
SMILES: O=C(O)/C(O)=C/c1ccc(O)cc1
SELFIES: [O][=C][Branch1][C][O][/C][Branch1][C][O][=C][/C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-5,10-11H,(H,12,13)/b8-5-
Topological polar surface area: 77.8
XLogP: 1.4
The molecule is an enolate anion resulting from the deprotonation of the enol group of andrastin A. Major species at pH 7.3. Published in Tetrahedron, 2013, 69(38), 8199-8204. http://dx.doi.org/10.1016/j.tet.2013.07.029 It has a role as an EC 2.5.1.58 (protein farnesyltransferase) inhibitor. It is a conjugate base of an andrastin A.
IUPAC name: (3S,5R,8S,9R,10S,13R,14R)-3-acetyloxy-10-formyl-14-methoxycarbonyl-4,4,8,12,13,16-hexamethyl-15-oxo-2,3,5,6,7,9-hexahydro-1H-cyclopenta[a]phenanthren-17-olate
SMILES: COC(=O)[C@@]12C(=O)C(C)=C([O-])[C@]1(C)C(C)=C[C@H]1[C@]3(C=O)CC[C@H](OC(C)=O)C(C)(C)[C@H]3CC[C@@]12C
SELFIES: [C][O][C][=Branch1][C][=O][C@@][C][=Branch1][C][=O][C][Branch1][C][C][=C][Branch1][C][O-1][C@][Ring1][Branch2][Branch1][C][C][C][Branch1][C][C][=C][C@H1][C@][Branch1][Ring1][C][=O][C][C][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][Branch1][C][C][Branch1][C][C][C@H1][Ring1][=C][C][C][C@@][Ring2][Ring1][C][Ring2][Ring1][=C][C]
InChI: InChI=1S/C28H38O7/c1-15-13-19-25(6,28(23(33)34-8)22(32)16(2)21(31)26(15,28)7)11-9-18-24(4,5)20(35-17(3)30)10-12-27(18,19)14-29/h13-14,18-20,31H,9-12H2,1-8H3/p-1/t18-,19-,20+,25+,26+,27+,28-/m1/s1
Topological polar surface area: 110.0
XLogP: 4.5
The molecule is a benzoate ester that is 3-hydroxy-4-methoxybenzoic acid in which the carboxy and phenolic hydrogens are replaced by trimethylsilyl groups. It is a silyl ether, a monomethoxybenzene and a benzoate ester. It derives from a 3-hydroxy-4-methoxybenzoic acid.
IUPAC name: trimethylsilyl 4-methoxy-3-trimethylsilyloxybenzoate
SMILES: COc1ccc(C(=O)O[Si](C)(C)C)cc1O[Si](C)(C)C
SELFIES: [C][O][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][O][Si][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][=N][O][Si][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C14H24O4Si2/c1-16-12-9-8-11(14(15)18-20(5,6)7)10-13(12)17-19(2,3)4/h8-10H,1-7H3
Topological polar surface area: 44.8
The molecule is a carotenol isolated from the white tuna, or albacore tuna (Thunnus albacares). It has a role as a marine metabolite and an animal metabolite.
IUPAC name: 4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-2-en-1-ol
SMILES: CC1=CC(O)CC(C)(C)C1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1C(C)=CC(O)CC1(C)C
SELFIES: [C][C][=C][C][Branch1][C][O][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch2][/C][=C][/C][Branch1][C][C][=C][/C][=C][/C][Branch1][C][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][Branch1][C][O][C][C][Ring1][Branch2][Branch1][C][C][C]
InChI: InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-26,35-38,41-42H,27-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+
Topological polar surface area: 40.5
XLogP: 11.1
The molecule is an N-(2-naphthyl)carboxamide obtained by formal condensation of the carboxy group of L-leucylglycine with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide and a dipeptide.
IUPAC name: (2S)-2-amino-4-methyl-N-[2-(naphthalen-2-ylamino)-2-oxoethyl]pentanamide
SMILES: CC(C)C[C@H](N)C(O)=NCC(O)=Nc1ccc2ccccc2c1
SELFIES: [C][C][Branch1][C][C][C][C@H1][Branch1][C][N][C][Branch1][C][O][=N][C][C][Branch1][C][O][=N][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]
InChI: InChI=1S/C18H23N3O2/c1-12(2)9-16(19)18(23)20-11-17(22)21-15-8-7-13-5-3-4-6-14(13)10-15/h3-8,10,12,16H,9,11,19H2,1-2H3,(H,20,23)(H,21,22)/t16-/m0/s1
Topological polar surface area: 84.2
XLogP: 2.5
The molecule is a C-glycosylphytoceramide consisting of 1-O-(alpha-D-galactopyranosyl)-N-nonacosanoylphytosphingosine with the anomeric oxygen replaced by a methylylidene group. It has a role as a ceramide allergen.
IUPAC name: N-[(E,3S,4S,5R)-4,5-dihydroxy-1-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]nonadec-1-en-3-yl]nonacosanamide
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](/C=C/[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[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][C][C][C][C][C][Branch1][C][O][=N][C@@H1][Branch2][Ring1][=Branch1][/C][=C][/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][C][C][C]
InChI: InChI=1S/C54H105NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-50(58)55-46(43-44-48-52(60)54(62)53(61)49(45-56)63-48)51(59)47(57)41-39-37-35-33-31-16-14-12-10-8-6-4-2/h43-44,46-49,51-54,56-57,59-62H,3-42,45H2,1-2H3,(H,55,58)/b44-43+/t46-,47+,48+,49+,51-,52-,53-,54+/m0/s1
Topological polar surface area: 160.0
XLogP: 18.0
The molecule is the stable isotope of tin with relative atomic mass 116.902956, 7.68 atom percent natural abundance and nuclear spin (1)/2.
IUPAC name: tin-117
SMILES: [117Sn]
SELFIES: [117Sn]
InChI: InChI=1S/Sn/i1-2
Topological polar surface area: 0.0
The molecule is a biflavonoid isolated from Cephalotaxus wilsoniana and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a biflavonoid, a hydroxyflavone and a methoxyflavone.
IUPAC name: 5,7-dihydroxy-2-[4-[[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxo-2,3-dihydrochromen-6-yl]oxy]phenyl]-6-methylchromen-4-one
SMILES: COc1cc2c(c(O)c1Oc1ccc(-c3cc(=O)c4c(O)c(C)c(O)cc4o3)cc1)C(=O)CC(c1ccc(O)cc1)O2
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring2][#C][C][Branch1][C][O][=C][Ring1][#Branch1][O][C][=C][C][=C][Branch2][Ring1][O][C][=C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][Branch1][C][C][=C][Branch1][C][O][C][=C][Ring1][=Branch2][O][Ring1][=C][C][=C][Ring2][Ring1][Ring2][C][=Branch1][C][=O][C][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][Ring2][Ring2][=Branch1]
InChI: InChI=1S/C32H24O10/c1-15-20(34)11-25-28(30(15)37)21(35)12-24(41-25)17-5-9-19(10-6-17)40-32-27(39-2)14-26-29(31(32)38)22(36)13-23(42-26)16-3-7-18(33)8-4-16/h3-12,14,23,33-34,37-38H,13H2,1-2H3
Topological polar surface area: 152.0
XLogP: 5.7
The molecule is an organic cation that is the conjugate acid of fingolimod. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a fingolimod.
IUPAC name: [1-hydroxy-2-(hydroxymethyl)-4-(4-octylphenyl)butan-2-yl]azanium
SMILES: CCCCCCCCc1ccc(CCC([NH3+])(CO)CO)cc1
SELFIES: [C][C][C][C][C][C][C][C][C][=C][C][=C][Branch1][=N][C][C][C][Branch1][C][NH3+1][Branch1][Ring1][C][O][C][O][C][=C][Ring1][=C]
InChI: InChI=1S/C19H33NO2/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-22/h9-12,21-22H,2-8,13-16,20H2,1H3/p+1
Topological polar surface area: 68.1
XLogP: 4.2
The molecule is the D-enantiomer of 4-hydroxyphenylglycine. A non-proteinogenic amino acid found in Herpetosiphon aurantiacus. It is an enantiomer of a L-4-hydroxyphenylglycine. It is a tautomer of a D-4-hydroxyphenylglycine zwitterion.
IUPAC name: (2R)-2-amino-2-(4-hydroxyphenyl)acetic acid
SMILES: N[C@@H](C(=O)O)c1ccc(O)cc1
SELFIES: [N][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C8H9NO3/c9-7(8(11)12)5-1-3-6(10)4-2-5/h1-4,7,10H,9H2,(H,11,12)/t7-/m1/s1
Topological polar surface area: 83.6
XLogP: -2.1
The molecule is a D-ribose and the D-enantiomer of ribopyranose. It is a ribopyranose and a D-ribose. It is an enantiomer of a L-ribopyranose.
IUPAC name: (3R,4R,5R)-oxane-2,3,4,5-tetrol
SMILES: OC1OC[C@@H](O)[C@@H](O)[C@H]1O
SELFIES: [O][C][O][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][Branch2][O]
InChI: InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4-,5?/m1/s1
Topological polar surface area: 90.2
XLogP: -2.5
The molecule is a glycol that is 2-methylpropane in which the two hydroxy groups are located at positions 1 and 2.. It has a role as a mouse metabolite, a rat metabolite, a human urinary metabolite, a human xenobiotic metabolite and a bacterial xenobiotic metabolite. It is a primary alcohol, a glycol and a tertiary alcohol. It derives from a hydride of an isobutane.
IUPAC name: 2-methylpropane-1,2-diol
SMILES: CC(C)(O)CO
SELFIES: [C][C][Branch1][C][C][Branch1][C][O][C][O]
InChI: InChI=1S/C4H10O2/c1-4(2,6)3-5/h5-6H,3H2,1-2H3
Topological polar surface area: 40.5
XLogP: -0.5
The molecule is a hydroxycoumarin having the hydroxy group located at position 7 and bearing two fluoro substituents at positions 6 and 8 as well as a carboxy group at position 3. A fluorescent dye of excitation wavelength 403 nm and emission wavelength 455 nm. It has a role as a fluorochrome. It is a hydroxycoumarin, an organofluorine compound and a monocarboxylic acid.
IUPAC name: 6,8-difluoro-7-hydroxy-2-oxochromene-3-carboxylic acid
SMILES: O=C(O)c1cc2cc(F)c(O)c(F)c2oc1=O
SELFIES: [O][=C][Branch1][C][O][C][=C][C][=C][C][Branch1][C][F][=C][Branch1][C][O][C][Branch1][C][F][=C][Ring1][=Branch2][O][C][Ring1][=N][=O]
InChI: InChI=1S/C10H4F2O5/c11-5-2-3-1-4(9(14)15)10(16)17-8(3)6(12)7(5)13/h1-2,13H,(H,14,15)
Topological polar surface area: 83.8
XLogP: 2.0
The molecule is a hydrobromide salt obtained by reaction of imetit with two equivalents of hydrobromic acid. An extremely potent, high affinity agonist at H3 and H4 receptors (Ki values are 0.3 and 2.7 nM respectively). Induces shape change in eosinophils with an EC50 of 25 nM. Centrally active following systemic administration. It has a role as a H4-receptor agonist and a H3-receptor agonist. It contains an imetit(2+).
IUPAC name: 2-(1H-imidazol-5-yl)ethyl carbamimidothioate;dihydrobromide
SMILES: Br.Br.N=C(N)SCCc1cnc[nH]1
SELFIES: [Br].[Br].[N][=C][Branch1][C][N][S][C][C][C][=C][N][=C][NH1][Ring1][Branch1]
InChI: InChI=1S/C6H10N4S.2BrH/c7-6(8)11-2-1-5-3-9-4-10-5;;/h3-4H,1-2H2,(H3,7,8)(H,9,10);2*1H
Topological polar surface area: 104.0
The molecule is an indol-3-yl carboxylic acid anion that is the conjugate base of indole-3-butyric acid, arising from the deprotonation of the carboxy group. It is a conjugate base of an indole-3-butyric acid.
IUPAC name: 4-(1H-indol-3-yl)butanoate
SMILES: O=C([O-])CCCc1c[nH]c2ccccc12
SELFIES: [O][=C][Branch1][C][O-1][C][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1]
InChI: InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)/p-1
Topological polar surface area: 55.9
XLogP: 2.9
The molecule is a methyl glycoside that is alpha-L-Fucp-(1->3)-[beta-D-Glcp-(1->4)]-beta-D-GlcpNAc (Le(x)) in which the hydroxy group at the reducing-end anomeric centre is methylated. It is a methyl glycoside and a trisaccharide derivative.
IUPAC name: N-[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-2-methoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide
SMILES: CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H]1N=C(C)O
SELFIES: [C][O][C@@H1][O][C@H1][Branch1][Ring1][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][O][C@H1][Ring1][#Branch2][O][C@H1][Branch2][Ring1][Ring2][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@H1][Ring2][Ring1][#C][N][=C][Branch1][C][C][O]
InChI: InChI=1S/C21H37NO15/c1-6-11(26)13(28)15(30)20(33-6)37-18-10(22-7(2)25)19(32-3)35-9(5-24)17(18)36-21-16(31)14(29)12(27)8(4-23)34-21/h6,8-21,23-24,26-31H,4-5H2,1-3H3,(H,22,25)/t6-,8+,9+,10+,11+,12+,13+,14-,15-,16+,17+,18+,19+,20-,21-/m0/s1
Topological polar surface area: 246.0
XLogP: -5.3
The molecule is a C20 trienoic hydroxy fatty acid consisting of 8-hydroxyicosa-5,9,14-trienoic acid having an epoxy group at the 11,12-position. It is an epoxy fatty acid, a long-chain fatty acid, a trienoic fatty acid and a hydroxy polyunsaturated fatty acid. It derives from a (5Z,9E,14Z)-icosa-5,9,14-trienoic acid. It is a conjugate acid of a (5Z,9E,14Z)-(8xi,11R,12S)-11,12-epoxy-8-hydroxyicosa-5,9,14-trienoate.
IUPAC name: (5Z,9E)-8-hydroxy-10-[(2R,3S)-3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,9-dienoic acid
SMILES: CCCCC/C=C\C[C@@H]1O[C@@H]1/C=C/C(O)C/C=C\CCCC(=O)O
SELFIES: [C][C][C][C][C][/C][=C][\C][C@@H1][O][C@@H1][Ring1][Ring1][/C][=C][/C][Branch1][C][O][C][/C][=C][\C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C20H32O4/c1-2-3-4-5-6-10-13-18-19(24-18)16-15-17(21)12-9-7-8-11-14-20(22)23/h6-7,9-10,15-19,21H,2-5,8,11-14H2,1H3,(H,22,23)/b9-7-,10-6-,16-15+/t17?,18-,19+/m0/s1
Topological polar surface area: 70.1
XLogP: 4.1