introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a xanthene dye that is fluorescein bearing bromine substituents at positions 2', 4', 5' and 7'. It is a xanthene dye, an organobromine compound and a monocarboxylic acid. It is a conjugate acid of a 2',4',5',7'-tetrabromofluorescein(2-).
IUPAC name: 2-(2,4,5,7-tetrabromo-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILES: O=C(O)c1ccccc1-c1c2cc(Br)c(=O)c(Br)c-2oc2c(Br)c(O)c(Br)cc12
SELFIES: [O][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Br][C][=Branch1][C][=O][C][Branch1][C][Br][=C][Ring1][=Branch2][O][C][=C][Branch1][C][Br][C][Branch1][C][O][=C][Branch1][C][Br][C][=C][Ring2][Ring1][Ring2][Ring1][=Branch2]
InChI: InChI=1S/C20H8Br4O5/c21-11-5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(22)17(26)15(24)19(10)29-18(9)14(23)16(11)25/h1-6,25H,(H,27,28)
Topological polar surface area: 83.8
XLogP: 5.6
The molecule is a macrocycle isolated from Chaetomium globosum and has been shown to exhibit antifungal and cytotoxic activity. It has a role as a metabolite, an antineoplastic agent, an antifungal agent and a Chaetomium metabolite. It is a macrocycle, a cyclic ether, an oxo monocarboxylic acid and an enol.
IUPAC name: (1Z,10Z,12E)-3,4-dihydroxy-5,8,10,11,17-pentamethyl-7-oxo-18,19-dioxatricyclo[12.3.1.12,5]nonadeca-1,3,10,12,14,16-hexaene-6-carboxylic acid
SMILES: CC1=CC=C2/C=C/C(C)=C(/C)CC(C)C(=O)C(C(=O)O)C3(C)O/C(=C/1O2)C(O)=C3O
SELFIES: [C][C][=C][C][=C][/C][=C][/C][Branch1][C][C][=C][Branch1][C][/C][C][C][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][O][/C][=Branch1][=Branch2][=C][-/Ring2][Ring1][Branch2][O][Ring2][Ring1][=Branch1][C][Branch1][C][O][=C][Ring1][=Branch2][O]
InChI: InChI=1S/C23H26O7/c1-11-6-8-15-9-7-12(2)19(29-15)20-18(25)21(26)23(5,30-20)16(22(27)28)17(24)14(4)10-13(11)3/h6-9,14,16,25-26H,10H2,1-5H3,(H,27,28)/b8-6+,13-11-,20-19-
Topological polar surface area: 113.0
XLogP: 2.7
The molecule is a dicarboxylic acid anion that is the major structure at pH 7.3 of cis,cis-2-amino-3-(3-oxoprop-1-enyl)but-2-enedioic acid It has a role as a human metabolite. It is a dicarboxylic acid anion and an alpha-amino-acid anion. It is a conjugate acid of a cis,cis-2-amino-3-(3-oxoprop-1-enyl)but-2-enedioate.
IUPAC name: (Z,2Z)-2-[amino(carboxy)methylidene]-5-oxopent-3-enoate
SMILES: N/C(C(=O)O)=C(/C=C\C=O)C(=O)[O-]
SELFIES: [N][/C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch1][Branch1][/C][=C][\C][=O][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C7H7NO5/c8-5(7(12)13)4(6(10)11)2-1-3-9/h1-3H,8H2,(H,10,11)(H,12,13)/p-1/b2-1-,5-4-
Topological polar surface area: 121.0
XLogP: 0.2
The molecule is a (2R)-2-methylacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2R)-2-methyltetradecanoic acid. It is a (2R)-2-methylacyl-CoA and a long-chain fatty acyl-CoA. It is a conjugate acid of a (2R)-2-methyltetradecanoyl-CoA(4-).
IUPAC name: S-[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]ethyl] (2R)-2-methyltetradecanethioate
SMILES: CCCCCCCCCCCC[C@@H](C)C(=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@@H1][Branch1][C][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/C36H64N7O17P3S/c1-5-6-7-8-9-10-11-12-13-14-15-24(2)35(48)64-19-18-38-26(44)16-17-39-33(47)30(46)36(3,4)21-57-63(54,55)60-62(52,53)56-20-25-29(59-61(49,50)51)28(45)34(58-25)43-23-42-27-31(37)40-22-41-32(27)43/h22-25,28-30,34,45-46H,5-21H2,1-4H3,(H,38,44)(H,39,47)(H,52,53)(H,54,55)(H2,37,40,41)(H2,49,50,51)/t24-,25-,28-,29-,30+,34-/m1/s1
Topological polar surface area: 389.0
XLogP: 1.2
The molecule is the conjugate acid of (S)-N-methylcoclaurine; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (S)-N-methylcoclaurine.
IUPAC name: (1S)-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-7-ol
SMILES: COc1cc2c(cc1O)[C@H](Cc1ccc(O)cc1)[NH+](C)CC2
SELFIES: [C][O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][O][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][NH1+1][Branch1][C][C][C][C][Ring2][Ring1][C]
InChI: InChI=1S/C18H21NO3/c1-19-8-7-13-10-18(22-2)17(21)11-15(13)16(19)9-12-3-5-14(20)6-4-12/h3-6,10-11,16,20-21H,7-9H2,1-2H3/p+1/t16-/m0/s1
Topological polar surface area: 54.1
XLogP: 3.0
The molecule is a thioester that is a synthetic analogue of thiamine obtained by acylative cleavage of the thiazole ring and O-phospohorylation. It has a role as an immunological adjuvant, a nutraceutical, an antioxidant, a provitamin B1 and a protective agent. It is an aminopyrimidine, a member of formamides, an organic phosphate and a thioester. It derives from a thiamine(1+).
IUPAC name: S-[(Z)-2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-phosphonooxypent-2-en-3-yl] benzenecarbothioate
SMILES: C/C(=C(\CCOP(=O)(O)O)SC(=O)c1ccccc1)N(C=O)Cc1cnc(C)[nH]c1=N
SELFIES: [C][/C][=Branch2][Ring1][N][=C][Branch1][N][\C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][S][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][Ring1][C][=O][C][C][=C][N][=C][Branch1][C][C][NH1][C][Ring1][#Branch1][=N]
InChI: InChI=1S/C19H23N4O6PS/c1-13(23(12-24)11-16-10-21-14(2)22-18(16)20)17(8-9-29-30(26,27)28)31-19(25)15-6-4-3-5-7-15/h3-7,10,12H,8-9,11H2,1-2H3,(H2,20,21,22)(H2,26,27,28)/b17-13-
Topological polar surface area: 181.0
XLogP: 0.5
The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of L-sorbose 1-phosphate. Major microspecies at pH 7.3 It is a conjugate base of a L-sorbose 1-phosphate.
IUPAC name: [(3S,4R,5S)-3,4,5,6-tetrahydroxy-2-oxohexyl] phosphate
SMILES: O=C(COP(=O)([O-])[O-])[C@@H](O)[C@H](O)[C@@H](O)CO
SELFIES: [O][=C][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][O]
InChI: InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3,5-8,10-11H,1-2H2,(H2,12,13,14)/p-2/t3-,5+,6+/m0/s1
Topological polar surface area: 170.0
XLogP: -4.5
The molecule is the conjugate base of firefly sulfoluciferin; major species at pH 7.3. It is an aryl sulfate oxoanion and a monocarboxylic acid anion. It is a conjugate base of a firefly sulfoluciferin. It is an enantiomer of a firefly L-sulfoluciferin(2-).
IUPAC name: (4S)-2-(6-sulfonatooxy-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylate
SMILES: O=C([O-])[C@H]1CSC(c2nc3ccc(OS(=O)(=O)[O-])cc3s2)=N1
SELFIES: [O][=C][Branch1][C][O-1][C@H1][C][S][C][Branch2][Ring1][=Branch2][C][=N][C][=C][C][=C][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring1][O][S][Ring1][=C][=N][Ring2][Ring1][Ring1]
InChI: InChI=1S/C11H8N2O6S3/c14-11(15)7-4-20-9(13-7)10-12-6-2-1-5(3-8(6)21-10)19-22(16,17)18/h1-3,7H,4H2,(H,14,15)(H,16,17,18)/p-2/t7-/m1/s1
Topological polar surface area: 194.0
XLogP: 2.2
The molecule is an arginine derivative that is L-arginine substituted by a phosphono group at N(omega)-position. It has a role as an animal metabolite. It is a phosphagen, a L-arginine derivative, a non-proteinogenic L-alpha-amino acid and a phosphoamino acid. It is a conjugate acid of a N(omega)-phosphonato-L-arginine.
IUPAC name: (2S)-2-amino-5-[[amino-(phosphonoamino)methylidene]amino]pentanoic acid
SMILES: N=C(NCCC[C@H](N)C(=O)O)NP(=O)(O)O
SELFIES: [N][=C][Branch1][=C][N][C][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][N][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C6H15N4O5P/c7-4(5(11)12)2-1-3-9-6(8)10-16(13,14)15/h4H,1-3,7H2,(H,11,12)(H5,8,9,10,13,14,15)/t4-/m0/s1
Topological polar surface area: 171.0
XLogP: -5.4
The molecule is a synthetic monocyclic beta-lactam antibiotic (monobactam), used primarily to treat infections caused by Gram-negative bacteria. It inhibits mucopeptide synthesis in the bacterial cell wall, thereby blocking peptidoglycan crosslinking. It has a role as a drug allergen, an EC 2.4.1.129 (peptidoglycan glycosyltransferase) inhibitor and an antibacterial drug. It is a beta-lactam antibiotic allergen and a monobactam.
IUPAC name: (2S,3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-3-ium-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonate
SMILES: C[C@H]1[C@H](N=C(O)/C(=N\OC(C)(C)C(=O)O)c2csc(=N)[nH]2)C(=O)N1S(=O)(=O)O
SELFIES: [C][C@H1][C@H1][Branch2][Ring1][P][N][=C][Branch1][C][O][/C][=Branch1][#C][=N][\O][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][=C][S][C][=Branch1][C][=N][NH1][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][O]
InChI: InChI=1S/C13H17N5O8S2/c1-5-7(10(20)18(5)28(23,24)25)16-9(19)8(6-4-27-12(14)15-6)17-26-13(2,3)11(21)22/h4-5,7H,1-3H3,(H2,14,15)(H,16,19)(H,21,22)(H,23,24,25)/b17-8-/t5-,7-/m0/s1
Topological polar surface area: 242.0
XLogP: -0.2
The molecule is an aminobenzoic acid in which the the amino group is ortho- to the carboxylic acid group, and which is substituted para- to the amino group by a nitro group. It is a conjugate acid of a 5-nitroanthranilate.
IUPAC name: 2-amino-5-nitrobenzoic acid
SMILES: Nc1ccc([N+](=O)[O-])cc1C(=O)O
SELFIES: [N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][O]
InChI: InChI=1S/C7H6N2O4/c8-6-2-1-4(9(12)13)3-5(6)7(10)11/h1-3H,8H2,(H,10,11)
Topological polar surface area: 109.0
XLogP: 1.9
The molecule is a HETE that consists of arachidonic acid bearing a hydroxy substituent at position 19. It derives from an icosa-5,8,11,14-tetraenoic acid and an arachidonic acid. It is a conjugate acid of a 19-HETE(1-).
IUPAC name: (5Z,8Z,11Z,14Z)-19-hydroxyicosa-5,8,11,14-tetraenoic acid
SMILES: CC(O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O
SELFIES: [C][C][Branch1][C][O][C][C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C20H32O3/c1-19(21)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20(22)23/h3-6,9-12,19,21H,2,7-8,13-18H2,1H3,(H,22,23)/b5-3-,6-4-,11-9-,12-10-
Topological polar surface area: 57.5
XLogP: 4.6
The molecule is an (omega-1)-hydroxy fatty acid that is (18R)-18-hydroxynonadecanoic acid in which the 3-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid, a 3-hydroxy carboxylic acid, a dihydroxy monocarboxylic acid and a long-chain fatty acid. It derives from a (18R)-18-hydroxynonadecanoic acid.
IUPAC name: (3R,18R)-3,18-dihydroxynonadecanoic acid
SMILES: C[C@@H](O)CCCCCCCCCCCCCC[C@@H](O)CC(=O)O
SELFIES: [C][C@@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C19H38O4/c1-17(20)14-12-10-8-6-4-2-3-5-7-9-11-13-15-18(21)16-19(22)23/h17-18,20-21H,2-16H2,1H3,(H,22,23)/t17-,18-/m1/s1
Topological polar surface area: 77.8
XLogP: 5.7
The molecule is an organic cation that is the conjugate acid of D-cycloserine, obtained by protonation of the amino group. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a D-cycloserine.
IUPAC name: [(4R)-3-oxo-1,2-oxazolidin-4-yl]azanium
SMILES: [NH3+][C@@H]1CON=C1O
SELFIES: [NH3+1][C@@H1][C][O][N][=C][Ring1][Branch1][O]
InChI: InChI=1S/C3H6N2O2/c4-2-1-7-5-3(2)6/h2H,1,4H2,(H,5,6)/p+1/t2-/m1/s1
Topological polar surface area: 66.0
XLogP: -1.5
The molecule is a benzenoid aromatic compound that consists of two benzene rings connected by a single covalent bond. Biphenyl occurs naturally in coal tar, crude oil, and natural gas. Formerly used as a fungicide for citrus crops. It has a role as an antimicrobial food preservative and an antifungal agrochemical. It is a member of benzenes, an aromatic fungicide and a member of biphenyls.
IUPAC name: 1,1'-biphenyl
SMILES: c1ccc(-c2ccccc2)cc1
SELFIES: [C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N]
InChI: InChI=1S/C12H10/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-10H
Topological polar surface area: 0.0
XLogP: 4.0
The molecule is a dihydroxydocosahexaenoic acid that is (4Z,7Z,10Z,12E,16Z,19Z)-docosahexaenoic acid in which the two hydroxy substituents are located at the 14S- and 21S-positions. It has a role as a human xenobiotic metabolite. It is a dihydroxydocosahexaenoic acid and a secondary allylic alcohol. It is a conjugate acid of a (4Z,7Z,10Z,12E,14S,16Z,19Z,21S)-dihydroxydocosahexaenoate. It is an enantiomer of a (4Z,7Z,10Z,12E,14R,16Z,19Z,21R)-dihydroxydocosahexaenoic acid.
IUPAC name: (4Z,7Z,10Z,12E,14S,16Z,19Z,21S)-14,21-dihydroxydocosa-4,7,10,12,16,19-hexaenoic acid
SMILES: C[C@H](O)/C=C\C/C=C\C[C@H](O)/C=C/C=C\C/C=C\C/C=C\CCC(=O)O
SELFIES: [C][C@H1][Branch1][C][O][/C][=C][\C][/C][=C][\C][C@H1][Branch1][C][O][/C][=C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C22H32O4/c1-20(23)16-12-10-11-14-18-21(24)17-13-8-6-4-2-3-5-7-9-15-19-22(25)26/h2-3,6-9,11-14,16-17,20-21,23-24H,4-5,10,15,18-19H2,1H3,(H,25,26)/b3-2-,8-6-,9-7-,14-11-,16-12-,17-13+/t20-,21+/m0/s1
Topological polar surface area: 77.8
XLogP: 3.8
The molecule is a member of the class of psoralens that is psoralen substituted by a methoxy group at position 4 and a [(2R)-3-butoxy-2-hydroxy-3-methylbutyl]oxy group at position 9. Isolated from the roots of Angelica dahurica, it exhibits inhibitory activity against COX-2 and 5-lipooxygenase. It has a role as a metabolite, an EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor and a cyclooxygenase 2 inhibitor. It is a member of psoralens, an aromatic ether and a secondary alcohol. It derives from a psoralen.
IUPAC name: 9-[(2R)-3-butoxy-2-hydroxy-3-methylbutoxy]-4-methoxyfuro[3,2-g]chromen-7-one
SMILES: CCCCOC(C)(C)[C@H](O)COc1c2occc2c(OC)c2ccc(=O)oc12
SELFIES: [C][C][C][C][O][C][Branch1][C][C][Branch1][C][C][C@H1][Branch1][C][O][C][O][C][=C][O][C][=C][C][Ring1][Branch1][=C][Branch1][Ring1][O][C][C][C][=C][C][=Branch1][C][=O][O][C][Ring1][S][=Ring1][#Branch1]
InChI: InChI=1S/C21H26O7/c1-5-6-10-27-21(2,3)15(22)12-26-20-18-14(9-11-25-18)17(24-4)13-7-8-16(23)28-19(13)20/h7-9,11,15,22H,5-6,10,12H2,1-4H3/t15-/m1/s1
Topological polar surface area: 87.4
XLogP: 3.4
The molecule is a luteolin glucosiduronic acid consisting of luteolin having a beta-D-glucosiduronic acid residue attached at the 3'-position. It has a role as a metabolite. It is a luteolin O-glucuronoside and a trihydroxyflavone.
IUPAC name: (2S,3S,4S,5R,6S)-6-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O=C(O)[C@H]1O[C@@H](Oc2cc(-c3cc(=O)c4c(O)cc(O)cc4o3)ccc2O)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][=C][Branch1][C][O][C@H1][O][C@@H1][Branch2][Ring2][=Branch1][O][C][=C][C][Branch2][Ring1][Branch2][C][=C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][Ring1][=N][=C][C][=C][Ring2][Ring1][Ring1][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][=N][O]
InChI: InChI=1S/C21H18O12/c22-8-4-10(24)15-11(25)6-12(31-14(15)5-8)7-1-2-9(23)13(3-7)32-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-6,16-19,21-24,26-28H,(H,29,30)/t16-,17-,18+,19-,21+/m0/s1
Topological polar surface area: 203.0
XLogP: 0.8
The molecule is a member of the class of pyrazoles 1-[2-(morpholin-4-yl)ethyl]pyrazole carrying an additional 3'-acetyl-1,1'-biphenyl-3-yl group at position 3. An antagonist at LRH-1. It has a role as a LRH-1 antagonist. It is a member of pyrazoles, a member of morpholines, a methyl ketone, a ring assembly and an aromatic ketone.
IUPAC name: 1-[3-[3-[1-(2-morpholin-4-ylethyl)pyrazol-3-yl]phenyl]phenyl]ethanone
SMILES: CC(=O)c1cccc(-c2cccc(-c3ccn(CCN4CCOCC4)n3)c2)c1
SELFIES: [C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][S][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][C][=C][N][Branch1][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][N][=Ring1][=N][=C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][=Branch2]
InChI: InChI=1S/C23H25N3O2/c1-18(27)19-4-2-5-20(16-19)21-6-3-7-22(17-21)23-8-9-26(24-23)11-10-25-12-14-28-15-13-25/h2-9,16-17H,10-15H2,1H3
Topological polar surface area: 47.4
XLogP: 2.8
The molecule is a guanidinium ion arising from protonation of the imino NH of 4-guanidinobutanamide; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate acid of a 4-guanidinobutanamide.
IUPAC name: (4-amino-4-oxobutyl)-(diaminomethylidene)azanium
SMILES: N=C(N)NCCCC(=[NH2+])O
SELFIES: [N][=C][Branch1][C][N][N][C][C][C][C][=Branch1][C][=NH2+1][O]
InChI: InChI=1S/C5H12N4O/c6-4(10)2-1-3-9-5(7)8/h1-3H2,(H2,6,10)(H4,7,8,9)/p+1
Topological polar surface area: 109.0
XLogP: -2.1
The molecule is a carboxylic ester resulting from the formal condensation between 3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylic acid and the alcoholic hydroxy group of hydroxy(3-phenoxyphenyl)acetonitrile. It has a role as a pyrethroid ester insecticide, a pyrethroid ester acaricide, an agrochemical and a molluscicide. It is an organochlorine compound, a nitrile, an aromatic ether and a cyclopropanecarboxylate ester. It derives from a 3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylic acid.
IUPAC name: [cyano-(3-phenoxyphenyl)methyl] 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILES: CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1
SELFIES: [C][C][Branch1][C][C][C][Branch1][#Branch1][C][=C][Branch1][C][Cl][Cl][C][Ring1][Branch2][C][=Branch1][C][=O][O][C][Branch1][Ring1][C][#N][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N]
InChI: InChI=1S/C22H19Cl2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3
Topological polar surface area: 59.3
XLogP: 6.0
The molecule is a kaempferol O-glucoside that is kaempferol attached to a alpha-L-rhamnopyranosyl(1->2)-beta-D-glucopyranosyl residue at position 3 and a alpha-L-rhamnopyranosyl residue at position 7. Isolated from the aerial parts of Vicia faba and Lotus edulis, it exhibits inhibitory activity against topoisomerase I. It has a role as a metabolite, an EC 5.99.1.2 (DNA topoisomerase) inhibitor and a plant metabolite. It is an alpha-L-rhamnoside, a kaempferol O-glucoside and a dihydroxyflavone.
IUPAC name: 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
SMILES: C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][=Branch1][=C][O][C][=C][C][Branch1][C][O][=C][C][=Branch1][C][=O][C][Branch2][Ring2][#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][O][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][=Branch2][O][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][Ring2][Ring2][Ring2][=C][Ring2][Ring2][=Branch2][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Branch1][C][O]
InChI: InChI=1S/C33H40O19/c1-10-19(37)23(41)26(44)31(46-10)48-14-7-15(36)18-16(8-14)49-28(12-3-5-13(35)6-4-12)29(22(18)40)51-33-30(25(43)21(39)17(9-34)50-33)52-32-27(45)24(42)20(38)11(2)47-32/h3-8,10-11,17,19-21,23-27,30-39,41-45H,9H2,1-2H3/t10-,11-,17+,19-,20-,21+,23+,24+,25-,26+,27+,30+,31-,32-,33-/m0/s1
Topological polar surface area: 304.0
XLogP: -1.7
The molecule is riboflavin in which the nitrogen at position 5 is replaced by CH and the methyl groups at positions 7 and 8 are substituted by hydrogen and hydroxy, respectively. It has a role as a prosthetic group. It derives from a riboflavin. It is a conjugate acid of a 7,8-didemethyl-8-hydroxy-5-deazariboflavin(1-).
IUPAC name: 10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-pyrimido[4,5-b]quinoline-2,4,8-trione
SMILES: O=c1ccc2cc3c(O)nc(O)nc3n(C[C@H](O)[C@H](O)[C@H](O)CO)c-2c1
SELFIES: [O][=C][C][=C][C][=C][C][=C][Branch1][C][O][N][=C][Branch1][C][O][N][=C][Ring1][Branch2][N][Branch1][S][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][=Branch2]
InChI: InChI=1S/C16H17N3O7/c20-6-12(23)13(24)11(22)5-19-10-4-8(21)2-1-7(10)3-9-14(19)17-16(26)18-15(9)25/h1-4,11-13,20,22-24H,5-6H2,(H2,17,18,25,26)/t11-,12+,13-/m0/s1
Topological polar surface area: 159.0
XLogP: -3.0
The molecule is an organophosphate oxoanion arising from deprotonation of the three diphosphate OH groups of 8-oxo-dGDP; major species at pH 7.3. It is a conjugate base of an 8-oxo-dGDP.
IUPAC name: [[(2R,3S,5R)-5-(2-amino-6,8-dioxo-1,7-dihydropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate
SMILES: N=c1nc([O-])c2nc([O-])n([C@H]3C[C@H](O)[C@@H](COP(=O)(O)OP(=O)([O-])O)O3)c2[nH]1
SELFIES: [N][=C][N][=C][Branch1][C][O-1][C][N][=C][Branch1][C][O-1][N][Branch2][Ring1][S][C@H1][C][C@H1][Branch1][C][O][C@@H1][Branch2][Ring1][Ring1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O-1][O][O][Ring1][S][C][=Ring2][Ring1][=Branch1][NH1][Ring2][Ring1][O]
InChI: InChI=1S/C10H15N5O11P2/c11-9-13-7-6(8(17)14-9)12-10(18)15(7)5-1-3(16)4(25-5)2-24-28(22,23)26-27(19,20)21/h3-5,16H,1-2H2,(H,12,18)(H,22,23)(H2,19,20,21)(H3,11,13,14,17)/p-3/t3-,4+,5+/m0/s1
Topological polar surface area: 251.0
XLogP: -5.6
The molecule is a sulfone metabolite of sulindac that inhibits cell growth by inducing apoptosis independently of cyclooxygenase inhibition. It inhibits the development and induces regression of premalignant adenomatous polyps. Lipoxygenase and Cox-2 inhibitor. It has a role as a cyclooxygenase 2 inhibitor, an EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor and an apoptosis inducer. It is a sulfone, a monocarboxylic acid and an organofluorine compound. It derives from a sulindac.
IUPAC name: 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetic acid
SMILES: CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc(S(C)(=O)=O)cc1
SELFIES: [C][C][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][/C][Ring1][=C][=C][\C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2]
InChI: InChI=1S/C20H17FO4S/c1-12-17(9-13-3-6-15(7-4-13)26(2,24)25)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9-
Topological polar surface area: 79.8
XLogP: 3.5
The molecule is a sesquiterpene lactone isolated from Aspergillus aculeatus. It has a role as an Aspergillus metabolite. It is a sesquiterpene lactone, a tertiary alcohol and an organic heterotetracyclic compound.
IUPAC name: (1S,4S,8S,11S)-1-hydroxy-8,10,10-trimethyl-3,6-dioxatetracyclo[6.5.1.04,14.011,14]tetradecane-2,5-dione
SMILES: CC1(C)C[C@]2(C)COC(=O)[C@H]3OC(=O)[C@]4(O)CC[C@@H]1C324
SELFIES: [C][C][Branch1][C][C][C][C@][Branch1][C][C][C][O][C][=Branch1][C][=O][C@H1][O][C][=Branch1][C][=O][C@][Branch1][C][O][C][C][C@@H1][Ring2][Ring1][C][C][Ring1][#Branch2][Ring1][S][Ring1][=Branch1]
InChI: InChI=1S/C15H20O5/c1-12(2)6-13(3)7-19-10(16)9-15(13)8(12)4-5-14(15,18)11(17)20-9/h8-9,18H,4-7H2,1-3H3/t8-,9+,13+,14+,15?/m0/s1
Topological polar surface area: 72.8
XLogP: 1.7