introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a steroid glucuronide anion that is the conjugate base of 4-hydroxyestrone 3-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a steroid glucosiduronic acid anion, a beta-D-glucosiduronate and a monocarboxylic acid anion. It is a conjugate base of a 4-hydroxyestrone 3-O-(beta-D-glucuronide).
IUPAC name: (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(8R,9S,13S,14S)-4-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylate
SMILES: C[C@]12CC[C@@H]3c4ccc(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)c([O-])c4CC[C@H]3[C@@H]1CCC2=O
SELFIES: [C][C@][C][C][C@@H1][C][=C][C][=C][Branch2][Ring1][Branch2][O][C@@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][O][O][C][Branch1][C][O-1][=C][Ring2][Ring1][Ring2][C][C][C@H1][Ring2][Ring1][Branch2][C@@H1][Ring2][Ring1][N][C][C][C][Ring2][Ring1][#C][=O]
InChI: InChI=1S/C24H30O9/c1-24-9-8-11-10-4-6-15(32-23-20(29)18(27)19(28)21(33-23)22(30)31)17(26)13(10)3-2-12(11)14(24)5-7-16(24)25/h4,6,11-12,14,18-21,23,26-29H,2-3,5,7-9H2,1H3,(H,30,31)/p-1/t11-,12-,14+,18+,19+,20-,21+,23-,24+/m1/s1
Topological polar surface area: 157.0
XLogP: 2.3
The molecule is a 1,2-diacyl-sn-glycerol in which the 1- and 2-acyl groups are specified as palmitoyl and (7Z,10Z,13Z,16Z)-docosatetraenoyl respectively. It has a role as a mouse metabolite. It derives from an all-cis-docosa-7,10,13,16-tetraenoic acid and a hexadecanoic acid.
IUPAC name: [(2S)-1-hexadecanoyloxy-3-hydroxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCC
SELFIES: [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][O][C@@H1][Branch1][Ring1][C][O][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C41H72O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-41(44)46-39(37-42)38-45-40(43)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h11,13,17-18,20-21,24,26,39,42H,3-10,12,14-16,19,22-23,25,27-38H2,1-2H3/b13-11-,18-17-,21-20-,26-24-/t39-/m0/s1
Topological polar surface area: 72.8
XLogP: 14.3
The molecule is a dipeptide obtained by formal condensation of the carboxy group of L-alanine with the alpha-amino group of L-lysine. It has a role as a marine metabolite.
IUPAC name: (2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoic acid
SMILES: C[C@H](N)C(O)=N[C@@H](CCCCN)C(=O)O
SELFIES: [C][C@H1][Branch1][C][N][C][Branch1][C][O][=N][C@@H1][Branch1][=Branch1][C][C][C][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C9H19N3O3/c1-6(11)8(13)12-7(9(14)15)4-2-3-5-10/h6-7H,2-5,10-11H2,1H3,(H,12,13)(H,14,15)/t6-,7-/m0/s1
Topological polar surface area: 118.0
XLogP: -3.5
The molecule is a sulfonamide that is benzene-1,3-disulfonamide in which the hydrogens at positions 4 and 5 are substituted by chlorine. An oral carbonic anhydrase inhibitor, it partially suppresses the secretion (inflow) of aqueous humor in the eye and so reduces intraocular pressure. It is used for the treatment of glaucoma. It has a role as an EC 4.2.1.1 (carbonic anhydrase) inhibitor, an antiglaucoma drug and an ophthalmology drug. It is a sulfonamide and a dichlorobenzene.
IUPAC name: 4,5-dichlorobenzene-1,3-disulfonamide
SMILES: NS(=O)(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1
SELFIES: [N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Ring1][N]
InChI: InChI=1S/C6H6Cl2N2O4S2/c7-4-1-3(15(9,11)12)2-5(6(4)8)16(10,13)14/h1-2H,(H2,9,11,12)(H2,10,13,14)
Topological polar surface area: 137.0
XLogP: 0.3
The molecule is a D-alanine derivative arising from reductive N-alkylation of D-alanine by pyridoxal-5-phosphate. It has a role as an epitope. It is a D-alanine derivative, a D-alpha-amino acid, a monohydroxypyridine and a phosphate monoester. It derives from a pyridoxal. It is a conjugate acid of a N-(5'-phosphonatopyridoxyl)-D-alaninate(2-). It is an enantiomer of a N-(5'-phosphopyridoxyl)-L-alanine.
IUPAC name: (2R)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]propanoic acid
SMILES: Cc1ncc(COP(=O)(O)O)c(CN[C@H](C)C(=O)O)c1O
SELFIES: [C][C][=N][C][=C][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][Branch1][N][C][N][C@H1][Branch1][C][C][C][=Branch1][C][=O][O][=C][Ring2][Ring1][Ring1][O]
InChI: InChI=1S/C11H17N2O7P/c1-6-10(14)9(4-13-7(2)11(15)16)8(3-12-6)5-20-21(17,18)19/h3,7,13-14H,4-5H2,1-2H3,(H,15,16)(H2,17,18,19)/t7-/m1/s1
Topological polar surface area: 149.0
XLogP: -3.4
The molecule is an ammonium ion that is obtained by protonation of the pyrrolidine nitrogen of eletriptan. It is a conjugate acid of an eletriptan.
IUPAC name: 5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-1-ium-2-yl]methyl]-1H-indole
SMILES: CN1CCC[C@@H]1CC1=C[NH2+]c2ccc(CCS(=O)(=O)c3ccccc3)cc21
SELFIES: [C][N][C][C][C][C@@H1][Ring1][Branch1][C][C][=C][NH2+1][C][=C][C][=C][Branch2][Ring1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][P][Ring2][Ring1][Ring2]
InChI: InChI=1S/C22H26N2O2S/c1-24-12-5-6-19(24)15-18-16-23-22-10-9-17(14-21(18)22)11-13-27(25,26)20-7-3-2-4-8-20/h2-4,7-10,14,16,19,23H,5-6,11-13,15H2,1H3/p+1/t19-/m1/s1
Topological polar surface area: 62.8
XLogP: 4.1
The molecule is a kaempferol O-glucoside that is the 2''-acetyl derivative of astragalin (kaempferol 3-O-glucoside). Isolated from the aerial parts of Delphinium staphisagria, it exhibits trypanocidal activity. It has a role as a trypanocidal drug and a plant metabolite. It is a trihydroxyflavone, an acetate ester, a beta-D-glucoside, a monosaccharide derivative and a kaempferol O-glucoside. It derives from a kaempferol 3-O-beta-D-glucoside.
IUPAC name: [(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate
SMILES: CC(=O)O[C@H]1[C@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)O[C@H](CO)[C@@H](O)[C@@H]1O
SELFIES: [C][C][=Branch1][C][=O][O][C@H1][C@H1][Branch2][Ring2][Branch1][O][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][Ring2][Ring1][Ring1][=O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][=C][O]
InChI: InChI=1S/C23H22O12/c1-9(25)32-22-19(31)17(29)15(8-24)34-23(22)35-21-18(30)16-13(28)6-12(27)7-14(16)33-20(21)10-2-4-11(26)5-3-10/h2-7,15,17,19,22-24,26-29,31H,8H2,1H3/t15-,17-,19+,22-,23+/m1/s1
Topological polar surface area: 192.0
XLogP: 1.3
The molecule is a sesquiterpene lactone that is the C-8 epimer of inuviscolide. It has been isolated from the aerial parts of Inula hupehensis. It has a role as an anti-inflammatory agent and a plant metabolite. It is a gamma-lactone, an organic heterotricyclic compound, a sesquiterpene lactone and a tertiary alcohol.
IUPAC name: (3aR,5aS,8R,8aR,9aR)-8-hydroxy-8-methyl-1,5-dimethylidene-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-2-one
SMILES: C=C1C[C@H]2OC(=O)C(=C)[C@H]2C[C@@H]2[C@@H]1CC[C@@]2(C)O
SELFIES: [C][=C][C][C@H1][O][C][=Branch1][C][=O][C][=Branch1][C][=C][C@H1][Ring1][#Branch1][C][C@@H1][C@@H1][Ring1][N][C][C][C@@][Ring1][Branch1][Branch1][C][C][O]
InChI: InChI=1S/C15H20O3/c1-8-6-13-11(9(2)14(16)18-13)7-12-10(8)4-5-15(12,3)17/h10-13,17H,1-2,4-7H2,3H3/t10-,11-,12-,13-,15-/m1/s1
Topological polar surface area: 46.5
XLogP: 1.8
The molecule is a flavanone glycoside that is (+)-taxifolin substituted by a beta-D-xylopyranosyl residue at position 3. It has a role as a metabolite. It is a beta-D-xyloside, a member of 3'-hydroxyflavanones, a flavanone glycoside, a monosaccharide derivative and a tetrahydroxyflavanone. It derives from a (+)-taxifolin and a beta-D-xylose.
IUPAC name: (2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3-dihydrochromen-4-one
SMILES: O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O
SELFIES: [O][=C][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][C@H1][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C@H1][Ring2][Ring1][Ring2][O][C@@H1][O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][Branch2][O]
InChI: InChI=1S/C20H20O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17-26,28H,6H2/t12-,15+,17-,18-,19+,20+/m1/s1
Topological polar surface area: 186.0
XLogP: 0.0
The molecule is an alkane that is butane substituted by a methyl group at positions 2 and 3. It is an alkane and a volatile organic compound. It derives from a hydride of a butane.
IUPAC name: 2,3-dimethylbutane
SMILES: CC(C)C(C)C
SELFIES: [C][C][Branch1][C][C][C][Branch1][C][C][C]
InChI: InChI=1S/C6H14/c1-5(2)6(3)4/h5-6H,1-4H3
Topological polar surface area: 0.0
XLogP: 3.4
The molecule is a resin glycoside that is the tetrasaccharide derivative of jalapinolic acid. It has been isolated from Ipomoea batatas. It has a role as a metabolite. It is a cinnamate ester, a macrocyclic lactone, a resin glycoside, a tetrasaccharide derivative, a dodecanoate ester and a decanoate ester. It derives from a trans-cinnamic acid and a jalapinolic acid.
IUPAC name: [(2S,3R,4R,5R,6S)-6-[(2S,3S,4S,5R,6S)-4-decanoyloxy-5-hydroxy-2-methyl-6-[[(1S,3R,4S,5R,6R,8R,10S,22S,23S,24S,26R)-4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl]oxy]oxan-3-yl]oxy-4-hydroxy-2-methyl-5-[(E)-3-phenylprop-2-enoyl]oxyoxan-3-yl] dodecanoate
SMILES: CCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@@H](OC(=O)/C=C/c2ccccc2)[C@H](O[C@@H]2[C@@H](OC(=O)CCCCCCCCC)[C@@H](O)[C@H](O[C@@H]3[C@H]4OC(=O)CCCCCCCCC[C@H](CCCCC)O[C@@H]5O[C@H](C)[C@H](O)[C@H](O)[C@H]5O[C@H](O[C@H]3C)[C@@H]4O)O[C@H]2C)O[C@H]1C
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][S][O][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch2][#Branch1][N][O][C@@H1][C@@H1][Branch1][#C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C@@H1][Branch1][C][O][C@H1][Branch2][Branch1][O][O][C@@H1][C@H1][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C@H1][Branch1][=Branch1][C][C][C][C][C][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][Branch1][#Branch1][O][C@H1][Ring2][Ring2][C][C][C@@H1][Ring2][Ring2][Ring1][O][O][C@H1][Ring2][Branch1][=Branch2][C][O][C@H1][Ring2][=Branch1][=N][C]
InChI: InChI=1S/C71H116O21/c1-8-11-14-16-18-19-23-27-34-41-52(72)86-61-47(5)84-71(67(58(61)78)89-55(75)45-44-50-37-31-29-32-38-50)91-63-49(7)82-68(59(79)65(63)88-54(74)42-35-26-21-17-15-12-9-2)90-62-48(6)83-69-60(80)64(62)87-53(73)43-36-28-24-20-22-25-33-40-51(39-30-13-10-3)85-70-66(92-69)57(77)56(76)46(4)81-70/h29,31-32,37-38,44-49,51,56-71,76-80H,8-28,30,33-36,39-43H2,1-7H3/b45-44+/t46-,47+,48+,49+,51+,56+,57+,58-,59-,60-,61+,62+,63+,64+,65+,66-,67-,68+,69+,70+,71+/m1/s1
Topological polar surface area: 280.0
XLogP: 14.7
The molecule is a sulfonium compound that is a tautomer of S-methyl-L-methionine, arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is a tautomer of a S-methyl-L-methionine.
IUPAC name: (2S)-2-azaniumyl-4-dimethylsulfoniobutanoate
SMILES: C[S+](C)CC[C@H](N)C(=O)O
SELFIES: [C][S+1][Branch1][C][C][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H13NO2S/c1-10(2)4-3-5(7)6(8)9/h5H,3-4,7H2,1-2H3/p+1/t5-/m0/s1
Topological polar surface area: 68.8
XLogP: -1.7
The molecule is the hemi-aminal resulting from the condensation of the erythromycin derivative (9S)-erythromycyclamine with 2-(2-methoxyethoxy)acetaldehyde. As the oxazine ring containing the hemi-aminal group is unstable under both acidic and alkaline conditions, dirithromycin functions as a more lipid-soluble prodrug for (9S)-erythromycyclamine. Administered as enteric coated tablets to protect it from acid catalysed hydrolysis in the stomach, it is used to treat respiratory tract, skin, and soft tissue infections caused by susceptible organisms. It has a role as a prodrug.
IUPAC name: (1R,2R,3R,6R,7S,8S,9R,10R,12R,13S,15R,17S)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,10-dihydroxy-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-15-(2-methoxyethoxymethyl)-2,6,8,10,12,17-hexamethyl-4,16-dioxa-14-azabicyclo[11.3.1]heptadecan-5-one
SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@@H]2N[C@@H](COCCOC)O[C@H]([C@H]2C)[C@]1(C)O
SELFIES: [C][C][C@H1][O][C][=Branch1][C][=O][C@H1][Branch1][C][C][C@@H1][Branch2][Ring1][#Branch1][O][C@H1][C][C@@][Branch1][C][C][Branch1][Ring1][O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][O][Ring1][O][C@H1][Branch1][C][C][C@@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][C][C][C][C@H1][Branch1][=Branch1][N][Branch1][C][C][C][C@H1][Ring1][#Branch2][O][C@][Branch1][C][C][Branch1][C][O][C][C@@H1][Branch1][C][C][C@@H1][N][C@@H1][Branch1][#Branch1][C][O][C][C][O][C][O][C@H1][Branch1][Branch1][C@H1][Ring1][N][C][C@][Ring2][Branch1][=Branch1][Branch1][C][C][O]
InChI: InChI=1S/C42H78N2O14/c1-15-29-42(10,49)37-24(4)32(43-30(56-37)21-52-17-16-50-13)22(2)19-40(8,48)36(58-39-33(45)28(44(11)12)18-23(3)53-39)25(5)34(26(6)38(47)55-29)57-31-20-41(9,51-14)35(46)27(7)54-31/h22-37,39,43,45-46,48-49H,15-21H2,1-14H3/t22-,23-,24+,25+,26-,27+,28+,29-,30-,31+,32+,33-,34+,35+,36-,37-,39+,40-,41-,42-/m1/s1
Topological polar surface area: 196.0
XLogP: 4.2
The molecule is a 3-(cis-5,6-dihydroxycyclohexa-1,3-dienyl)propanoic acid. It is a conjugate acid of a 3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dienyl]propanoate. It is an enantiomer of a 3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]propanoic acid.
IUPAC name: 3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]propanoic acid
SMILES: O=C(O)CCC1=CC=C[C@@H](O)[C@H]1O
SELFIES: [O][=C][Branch1][C][O][C][C][C][=C][C][=C][C@@H1][Branch1][C][O][C@H1][Ring1][#Branch1][O]
InChI: InChI=1S/C9H12O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-3,7,9-10,13H,4-5H2,(H,11,12)/t7-,9+/m1/s1
Topological polar surface area: 77.8
XLogP: -0.7
The molecule is an amino trisaccharide that is 2-acetamido-2-deoxy-alpha-D-glucopyranose in which the hydroxy groups at positions 4 and 6 have been converted into the corresponding 2-acetamido-2-deoxy-alpha-D-glucopyranosy and beta-L-fucopyranosyl derivatives, respectively. It is an amino trisaccharide, a member of acetamides and a glucosamine oligosaccharide.
IUPAC name: N-[(2S,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-[[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]acetamide
SMILES: CC(O)=N[C@@H]1[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)O)[C@@H](CO[C@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)O[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][#Branch2][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][N][=C][Branch1][C][C][O][C@@H1][Branch2][Ring1][Branch1][C][O][C@H1][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O][O][C@@H1][Ring2][Ring2][C][O]
InChI: InChI=1S/C22H38N2O15/c1-6-13(28)17(32)18(33)22(36-6)35-5-10-19(16(31)11(20(34)37-10)23-7(2)26)39-21-12(24-8(3)27)15(30)14(29)9(4-25)38-21/h6,9-22,25,28-34H,4-5H2,1-3H3,(H,23,26)(H,24,27)/t6-,9+,10+,11+,12+,13+,14+,15+,16+,17+,18-,19+,20-,21+,22-/m0/s1
Topological polar surface area: 266.0
XLogP: -5.8
The molecule is a hydroxyoctadecanoic acid in which the hydroxy substituent is located at position 13. It is a conjugate acid of a 13-hydroxyoctadecanoate.
IUPAC name: 13-hydroxyoctadecanoic acid
SMILES: CCCCCC(O)CCCCCCCCCCCC(=O)O
SELFIES: [C][C][C][C][C][C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C18H36O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h17,19H,2-16H2,1H3,(H,20,21)
Topological polar surface area: 57.5
XLogP: 6.3
The molecule is a monocarboxylic acid that is (1-methylpyrrol-2-yl)acetic acid substituted at position 5 on the pyrrole ring by a 4-methylbenzoyl group. Used in the form of its sodium salt dihydrate as a nonselective nonsteroidal anti-inflammatory drug. It has a role as a non-steroidal anti-inflammatory drug and an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor. It is a member of pyrroles, a monocarboxylic acid and an aromatic ketone. It is a conjugate acid of a tolmetin(1-).
IUPAC name: 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetic acid
SMILES: Cc1ccc(C(=O)c2ccc(CC(=O)O)n2C)cc1
SELFIES: [C][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][Ring1][=Branch2][C][C][=C][Ring2][Ring1][C]
InChI: InChI=1S/C15H15NO3/c1-10-3-5-11(6-4-10)15(19)13-8-7-12(16(13)2)9-14(17)18/h3-8H,9H2,1-2H3,(H,17,18)
Topological polar surface area: 59.3
XLogP: 2.8
The molecule is a DHET obtained by formal dihydroxylation across the 8,9-double bond of arachidonic acid. It has a role as a mouse metabolite. It is a DHET, a secondary allylic alcohol and a diol. It is a conjugate acid of a (5Z,11Z,14Z)-8,9-dihydroxyicosatrienoate.
IUPAC name: (5Z,11Z,14Z)-8,9-dihydroxyicosa-5,11,14-trienoic acid
SMILES: CCCCC/C=C\C/C=C\CC(O)C(O)C/C=C\CCCC(=O)O
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][C][Branch1][C][O][C][Branch1][C][O][C][/C][=C][\C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C20H34O4/c1-2-3-4-5-6-7-8-9-12-15-18(21)19(22)16-13-10-11-14-17-20(23)24/h6-7,9-10,12-13,18-19,21-22H,2-5,8,11,14-17H2,1H3,(H,23,24)/b7-6-,12-9-,13-10-
Topological polar surface area: 77.8
XLogP: 4.4
The molecule is a benzoate ester that is the diester obtained by the formal condensation of two molecules of benzoic acid with the hydroxymethyl group at position 1 and the hydroxy group at position 4 of 1-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetrol the (1S,4R,5S,6S stereoisomer). Isolated from the leaves of Uvaria kweichowensis, it exhibits antitumour activity. It has a role as a metabolite and an antineoplastic agent. It is a benzoate ester and a triol. It derives from a hydride of a cyclohexene.
IUPAC name: [(1R,4S,5S,6S)-4-benzoyloxy-1,5,6-trihydroxycyclohex-2-en-1-yl]methyl benzoate
SMILES: O=C(OC[C@]1(O)C=C[C@H](OC(=O)c2ccccc2)[C@@H](O)[C@@H]1O)c1ccccc1
SELFIES: [O][=C][Branch2][Ring1][P][O][C][C@][Branch1][C][O][C][=C][C@H1][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch1][C][O][C@@H1][Ring1][P][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C21H20O7/c22-17-16(28-20(25)15-9-5-2-6-10-15)11-12-21(26,18(17)23)13-27-19(24)14-7-3-1-4-8-14/h1-12,16-18,22-23,26H,13H2/t16-,17+,18-,21+/m0/s1
Topological polar surface area: 113.0
XLogP: 1.5
The molecule is a bianthracene homodimer composed of two nataloe-emodin moieties linked by an aryl-aryl bond. It is a secondary metabolite isolated from the fungal tomato pathogen Cladosporium fulvum. It has a role as a biological pigment and a fungal metabolite. It is a trihydroxyanthraquinone, a polyphenol and a member of bianthracenes. It derives from a nataloe-emodin. It is a conjugate acid of a cladofulvin(2-).
IUPAC name: 1,7,8-trihydroxy-3-methyl-2-(4,5,6-trihydroxy-2-methyl-9,10-dioxoanthracen-1-yl)anthracene-9,10-dione
SMILES: Cc1cc2c(c(O)c1-c1c(C)cc(O)c3c1C(=O)c1ccc(O)c(O)c1C3=O)C(=O)c1c(ccc(O)c1O)C2=O
SELFIES: [C][C][=C][C][=C][Branch2][Ring2][N][C][Branch1][C][O][=C][Ring1][#Branch1][C][=C][Branch1][C][C][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][Ring1][=N][=O][C][=Branch1][C][=O][C][=C][Branch1][O][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][O][C][Ring2][Ring2][Ring2][=O]
InChI: InChI=1S/C30H18O10/c1-9-7-13-21(29(39)19-11(24(13)34)3-5-14(31)26(19)36)28(38)18(9)17-10(2)8-16(33)22-23(17)25(35)12-4-6-15(32)27(37)20(12)30(22)40/h3-8,31-33,36-38H,1-2H3
Topological polar surface area: 190.0
XLogP: 5.1
The molecule is an N-acylpiperazine that is piperazine in which each of the nitrogens has been acylated by a 3-bromopropionoyl group. An anti-cancer drug. It has a role as an antineoplastic agent and an alkylating agent. It is a N-acylpiperazine, a tertiary carboxamide and an organobromine compound.
IUPAC name: 3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one
SMILES: O=C(CCBr)N1CCN(C(=O)CCBr)CC1
SELFIES: [O][=C][Branch1][Ring2][C][C][Br][N][C][C][N][Branch1][Branch2][C][=Branch1][C][=O][C][C][Br][C][C][Ring1][O]
InChI: InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2
Topological polar surface area: 40.6
XLogP: 0.4
The molecule is a methyladenosine compound with two methyl groups attached to N(6) of the adenine nucleobase. It derives from an adenosine.
IUPAC name: (2R,3R,4S,5R)-2-[6-(dimethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILES: CN(C)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
SELFIES: [C][N][Branch1][C][C][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][Branch2][O]
InChI: InChI=1S/C12H17N5O4/c1-16(2)10-7-11(14-4-13-10)17(5-15-7)12-9(20)8(19)6(3-18)21-12/h4-6,8-9,12,18-20H,3H2,1-2H3/t6-,8-,9-,12-/m1/s1
Topological polar surface area: 117.0
XLogP: -0.2
The molecule is a tertiary ammonium ion resulting from the protonation of the tertiary amino group of 10-hydroxycoronaridine. The major species at pH 7.3. It is a conjugate acid of a 10-hydroxycoronaridine.
IUPAC name: methyl (1S,15R,17S,18S)-17-ethyl-7-hydroxy-3-aza-13-azoniapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate
SMILES: CC[C@H]1C[C@H]2CN3CCC4=C([NH2+]c5ccc(O)cc54)[C@](C(=O)OC)(C2)[C@H]13
SELFIES: [C][C][C@H1][C][C@H1][C][N][C][C][C][=C][Branch1][#C][NH2+1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][Ring1][#Branch2][C@][Branch1][#Branch1][C][=Branch1][C][=O][O][C][Branch1][Branch1][C][Ring2][Ring1][Branch1][C@H1][Ring2][Ring1][Branch2][Ring2][Ring1][Ring2]
InChI: InChI=1S/C21H26N2O3/c1-3-13-8-12-10-21(20(25)26-2)18-15(6-7-23(11-12)19(13)21)16-9-14(24)4-5-17(16)22-18/h4-5,9,12-13,19,22,24H,3,6-8,10-11H2,1-2H3/p+1/t12-,13+,19+,21-/m1/s1
Topological polar surface area: 66.8
XLogP: 3.2
The molecule is an aryl sulfate that is 3-methoxytyramine in which the phenolic hydrogen has been replaced by a sulfo group. It is an aryl sulfate, a monomethoxybenzene and a primary amino compound. It derives from a 3-methoxytyramine. It is a tautomer of a 3-methoxytyramine sulfate zwitterion.
IUPAC name: [4-(2-aminoethyl)-2-methoxyphenyl] hydrogen sulfate
SMILES: COc1cc(CCN)ccc1OS(=O)(=O)O
SELFIES: [C][O][C][=C][C][Branch1][Ring2][C][C][N][=C][C][=C][Ring1][=Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O]
InChI: InChI=1S/C9H13NO5S/c1-14-9-6-7(4-5-10)2-3-8(9)15-16(11,12)13/h2-3,6H,4-5,10H2,1H3,(H,11,12,13)
Topological polar surface area: 107.0
XLogP: -2.4