introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a tetrasaccharide composed of three alpha-D-Kdo residues and one acetylated glucosamine residue. It is a partial structure of chlamydial lipopolysaccharide (LPS). It is an amino tetrasaccharide and a glucosamine oligosaccharide.
IUPAC name: (2R,4R,5R,6R)-2-[(2R)-2-[(2R,3R,4R,6R)-6-[(2R,4R,5R,6R)-2-[[(2R,3S,4R,5R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methoxy]-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-5-hydroxyoxan-4-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]-2-hydroxyethoxy]-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid
SMILES: CC(O)=N[C@H]1C(O)O[C@H](CO[C@]2(C(=O)O)C[C@@H](O[C@]3(C(=O)O)C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO[C@]4(C(=O)O)C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O4)O3)[C@@H](O)[C@@H]([C@H](O)CO)O2)[C@@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C][Branch1][C][O][O][C@H1][Branch2][#Branch1][=C][C][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@@H1][Branch2][Branch1][=C][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch2][Ring2][Ring2][C@H1][Branch1][C][O][C][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][C@H1][Branch1][C][O][C][O][O][Ring1][#C][O][Ring2][Ring1][=C][C@@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][C@H1][Branch1][C][O][C][O][O][Ring2][Ring2][=N][C@@H1][Branch1][C][O][C@@H1][Ring2][Branch1][#Branch1][O]
InChI: InChI=1S/C32H51NO27/c1-9(36)33-17-22(46)20(44)16(56-26(17)47)8-55-31(28(50)51)4-15(21(45)24(59-31)13(40)6-35)57-32(29(52)53)3-11(38)19(43)25(60-32)14(41)7-54-30(27(48)49)2-10(37)18(42)23(58-30)12(39)5-34/h10-26,34-35,37-47H,2-8H2,1H3,(H,33,36)(H,48,49)(H,50,51)(H,52,53)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26?,30-,31-,32-/m1/s1
Topological polar surface area: 469.0
XLogP: -8.7
The molecule is a lanosterol ester obtained by formal condensation of the 3-hydroxy group of lanosterol with the carboxy group of hexadecanoic (palmitic) acid.
IUPAC name: [(3S,5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate
SMILES: CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)C3=C(CC[C@H]2C1(C)C)[C@]1(C)CC[C@H]([C@H](C)CCC=C(C)C)[C@@]1(C)CC3
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@][Branch1][C][C][C][=C][Branch1][=N][C][C][C@H1][Ring1][#Branch1][C][Ring1][O][Branch1][C][C][C][C@][Branch1][C][C][C][C][C@H1][Branch1][=N][C@H1][Branch1][C][C][C][C][C][=C][Branch1][C][C][C][C@@][Ring1][=C][Branch1][C][C][C][C][Ring2][Ring1][=Branch2]
InChI: InChI=1S/C46H80O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-26-42(47)48-41-31-32-44(7)38-30-34-45(8)37(36(4)25-23-24-35(2)3)29-33-46(45,9)39(38)27-28-40(44)43(41,5)6/h24,36-37,40-41H,10-23,25-34H2,1-9H3/t36-,37-,40+,41+,44-,45-,46+/m1/s1
Topological polar surface area: 26.3
XLogP: 16.8
The molecule is a 6-O-acyl-D-glucose that is the 6-O-(4-hydroxy-2-methylenebutanoyl) derivative of D-glucopyranose. It has a role as an allergen and a metabolite. It is a 6-O-acyl-D-glucose and a homoallylic alcohol. It derives from a D-glucopyranose.
IUPAC name: [(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 4-hydroxy-2-methylidenebutanoate
SMILES: C=C(CCO)C(=O)OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [C][=C][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][O][C][C@H1][O][C][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O]
InChI: InChI=1S/C11H18O8/c1-5(2-3-12)10(16)18-4-6-7(13)8(14)9(15)11(17)19-6/h6-9,11-15,17H,1-4H2/t6-,7-,8+,9-,11?/m1/s1
Topological polar surface area: 137.0
XLogP: -2.4
The molecule is an organic sodium salt having 2-oxo-3-[(1S)-3-oxo-1-phenylbutyl]-2H-1-benzopyran-4-olate as the counterion (the racemate is warfarin sodium, an anticoagulant drug and rodenticide). It contains a (S)-warfarin(1-). It is an enantiomer of a (R)-warfarin sodium.
IUPAC name: sodium;2-oxo-3-[(1S)-3-oxo-1-phenylbutyl]chromen-4-olate
SMILES: CC(=O)C[C@@H](c1ccccc1)c1c([O-])c2ccccc2oc1=O.[Na+]
SELFIES: [C][C][=Branch1][C][=O][C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][O][=O].[Na+1]
InChI: InChI=1S/C19H16O4.Na/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22;/h2-10,15,21H,11H2,1H3;/q;+1/p-1/t15-;/m0./s1
Topological polar surface area: 66.4
The molecule is an azaphilone that is 7,8-dihydro-6H-isochromene substituted by a hepta-1,3,5-trien-1-yl group at position 3, a [3-hydroxybutanoyl]oxy group at position 7, a methyl group at position 7 and oxo groups at positions 6 and 8 respectively (the 3S,7S stereoisomer). A fungal metabolite, it is isolated from the fermentation broth of Penicillium solitum strain CT2108 and exhibits inhibitory activity against fatty acid synthase as well as fungicidal activity. It has a role as an antimicrobial agent, an antifungal agent, an EC 2.3.1.85 (fatty acid synthase) inhibitor and a Penicillium metabolite. It is an azaphilone, a carboxylic ester, an enone, a cyclic ether, a member of isochromenes and a secondary alcohol.
IUPAC name: [(7S)-3-[(1E,3E,5E)-hepta-1,3,5-trienyl]-7-methyl-6,8-dioxoisochromen-7-yl] (3S)-3-hydroxybutanoate
SMILES: C/C=C/C=C/C=C/C1=CC2=CC(=O)[C@](C)(OC(=O)C[C@H](C)O)C(=O)C2=CO1
SELFIES: [C][/C][=C][/C][=C][/C][=C][/C][=C][C][=C][C][=Branch1][C][=O][C@][Branch1][C][C][Branch1][N][O][C][=Branch1][C][=O][C][C@H1][Branch1][C][C][O][C][=Branch1][C][=O][C][Ring1][S][=C][O][Ring2][Ring1][Ring2]
InChI: InChI=1S/C21H22O6/c1-4-5-6-7-8-9-16-11-15-12-18(23)21(3,20(25)17(15)13-26-16)27-19(24)10-14(2)22/h4-9,11-14,22H,10H2,1-3H3/b5-4+,7-6+,9-8+/t14-,21-/m0/s1
Topological polar surface area: 89.9
XLogP: 2.3
The molecule is a monocarboxylic acid amide resulting from the formal condensation of the carboxy group of m-toluic acid with the nitrogen of diethylamine. First developed by the U.S. Army in 1946 for use by military personnel in insect-infested areas, it is the most widely used insect repellent worldwide. It has a role as an insect repellent, an environmental contaminant and a xenobiotic. It is a monocarboxylic acid amide and a member of benzamides. It derives from a m-toluic acid.
IUPAC name: N,N-diethyl-3-methylbenzamide
SMILES: CCN(CC)C(=O)c1cccc(C)c1
SELFIES: [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3
Topological polar surface area: 20.3
XLogP: 2.0
The molecule is an aromatic ketone that is propanone substituted by a 3,4-dimethoxyphenyl group at position 1, a hydroxy group at position 3 and a 2-methoxyphenoxy group at position 2 respectively. It is an aromatic ketone, a dimethoxybenzene and a primary alcohol.
IUPAC name: 1-(3,4-dimethoxyphenyl)-3-hydroxy-2-(2-methoxyphenoxy)propan-1-one
SMILES: COc1ccc(C(=O)C(CO)Oc2ccccc2OC)cc1OC
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][Ring2][Ring1][Ring2][O][C]
InChI: InChI=1S/C18H20O6/c1-21-13-6-4-5-7-15(13)24-17(11-19)18(20)12-8-9-14(22-2)16(10-12)23-3/h4-10,17,19H,11H2,1-3H3
Topological polar surface area: 74.2
XLogP: 2.6
The molecule is a member of the class of pyrazoles that is 1H-pyrazole with methyl and carboxylic acid group substituents at positions 3 and 4 respectively. It has a role as a metabolite. It is a member of pyrazoles and a monocarboxylic acid. It derives from a hydride of a 1H-pyrazole.
IUPAC name: 5-methyl-1H-pyrazole-4-carboxylic acid
SMILES: Cc1n[nH]cc1C(=O)O
SELFIES: [C][C][=N][NH1][C][=C][Ring1][Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H6N2O2/c1-3-4(5(8)9)2-6-7-3/h2H,1H3,(H,6,7)(H,8,9)
Topological polar surface area: 66.0
XLogP: 0.1
The molecule is an O,2,3-trimethyltyrosine that has D-configuration at the 2-position. It is an O,2,3-trimethyltyrosine and a D-tyrosine derivative. It is an enantiomer of a L-O,2,3-trimethyltyrosine.
IUPAC name: (2R)-2-amino-3-(4-methoxy-2,3-dimethylphenyl)propanoic acid
SMILES: COc1ccc(C[C@@H](N)C(=O)O)c(C)c1C
SELFIES: [C][O][C][=C][C][=C][Branch1][O][C][C@@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][=C][Ring1][=N][C]
InChI: InChI=1S/C12H17NO3/c1-7-8(2)11(16-3)5-4-9(7)6-10(13)12(14)15/h4-5,10H,6,13H2,1-3H3,(H,14,15)/t10-/m1/s1
Topological polar surface area: 72.6
XLogP: -0.7
The molecule is an N-acetyl-L-amino acid that is L-alanine in which one of the hydrogens attached to the nitrogen is replaced by an acetyl group. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a L-alanine derivative and a N-acetyl-L-amino acid. It is a conjugate acid of a N-acetyl-L-alaninate.
IUPAC name: (2S)-2-acetamidopropanoic acid
SMILES: CC(O)=N[C@@H](C)C(=O)O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9)/t3-/m0/s1
Topological polar surface area: 66.4
XLogP: -0.9
The molecule is a monovalent inorganic anion obtained by deprotonation of one of the two OH groups in chromic acid. It is a chromium oxoanion and a monovalent inorganic anion. It is a conjugate base of a chromic acid. It is a conjugate acid of a chromate(2-).
IUPAC name: hydroxy-oxido-dioxochromium
SMILES: [Cr+].[O-].[OH-].[O].[O]
SELFIES: [Cr+1].[O-1].[OH1-1].[OH0].[OH0]
InChI: InChI=1S/Cr.H2O.3O/h;1H2;;;/q+1;;;;-1/p-1
Topological polar surface area: 77.4
The molecule is trianion of quercetin 3,3',7-trissulfate arising from deprotonation of the three sulfate OH groups. It is a flavonoid oxoanion and an aryl sulfate oxoanion. It is a conjugate base of a quercetin 3,3',7-trissulfate. It is a conjugate acid of a quercetin 3,3',7-trissulfate(4-).
IUPAC name: [2-hydroxy-5-(5-hydroxy-4-oxo-3,7-disulfonatooxychromen-2-yl)phenyl] sulfate
SMILES: O=c1c(OS(=O)(=O)O)c(-c2ccc([O-])c(OS(=O)(=O)O)c2)oc2cc(OS(=O)(=O)[O-])cc([O-])c12
SELFIES: [O][=C][C][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][Branch2][Ring1][#Branch1][C][=C][C][=C][Branch1][C][O-1][C][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][Ring1][N][O][C][=C][C][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][C][Branch1][C][O-1][=C][Ring2][Ring1][P][Ring1][N]
InChI: InChI=1S/C15H10O16S3/c16-8-2-1-6(3-10(8)30-33(22,23)24)14-15(31-34(25,26)27)13(18)12-9(17)4-7(5-11(12)28-14)29-32(19,20)21/h1-5,16-17H,(H,19,20,21)(H,22,23,24)(H,25,26,27)/p-3
Topological polar surface area: 291.0
XLogP: 0.1
The molecule is a member of the class of bryostatins that is (17E)-2-oxooxacyclohexacos-17-ene which is substituted by hydroxy groups at positions 4, 10, and 20; an acetoxy group at position 8; methyl groups at positions 9, 9, 18, and 19; 2-methoxy-2-oxoethylidene groups at positions 14 and 24; an (E,E)-octa-2,4-dienoyloxy group at position 21; and with oxygen bridges linking positions 6 to 10, 12 to 16, and 20 to 24. It is one of the most abundant member of the class of bryostatins. It has a role as a marine metabolite, a protein kinase C agonist, an alpha-secretase activator, an antineoplastic agent and an anti-HIV-1 agent. It is a member of bryostatins, an acetate ester, a methyl ester, an enoate ester, a cyclic hemiketal, an organic heterotetracyclic compound and a secondary alcohol.
IUPAC name: [(1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-acetyloxy-1,11,21-trihydroxy-17-[(1R)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] (2E,4E)-octa-2,4-dienoate
SMILES: CCC/C=C/C=C/C(=O)O[C@H]1/C(=C/C(=O)OC)C[C@H]2C[C@H]([C@@H](C)O)OC(=O)C[C@H](O)C[C@@H]3C[C@H](OC(C)=O)C(C)(C)[C@](O)(C[C@@H]4C/C(=C/C(=O)OC)C[C@H](/C=C/C(C)(C)[C@]1(O)O2)O4)O3
SELFIES: [C][C][C][/C][=C][/C][=C][/C][=Branch1][C][=O][O][C@H1][/C][=Branch1][Branch2][=C][/C][=Branch1][C][=O][O][C][C][C@H1][C][C@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][O][C][=Branch1][C][=O][C][C@H1][Branch1][C][O][C][C@@H1][C][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][Branch1][C][C][Branch1][C][C][C@][Branch1][C][O][Branch2][Ring2][O][C][C@@H1][C][/C][=Branch1][Branch2][=C][/C][=Branch1][C][=O][O][C][C][C@H1][Branch2][Ring1][Branch1][/C][=C][/C][Branch1][C][C][Branch1][C][C][C@][Ring2][Branch1][C][Branch1][C][O][O][Ring2][Ring2][N][O][Ring2][Ring1][Ring1][O][Ring2][Ring1][P]
InChI: InChI=1S/C47H68O17/c1-10-11-12-13-14-15-39(51)62-43-31(22-41(53)58-9)21-34-25-37(28(2)48)61-42(54)24-32(50)23-35-26-38(59-29(3)49)45(6,7)46(55,63-35)27-36-19-30(20-40(52)57-8)18-33(60-36)16-17-44(4,5)47(43,56)64-34/h12-17,20,22,28,32-38,43,48,50,55-56H,10-11,18-19,21,23-27H2,1-9H3/b13-12+,15-14+,17-16+,30-20+,31-22+/t28-,32-,33+,34+,35-,36+,37-,38+,43+,46+,47-/m1/s1
Topological polar surface area: 240.0
XLogP: 4.0
The molecule is a 1,2-glycol compound produced via reaction of ethylene oxide with water. It has a role as a metabolite, a toxin, a solvent and a mouse metabolite. It is a glycol and an ethanediol.
IUPAC name: ethane-1,2-diol
SMILES: OCCO
SELFIES: [O][C][C][O]
InChI: InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2
Topological polar surface area: 40.5
XLogP: -1.4
The molecule is an androstane sulfate that is 5alpha-androstan-3alpha,17beta-diol in which the hydroxy hydrogen at position 17 has been replaced by a sulfo group. It is an androstane sulfate and a 3alpha-hydroxy steroid. It is a conjugate acid of a (3alpha,5alpha,17beta)-3-hydroxyandrostan-17-yl sulfate(1-).
IUPAC name: [(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] hydrogen sulfate
SMILES: C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OS(=O)(=O)O)CC[C@@H]12
SELFIES: [C][C@][C][C][C@@H1][Branch1][C][O][C][C@@H1][Ring1][#Branch1][C][C][C@@H1][C@@H1][Ring1][O][C][C][C@][Branch1][C][C][C@@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C][C][C@@H1][Ring1][#C][Ring1][O]
InChI: InChI=1S/C19H32O5S/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(24-25(21,22)23)19(15,2)10-8-16(14)18/h12-17,20H,3-11H2,1-2H3,(H,21,22,23)/t12-,13+,14-,15-,16-,17-,18-,19-/m0/s1
Topological polar surface area: 92.2
XLogP: 3.8
The molecule is a thiamine phosphate. It has a role as a human metabolite. It is a conjugate base of a thiamine(1+) monophosphate(1-).
IUPAC name: 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl phosphate
SMILES: Cc1ncc(C[n+]2csc(CCOP(=O)([O-])[O-])c2C)c(=N)[nH]1
SELFIES: [C][C][=N][C][=C][Branch2][Ring1][#Branch1][C][N+1][=C][S][C][Branch1][N][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][=C][Ring1][N][C][C][=Branch1][C][=N][NH1][Ring2][Ring1][Branch1]
InChI: InChI=1S/C12H17N4O4PS/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19)/p-1
Topological polar surface area: 156.0
XLogP: -0.2
The molecule is a lignan isolated from the seeds of Crataegus pinnatifida. It has a role as a plant metabolite. It is a member of benzofurans, a dimethoxybenzene, a primary alcohol, an aldehyde and a lignan.
IUPAC name: (E)-3-[2-[4-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3,5-dimethoxyphenyl]-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enal
SMILES: COc1cc(C(O)C(CO)Oc2c(OC)cc(C3Oc4c(OC)cc(/C=C/C=O)cc4C3CO)cc2OC)ccc1O
SELFIES: [C][O][C][=C][C][Branch2][Branch1][=Branch1][C][Branch1][C][O][C][Branch1][Ring1][C][O][O][C][=C][Branch1][Ring1][O][C][C][=C][Branch2][Ring1][#Branch2][C][O][C][=C][Branch1][Ring1][O][C][C][=C][Branch1][Branch1][/C][=C][/C][=O][C][=C][Ring1][N][C][Ring1][#C][C][O][C][=C][Ring2][Ring1][=Branch2][O][C][=C][C][=C][Ring2][Ring2][#Branch1][O]
InChI: InChI=1S/C31H34O11/c1-37-23-12-18(7-8-22(23)35)28(36)27(16-34)41-31-25(39-3)13-19(14-26(31)40-4)29-21(15-33)20-10-17(6-5-9-32)11-24(38-2)30(20)42-29/h5-14,21,27-29,33-36H,15-16H2,1-4H3/b6-5+
Topological polar surface area: 153.0
XLogP: 2.2
The molecule is a long-chain fatty alcohol that is tetradecan-1-ol bearing a methyl substituent at position 13. It is a long-chain primary fatty alcohol and a fatty alcohol 15:0.
IUPAC name: 13-methyltetradecan-1-ol
SMILES: CC(C)CCCCCCCCCCCCO
SELFIES: [C][C][Branch1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O]
InChI: InChI=1S/C15H32O/c1-15(2)13-11-9-7-5-3-4-6-8-10-12-14-16/h15-16H,3-14H2,1-2H3
Topological polar surface area: 20.2
XLogP: 6.5
The molecule is a phospholipid that is the hexadecyl monoester of phosphocholine. It has a role as an antineoplastic agent, an antiprotozoal drug, an antifungal agent, an immunomodulator, an anti-inflammatory agent, an apoptosis inducer, a protein kinase inhibitor and an anticoronaviral agent. It is a member of phosphocholines and a phospholipid.
IUPAC name: hexadecyl 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C21H46NO4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-25-27(23,24)26-21-19-22(2,3)4/h5-21H2,1-4H3
Topological polar surface area: 58.6
XLogP: 6.7
The molecule is a metallochlorin that is ferroheme b which is cis-dihydroxylated at positions 5 and 6. It has a role as a cofactor. It is a dicarboxylic acid, a ferroheme, a metallochlorin, a tertiary alcohol and a diol. It derives from a ferroheme b. It is a conjugate acid of a heme d cis-diol(2-).
IUPAC name: 3-[(17S,18R)-18-(2-carboxyethyl)-8,13-bis(ethenyl)-17,18-dihydroxy-3,7,12,17-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid;iron
SMILES: C=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[n-]c(cc1n2)c(C)c5C=C)[C@](C)(O)[C@@]4(O)CCC(=O)O)c(CCC(=O)[O-])c3C.[Fe]
SELFIES: [C][=C][C][=C][Branch1][C][C][C][=C][C][NH1][C][Branch2][Branch1][Ring2][C][=C][N][=C][Branch2][Ring1][Branch2][C][=C][N-1][C][=Branch1][=Branch2][=C][C][Ring2][Ring1][C][=N][Ring1][S][C][Branch1][C][C][=C][Ring1][=Branch2][C][=C][C@][Branch1][C][C][Branch1][C][O][C@@][Ring2][Ring1][Ring1][Branch1][C][O][C][C][C][=Branch1][C][=O][O][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Ring2][Ring2][Ring2][C].[Fe]
InChI: InChI=1S/C34H36N4O6.Fe/c1-7-20-17(3)23-13-24-19(5)22(9-10-31(39)40)28(37-24)16-30-34(44,12-11-32(41)42)33(6,43)29(38-30)15-27-21(8-2)18(4)25(36-27)14-26(20)35-23;/h7-8,13-16,43-44H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/p-2/t33-,34+;/m0./s1
Topological polar surface area: 142.0
The molecule is a carbohydrate-containing antibiotic isolated from the culture broth of Streptomyces sp.MK277-AF1. It exhibits potent antibacterial activity against several Gram-positive bacterial strains and is also found to be cytotoxic against a number of tumour cell lines. It has a role as a metabolite, an antibacterial agent and an antineoplastic agent. It is a carbopolycyclic compound, a glycoside, a member of pyrans, a carbohydrate-containing antibiotic, a member of phenols, an enol, a benzoate ester, a member of p-quinones and a tertiary alpha-hydroxy ketone. It derives from a 3,6-dimethylsalicylic acid.
IUPAC name: [(2S,3R,4R,6S)-6-[(2R,3S,6S)-6-[[(1S,4aS,12aR)-3-acetyl-4,4a,6,12a-tetrahydroxy-9-methoxy-11-methyl-2,5,7,10-tetraoxo-1,12-dihydrotetracen-1-yl]oxy]-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 2-hydroxy-3,6-dimethylbenzoate
SMILES: COC1=CC(=O)c2c(O)c3c(c(C)c2C1=O)C[C@@]1(O)[C@H](O[C@H]2CC[C@H](O[C@H]4C[C@@](C)(O)[C@H](OC(=O)c5c(C)ccc(C)c5O)[C@H](C)O4)[C@@H](C)O2)C(=O)C(C(C)=O)=C(O)[C@@]1(O)C3=O
SELFIES: [C][O][C][=C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][N][C][Branch1][C][C][=C][Ring1][Branch2][C][Ring1][=N][=O][C][C@@][Branch1][C][O][C@H1][Branch2][Branch1][O][O][C@H1][C][C][C@H1][Branch2][Ring2][O][O][C@H1][C][C@@][Branch1][C][C][Branch1][C][O][C@H1][Branch2][Ring1][Branch1][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][O][C@H1][Branch1][C][C][O][Ring2][Ring1][Branch1][C@@H1][Branch1][C][C][O][Ring2][Ring1][=N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Branch1][C][O][C@@][Ring2][Ring2][#Branch2][Branch1][C][O][C][Ring2][Branch1][Ring2][=O]
InChI: InChI=1S/C44H48O18/c1-16-9-10-17(2)33(47)28(16)41(53)62-39-21(6)59-27(15-42(39,7)54)60-24-11-12-26(58-20(24)5)61-40-36(50)30(19(4)45)37(51)44(56)38(52)31-22(14-43(40,44)55)18(3)29-32(35(31)49)23(46)13-25(57-8)34(29)48/h9-10,13,20-21,24,26-27,39-40,47,49,51,54-56H,11-12,14-15H2,1-8H3/t20-,21+,24+,26+,27+,39-,40-,42-,43-,44-/m1/s1
Topological polar surface area: 279.0
XLogP: 3.8
The molecule is a dipeptide resulting from the formal condensation of the carboxy group of N-benzyloxycarbonyl-L-valine with the amino group of L-phenylalanine aldehyde. It is a potent cell-permeable inhibitor of calpain I and II, and is also a gamma-secretase inhibitor. It has a role as an EC 3.4.22.53 (calpain-2) inhibitor, an EC 3.4.22.52 (calpain-1) inhibitor, an EC 3.4.23.46 (memapsin 2) inhibitor, an antileishmanial agent and an apoptosis inhibitor. It is an aldehyde, a dipeptide and a carbamate ester.
IUPAC name: benzyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]butan-2-yl]carbamate
SMILES: CC(C)[C@H](N=C(O)OCc1ccccc1)C(O)=N[C@H](C=O)Cc1ccccc1
SELFIES: [C][C][Branch1][C][C][C@H1][Branch1][S][N][=C][Branch1][C][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][=N][C@H1][Branch1][Ring1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C22H26N2O4/c1-16(2)20(24-22(27)28-15-18-11-7-4-8-12-18)21(26)23-19(14-25)13-17-9-5-3-6-10-17/h3-12,14,16,19-20H,13,15H2,1-2H3,(H,23,26)(H,24,27)/t19-,20-/m0/s1
Topological polar surface area: 84.5
XLogP: 2.7
The molecule is a steroid sulfate oxoanion obtained by deprotonation of the sulfo group of (24S)-hydroxycholesterol 3-sulfate. It is a conjugate base of a (24S)-hydroxycholesterol 3-sulfate.
IUPAC name: [(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate
SMILES: CC(C)[C@@H](O)CC[C@@H](C)[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][C][C@@H1][Branch1][C][O][C][C][C@@H1][Branch1][C][C][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-1][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/C27H46O5S/c1-17(2)25(28)11-6-18(3)22-9-10-23-21-8-7-19-16-20(32-33(29,30)31)12-14-26(19,4)24(21)13-15-27(22,23)5/h7,17-18,20-25,28H,6,8-16H2,1-5H3,(H,29,30,31)/p-1/t18-,20+,21+,22-,23+,24+,25+,26+,27-/m1/s1
Topological polar surface area: 95.0
XLogP: 6.6
The molecule is a beta-diketone that is pentane in which the hydrogens at positions 2 and 4 are replaced by oxo groups. It is a conjugate acid of an acetylacetonate.
IUPAC name: pentane-2,4-dione
SMILES: CC(=O)CC(C)=O
SELFIES: [C][C][=Branch1][C][=O][C][C][Branch1][C][C][=O]
InChI: InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3
Topological polar surface area: 34.1
XLogP: 0.4
The molecule is a 1-acyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-oleoyl-sn-glycero-3-phosphate. It is a 1-acyl-sn-glycerol 3-phosphate(2-) and an oleoyl-sn-glycero-3-phosphate(2-). It is a conjugate base of a 1-oleoyl-sn-glycerol 3-phosphate.
IUPAC name: [(2R)-2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropyl] phosphate
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])[O-]
SELFIES: [C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
InChI: InChI=1S/C21H41O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h9-10,20,22H,2-8,11-19H2,1H3,(H2,24,25,26)/p-2/b10-9-/t20-/m1/s1
Topological polar surface area: 119.0
XLogP: 5.0