introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a member of the class of pyridines that is 2-(pyridin-4-yl)ethane-1-thiol in which the thiol hydrogen is replaced by a 4-methoxyphenyl group. It has a role as a VEGF activator. It is a member of pyridines, a monomethoxybenzene and an aryl sulfide. It is a conjugate base of a GS4012 free base(1+).
IUPAC name: 4-[2-(4-methoxyphenyl)sulfanylethyl]pyridine
SMILES: COc1ccc(SCCc2ccncc2)cc1
SELFIES: [C][O][C][=C][C][=C][Branch1][N][S][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring1][#C]
InChI: InChI=1S/C14H15NOS/c1-16-13-2-4-14(5-3-13)17-11-8-12-6-9-15-10-7-12/h2-7,9-10H,8,11H2,1H3
Topological polar surface area: 47.4
XLogP: 3.3
The molecule is an organic sodium salt which is the monosodium salt of formic acid. It has a role as a buffer and an astringent. It contains a formate.
IUPAC name: sodium;formate
SMILES: O=C[O-].[Na+]
SELFIES: [O][=C][O-1].[Na+1]
InChI: InChI=1S/CH2O2.Na/c2-1-3;/h1H,(H,2,3);/q;+1/p-1
Topological polar surface area: 40.1
The molecule is a 2-hydroxyglutaryl-CoA(5-) that results from the removal of all five protons from the phosphate and carboxylic acid groups of (R)-2-hydroxyglutaryl-CoA; major species at pH 7.3. It is a conjugate base of a (R)-2-hydroxyglutaryl-CoA.
IUPAC name: (4R)-5-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonatooxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-4-hydroxy-5-oxopentanoate
SMILES: CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)[C@H](O)CCC(=O)[O-]
SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@@H1][Branch1][C][O][C][Branch1][C][O-1][=N][C][C][C][Branch1][C][O-1][=N][C][C][S][C][=Branch1][C][=O][C@H1][Branch1][C][O][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C26H42N7O20P3S/c1-26(2,20(39)23(40)29-6-5-15(35)28-7-8-57-25(41)13(34)3-4-16(36)37)10-50-56(47,48)53-55(45,46)49-9-14-19(52-54(42,43)44)18(38)24(51-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-14,18-20,24,34,38-39H,3-10H2,1-2H3,(H,28,35)(H,29,40)(H,36,37)(H,45,46)(H,47,48)(H2,27,30,31)(H2,42,43,44)/p-5/t13-,14-,18-,19-,20+,24-/m1/s1
Topological polar surface area: 461.0
XLogP: -6.1
The molecule is a L-glutamic acid derivative. It has a role as an Escherichia coli metabolite. It derives from a L-gamma-glutamyl phosphate. It is a conjugate acid of a N-acetyl-L-gamma-glutamyl phosphate(3-).
IUPAC name: (2S)-2-acetamido-5-oxo-5-phosphonooxypentanoic acid
SMILES: CC(O)=N[C@@H](CCC(=O)OP(=O)(O)O)C(=O)O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][Branch1][S][C][C][C][=Branch1][C][=O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C7H12NO8P/c1-4(9)8-5(7(11)12)2-3-6(10)16-17(13,14)15/h5H,2-3H2,1H3,(H,8,9)(H,11,12)(H2,13,14,15)/t5-/m0/s1
Topological polar surface area: 150.0
XLogP: -2.3
The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of 2-epi-5-epi-valiolone 7-phosphate; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a 2-epi-5-epi-valiolone 7-phosphate.
IUPAC name: [(1R,2S,3S,4S)-1,2,3,4-tetrahydroxy-5-oxocyclohexyl]methyl phosphate
SMILES: O=C1C[C@@](O)(COP(=O)([O-])[O-])[C@@H](O)[C@H](O)[C@@H]1O
SELFIES: [O][=C][C][C@@][Branch1][C][O][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][Ring1][#C][O]
InChI: InChI=1S/C7H13O9P/c8-3-1-7(12,2-16-17(13,14)15)6(11)5(10)4(3)9/h4-6,9-12H,1-2H2,(H2,13,14,15)/p-2/t4-,5-,6+,7-/m1/s1
Topological polar surface area: 170.0
XLogP: -4.8
The molecule is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of 5-chlorothiophene-2-carboxylic acid with the amino group of 4-{4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl}morpholin-3-one. An anticoagulant used for prophylaxis of venous thromboembolism in patients with knee or hip replacement surgery. It has a role as an anticoagulant and an EC 3.4.21.6 (coagulation factor Xa) inhibitor. It is a member of thiophenes, an organochlorine compound, an oxazolidinone, a member of morpholines, a lactam, an aromatic amide and a monocarboxylic acid amide.
IUPAC name: 5-chloro-N-[[(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
SMILES: O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Cl)s1
SELFIES: [O][=C][Branch2][Ring2][Ring2][N][C][C@H1][C][N][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][N][C][C][O][C][C][Ring1][=Branch1][=O][C][=C][Ring1][=N][C][=Branch1][C][=O][O][Ring2][Ring1][Ring1][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1]
InChI: InChI=1S/C19H18ClN3O5S/c20-16-6-5-15(29-16)18(25)21-9-14-10-23(19(26)28-14)13-3-1-12(2-4-13)22-7-8-27-11-17(22)24/h1-6,14H,7-11H2,(H,21,25)/t14-/m0/s1
Topological polar surface area: 116.0
XLogP: 2.5
The molecule is a leucoanthocyanidin that is the 3-deoxy derivative of (2R,3S,4S)-leucocyanidin. It is a pentahydroxyflavan and a leucoanthocyanidin. It derives from a (2R,3S,4S)-leucocyanidin.
IUPAC name: (2S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-4,5,7-triol
SMILES: Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)CC2O
SELFIES: [O][C][=C][C][Branch1][C][O][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C@H1][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][C][Ring1][#C][O]
InChI: InChI=1S/C15H14O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5,12-13,16-20H,6H2/t12?,13-/m0/s1
Topological polar surface area: 110.0
XLogP: 1.3
The molecule is a polyunsaturated fatty acid anion that is the conjugate base of 12(S)-HPE(8,10,14)TrE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from an all-cis-icosa-8,11,14-trienoate. It is a conjugate base of a 12(S)-HPE(8,10,14)TrE.
IUPAC name: (8Z,10E,12S,14Z)-12-hydroperoxyicosa-8,10,14-trienoate
SMILES: CCCCC/C=C\C[C@@H](/C=C/C=C\CCCCCCC(=O)[O-])OO
SELFIES: [C][C][C][C][C][/C][=C][\C][C@@H1][Branch1][S][/C][=C][/C][=C][\C][C][C][C][C][C][C][=Branch1][C][=O][O-1][O][O]
InChI: InChI=1S/C20H34O4/c1-2-3-4-5-10-13-16-19(24-23)17-14-11-8-6-7-9-12-15-18-20(21)22/h8,10-11,13-14,17,19,23H,2-7,9,12,15-16,18H2,1H3,(H,21,22)/p-1/b11-8-,13-10-,17-14+/t19-/m0/s1
Topological polar surface area: 69.6
XLogP: 6.6
The molecule is an imidazopyridine that is 1H-imidazo[4,5-b]pyridine which is substituted at position 2 by a 2-methoxy-4-(methylsulfinyl)phenyl group. An A1 adenosine receptor antagonist, it was formerly used as a cardiotonic agent. It has a role as a cardiotonic drug, an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor and an adenosine A1 receptor antagonist. It is an imidazopyridine and a sulfoxide.
IUPAC name: 2-(2-methoxy-4-methylsulfinylphenyl)-1H-imidazo[4,5-b]pyridine
SMILES: COc1cc(S(C)=O)ccc1-c1nc2cccnc2[nH]1
SELFIES: [C][O][C][=C][C][Branch1][=Branch1][S][Branch1][C][C][=O][=C][C][=C][Ring1][=Branch2][C][=N][C][=C][C][=C][N][=C][Ring1][=Branch1][NH1][Ring1][=Branch2]
InChI: InChI=1S/C14H13N3O2S/c1-19-12-8-9(20(2)18)5-6-10(12)13-16-11-4-3-7-15-14(11)17-13/h3-8H,1-2H3,(H,15,16,17)
Topological polar surface area: 87.1
XLogP: 1.2
The molecule is a 1-monoglyceride where the acyl group is oleoyl. It has a role as a plant metabolite. It is a 1-acylglycerol 18:1 and a monooleoylglycerol. It derives from an oleic acid.
IUPAC name: 2,3-dihydroxypropyl (Z)-octadec-9-enoate
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OCC(O)CO
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][Branch1][C][O][C][O]
InChI: InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9-
Topological polar surface area: 66.8
XLogP: 6.5
The molecule is a member of the class of acetamides that is acetamide comprising histamine having an acetyl group attached to the side-chain amino function. It has a role as a human metabolite. It is a member of acetamides and a member of imidazoles. It derives from a histamine.
IUPAC name: N-[2-(1H-imidazol-5-yl)ethyl]acetamide
SMILES: CC(O)=NCCc1cnc[nH]1
SELFIES: [C][C][Branch1][C][O][=N][C][C][C][=C][N][=C][NH1][Ring1][Branch1]
InChI: InChI=1S/C7H11N3O/c1-6(11)9-3-2-7-4-8-5-10-7/h4-5H,2-3H2,1H3,(H,8,10)(H,9,11)
Topological polar surface area: 57.8
XLogP: -0.4
The molecule is a member of the cadinene family of sesquiterpenes in which the double bonds are located at the 4-4a and 7-8 positions, and in which the isopropyl group at position 1 is cis to the hydrogen at the adjacent bridgehead carbon (the 1S,8aR-enantiomer). It is a delta-cadinene and a cadinene. It is an enantiomer of a (-)-delta-cadinene.
IUPAC name: (1S,8aR)-4,7-dimethyl-1-propan-2-yl-1,2,3,5,6,8a-hexahydronaphthalene
SMILES: CC1=C[C@@H]2C(=C(C)CC[C@H]2C(C)C)CC1
SELFIES: [C][C][=C][C@@H1][C][=Branch1][#C][=C][Branch1][C][C][C][C][C@H1][Ring1][#Branch1][C][Branch1][C][C][C][C][C][Ring1][=C]
InChI: InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13,15H,5-8H2,1-4H3/t13-,15-/m0/s1
Topological polar surface area: 0.0
XLogP: 3.8
The molecule is a methyl benzene that is 1,3-dimethylbenzene which is substituted by a 5,6-dihydro-4H-1,3-thiazin-2-ylnitrilo group at position 2. It is an alpha2 adrenergic receptor agonist and frequently used in veterinary medicine as an emetic and sedative with analgesic and muscle relaxant properties. It has a role as an emetic, an alpha-adrenergic agonist, a sedative, a muscle relaxant and an analgesic. It is a methylbenzene, a 1,3-thiazine and a secondary amino compound. It is a conjugate base of a xylazine(1+).
IUPAC name: N-(2,6-dimethylphenyl)-5,6-dihydro-4H-1,3-thiazin-2-amine
SMILES: Cc1cccc(C)c1NC1=NCCCS1
SELFIES: [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=N][C][C][C][S][Ring1][=Branch1]
InChI: InChI=1S/C12H16N2S/c1-9-5-3-6-10(2)11(9)14-12-13-7-4-8-15-12/h3,5-6H,4,7-8H2,1-2H3,(H,13,14)
Topological polar surface area: 49.7
XLogP: 2.8
The molecule is a member of benzoic acids, a carboxylic ester and a member of salicylates. It derives from an acetylsalicylic acid.
IUPAC name: 2-acetyloxy-4-pentadecylbenzoic acid
SMILES: CCCCCCCCCCCCCCCc1ccc(C(=O)O)c(OC(C)=O)c1
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][#Branch1][O][C][Branch1][C][C][=O][=C][Ring1][=N]
InChI: InChI=1S/C24H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-17-18-22(24(26)27)23(19-21)28-20(2)25/h17-19H,3-16H2,1-2H3,(H,26,27)
Topological polar surface area: 63.6
XLogP: 9.0
The molecule is a glycopeptidolipid antigen from clinically prominent members of the Mycobacterium avium serocomplex. It has a role as an antigen.
IUPAC name: (2S,3S,4R,5R,6R)-3-[(2S,3S,4R,5R,6S)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy-6-[(2S,3R,4R,5S,6S)-6-[(2S,3R,4R,5S,6S)-2-[(3R,4R,5S,6S)-4,5-dihydroxy-2-[(2R,3R)-4-[[(2R)-1-[[(2S)-1-[(3R,4S,5S,6S)-3-hydroxy-4,5-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-[[(2R)-2-(3-hydroxydotriacontanoylamino)-3-phenylpropanoyl]amino]-4-oxobutan-2-yl]oxy-6-methyloxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-4,5-dimethoxy-2-methyloxan-3-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(O)=N[C@H](Cc1ccccc1)C(O)=N[C@@H](C(O)=N[C@H](C)C(O)=N[C@@H](C)COC1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1O)[C@@H](C)OC1O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O[C@@H]3O[C@H](C(=O)O)[C@@H](O[C@@H]4O[C@@H](C)[C@@H](OC(C)=O)[C@@H](OC)[C@@H]4OC)[C@H](O)[C@H]3O)[C@@H](OC)[C@@H]2OC)[C@H]1O
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][C][Branch1][C][O][C][C][Branch1][C][O][=N][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][=N][C@@H1][Branch2][Ring2][=Branch2][C][Branch1][C][O][=N][C@H1][Branch1][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][C][C][C][O][C][O][C@@H1][Branch1][C][C][C@H1][Branch1][Ring1][O][C][C@@H1][Branch1][Ring1][O][C][C@H1][Ring1][O][O][C@@H1][Branch1][C][C][O][C][O][C@@H1][Branch1][C][C][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][Branch2][=Branch1][=Branch2][O][C@@H1][O][C@@H1][Branch1][C][C][C@@H1][Branch2][Branch1][Ring1][O][C@@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch2][Ring1][O][O][C@@H1][O][C@@H1][Branch1][C][C][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@H1][Branch1][Ring1][O][C][C@@H1][Ring1][=N][O][C][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][#Branch2][O][C@@H1][Branch1][Ring1][O][C][C@@H1][Ring2][Ring2][Branch1][O][C][C@H1][Ring2][Ring2][S][O]
InChI: InChI=1S/C95H164N4O34/c1-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-46-49-63(101)51-65(102)98-64(50-62-47-44-43-45-48-62)87(111)99-66(88(112)97-54(3)86(110)96-53(2)52-121-90-73(109)78(116-12)74(115-11)58(7)125-90)55(4)122-93-80(69(105)67(103)56(5)124-93)132-92-72(108)77(68(104)57(6)123-92)130-94-85(120-16)82(118-14)76(60(9)127-94)129-91-71(107)70(106)79(83(133-91)89(113)114)131-95-84(119-15)81(117-13)75(59(8)126-95)128-61(10)100/h43-45,47-48,53-60,63-64,66-85,90-95,101,103-109H,17-42,46,49-52H2,1-16H3,(H,96,110)(H,97,112)(H,98,102)(H,99,111)(H,113,114)/t53-,54+,55+,56-,57-,58-,59-,60-,63?,64+,66+,67+,68-,69+,70+,71+,72+,73+,74-,75+,76+,77+,78-,79-,80+,81+,82+,83-,84-,85-,90?,91+,92-,93?,94-,95-/m0/s1
Topological polar surface area: 508.0
XLogP: 10.6
The molecule is a D-fructofuranose 1-phosphate in which the anomeric centre has beta-configuration. It is a conjugate acid of a beta-D-fructofuranose 1-phosphate(2-).
IUPAC name: [(2R,3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl dihydrogen phosphate
SMILES: O=P(O)(O)OC[C@@]1(O)O[C@H](CO)[C@@H](O)[C@@H]1O
SELFIES: [O][=P][Branch1][C][O][Branch1][C][O][O][C][C@@][Branch1][C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O]
InChI: InChI=1S/C6H13O9P/c7-1-3-4(8)5(9)6(10,15-3)2-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4-,5+,6-/m1/s1
Topological polar surface area: 157.0
XLogP: -3.9
The molecule is a tetracyclic triterpenoid isolated from Aglaia abbreviata. It has a role as a plant metabolite. It is a member of oxolanes, a diol and a tetracyclic triterpenoid. It derives from a hydride of a dammarane.
IUPAC name: (3R,5R,8R,9R,10R,13R,14R,17S)-17-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILES: CC(C)(O)[C@@H]1CC[C@@](C)([C@H]2CC[C@]3(C)[C@@H]2CC[C@@H]2[C@@]4(C)CC[C@@H](O)C(C)(C)[C@@H]4CC[C@]23C)O1
SELFIES: [C][C][Branch1][C][C][Branch1][C][O][C@@H1][C][C][C@@][Branch1][C][C][Branch2][Ring2][O][C@H1][C][C][C@][Branch1][C][C][C@@H1][Ring1][=Branch1][C][C][C@@H1][C@@][Branch1][C][C][C][C][C@@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][#Branch2][C][C][C@][Ring1][=C][Ring2][Ring1][Ring1][C][O][Ring2][Ring1][=N]
InChI: InChI=1S/C30H52O3/c1-25(2)21-12-17-29(7)22(27(21,5)15-13-23(25)31)10-9-19-20(11-16-28(19,29)6)30(8)18-14-24(33-30)26(3,4)32/h19-24,31-32H,9-18H2,1-8H3/t19-,20+,21+,22-,23-,24+,27+,28-,29-,30+/m1/s1
Topological polar surface area: 49.7
XLogP: 7.2
The molecule is a phosphatidylcholine 42:1 in which the acyl groups specified at positions 1 and 2 are octadecanoyl and (15Z)-tetracosenoyl respectively. It derives from an octadecanoic acid and a (15Z)-tetracosenoic acid.
IUPAC name: [(2R)-3-octadecanoyloxy-2-[(Z)-tetracos-15-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
SELFIES: [C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][Branch2][Ring1][Branch2][C][O][C][=Branch1][C][=O][C][C][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/C50H98NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-32-30-28-21-19-17-15-13-11-9-7-2/h20,22,48H,6-19,21,23-47H2,1-5H3/b22-20-/t48-/m1/s1
Topological polar surface area: 111.0
XLogP: 17.9
The molecule is an aminopyrimidine that is 5-methylpyrimidine-2,4-diamine in which one of the hydrogens of the methyl group has been replaced by a 2-cyclopropyl-7,8-dimethoxy-2H-chromen-5-yl group. It is an aminopyrimidine, a member of chromenes and a member of cyclopropanes.
IUPAC name: 5-[(2-cyclopropyl-7,8-dimethoxy-2H-chromen-5-yl)methyl]pyrimidine-2,4-diamine
SMILES: COc1cc(Cc2c[nH]c(=N)[nH]c2=N)c2c(c1OC)OC(C1CC1)C=C2
SELFIES: [C][O][C][=C][C][Branch1][=C][C][C][=C][NH1][C][=Branch1][C][=N][NH1][C][Ring1][#Branch1][=N][=C][C][=Branch1][=Branch1][=C][Ring1][#C][O][C][O][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=C][Ring1][N]
InChI: InChI=1S/C19H22N4O3/c1-24-15-8-11(7-12-9-22-19(21)23-18(12)20)13-5-6-14(10-3-4-10)26-16(13)17(15)25-2/h5-6,8-10,14H,3-4,7H2,1-2H3,(H4,20,21,22,23)
Topological polar surface area: 106.0
XLogP: 2.5
The molecule is a hydroxyoctadecatrienoic acid that consists of 10E,12Z,15Z-octadecatrienoic acid bearing an additional 9-hydroxy substituent. It has a role as a metabolite. It is a hydroxy fatty acid and a HOTrE. It is a conjugate acid of a 9-HOTrE(1-).
IUPAC name: (10E,12Z,15Z)-9-hydroxyoctadeca-10,12,15-trienoic acid
SMILES: CC/C=C\C/C=C\C=C\C(O)CCCCCCCC(=O)O
SELFIES: [C][C][/C][=C][\C][/C][=C][\C][=C][\C][Branch1][C][O][C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14,17,19H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b4-3-,8-6-,14-11+
Topological polar surface area: 57.5
XLogP: 4.7
The molecule is an alkaloid that is manzamine A with a hydroxy substituent at position 8. Isolated from Pachypellina and Acanthostrongylophora, it exhibits inhibitory activity against Glycogen Synthase Kinase-3 (EC 2.7.11.26). It has a role as a metabolite, an anti-HSV-2 agent and an EC 2.7.11.26 (tau-protein kinase) inhibitor. It is a member of beta-carbolines, an alkaloid and a member of isoquinolines. It derives from a manzamine A.
IUPAC name: (1R,2R,4R,5Z,12R,13S,16Z)-25-(8-hydroxy-9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol
SMILES: Oc1cccc2c1[nH]c1c(C3=C[C@@]4(O)CC/C=C\CCCCN5CC[C@@H]3[C@]3(C[C@@H]6/C=C\CCCCN6[C@H]34)C5)nccc12
SELFIES: [O][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][C][=C][Branch2][Ring2][=N][C][=C][C@@][Branch1][C][O][C][C][/C][=C][\C][C][C][C][N][C][C][C@@H1][Ring1][S][C@][Branch2][Ring1][C][C][C@@H1][/C][=C][\C][C][C][C][N][Ring1][Branch2][C@H1][Ring1][O][Ring2][Ring1][=Branch2][C][Ring1][S][N][=C][C][=C][Ring2][Ring2][C][Ring2][Ring2][Branch1]
InChI: InChI=1S/C36H44N4O2/c41-30-14-11-13-26-27-15-18-37-32(33(27)38-31(26)30)28-23-36(42)17-8-4-1-2-5-9-19-39-21-16-29(28)35(24-39)22-25-12-7-3-6-10-20-40(25)34(35)36/h1,4,7,11-15,18,23,25,29,34,38,41-42H,2-3,5-6,8-10,16-17,19-22,24H2/b4-1-,12-7-/t25-,29-,34+,35-,36-/m0/s1
Topological polar surface area: 75.6
XLogP: 5.3
The molecule is a purine ribonucleoside 5'-monophosphate having 2-methyladenine as the nucleobase. It has a role as a metabolite. It derives from an adenosine 5'-monophosphate.
IUPAC name: [(2R,3S,4R,5R)-5-(6-amino-2-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILES: Cc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
SELFIES: [C][C][=N][C][Branch1][C][N][=C][N][=C][N][Branch2][Ring1][Branch2][C@@H1][O][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C@H1][Ring1][N][O][C][Ring2][Ring1][C][=N][Ring2][Ring1][#Branch1]
InChI: InChI=1S/C11H16N5O7P/c1-4-14-9(12)6-10(15-4)16(3-13-6)11-8(18)7(17)5(23-11)2-22-24(19,20)21/h3,5,7-8,11,17-18H,2H2,1H3,(H2,12,14,15)(H2,19,20,21)/t5-,7-,8-,11-/m1/s1
Topological polar surface area: 186.0
XLogP: -3.1
The molecule is a methylindole carrying a methyl substituent at position 3. It is produced during the anoxic metabolism of L-tryptophan in the mammalian digestive tract. It has a role as a mammalian metabolite and a human metabolite.
IUPAC name: 3-methyl-1H-indole
SMILES: Cc1c[nH]c2ccccc12
SELFIES: [C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1]
InChI: InChI=1S/C9H9N/c1-7-6-10-9-5-3-2-4-8(7)9/h2-6,10H,1H3
Topological polar surface area: 15.8
XLogP: 2.6
The molecule is a dihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 3 and 7 and methoxy groups at positions 5 and 6. It has been isolated from Pisonia aculeata. It has a role as a metabolite and a plant metabolite. It is a member of dihydroflavonols, a dihydroxyflavanone, a dimethoxyflavanone and a secondary alpha-hydroxy ketone. It derives from a (2S)-flavanone.
IUPAC name: (2R,3R)-3,7-dihydroxy-5,6-dimethoxy-2-phenyl-2,3-dihydrochromen-4-one
SMILES: COc1c(O)cc2c(c1OC)C(=O)[C@H](O)[C@@H](c1ccccc1)O2
SELFIES: [C][O][C][=C][Branch1][C][O][C][=C][C][=Branch1][=Branch1][=C][Ring1][#Branch1][O][C][C][=Branch1][C][=O][C@H1][Branch1][C][O][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][P]
InChI: InChI=1S/C17H16O6/c1-21-16-10(18)8-11-12(17(16)22-2)13(19)14(20)15(23-11)9-6-4-3-5-7-9/h3-8,14-15,18,20H,1-2H3/t14-,15+/m0/s1
Topological polar surface area: 85.2
XLogP: 1.9
The molecule is a hexadienedioic acid compound having a 2-hydroxy substituent and with configuration (2E,4Z); 2-hydroxylated cis,cis-muconic acid It is a hexadienedioic acid and a 2-hydroxydicarboxylic acid. It derives from a muconic acid. It is a conjugate acid of a (2E,4Z)-2-hydroxymuconate(2-).
IUPAC name: (2E,4Z)-2-hydroxyhexa-2,4-dienedioic acid
SMILES: O=C(O)/C=C\C=C(\O)C(=O)O
SELFIES: [O][=C][Branch1][C][O][/C][=C][\C][=C][Branch1][C][\O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H6O5/c7-4(6(10)11)2-1-3-5(8)9/h1-3,7H,(H,8,9)(H,10,11)/b3-1-,4-2+
Topological polar surface area: 94.8
XLogP: 0.1
The molecule is a hydrate that is the trihydrate form of vanadyl sulfate. It has a role as a hypoglycemic agent and an EC 2.7.11.11 (cAMP-dependent protein kinase) inhibitor.
IUPAC name: oxovanadium(2+);sulfate;trihydrate
SMILES: O.O.O.O=S(=O)([O-])[O-].[O].[V+2]
SELFIES: [O].[O].[O].[O][=S][=Branch1][C][=O][Branch1][C][O-1][O-1].[OH0].[V+2]
InChI: InChI=1S/H2O4S.3H2O.O.V/c1-5(2,3)4;;;;;/h(H2,1,2,3,4);3*1H2;;/q;;;;;+2/p-2
Topological polar surface area: 109.0