introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a quassinoid that is the 3,15-di-O-acetyl derivative of bruceolide. It has been isolated from Brucea javanica and Brucea sumatrana. It has a role as a plant metabolite and an antimalarial. It is a delta-lactone, an acetate ester, a cyclic ether, an enol, an enone, a methyl ester, a quassinoid, an organic heteropentacyclic compound and a diol. It derives from a bruceolide.
IUPAC name: methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17R)-3,10-diacetyloxy-15,16-dihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate
SMILES: COC(=O)[C@]12OC[C@]34[C@H]([C@@H](O)[C@@H]1O)[C@@]1(C)CC(=O)C(OC(C)=O)=C(C)[C@@H]1C[C@H]3OC(=O)[C@H](OC(C)=O)[C@@H]24
SELFIES: [C][O][C][=Branch1][C][=O][C@][O][C][C@][C@H1][Branch1][=Branch2][C@@H1][Branch1][C][O][C@@H1][Ring1][Branch2][O][C@@][Branch1][C][C][C][C][=Branch1][C][=O][C][Branch1][#Branch1][O][C][Branch1][C][C][=O][=C][Branch1][C][C][C@@H1][Ring1][=N][C][C@H1][Ring2][Ring1][Branch1][O][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@H1][Ring2][Ring1][P][Ring2][Ring1][=C]
InChI: InChI=1S/C25H30O12/c1-9-12-6-14-24-8-34-25(22(32)33-5,19(24)17(21(31)37-14)36-11(3)27)20(30)15(29)18(24)23(12,4)7-13(28)16(9)35-10(2)26/h12,14-15,17-20,29-30H,6-8H2,1-5H3/t12-,14+,15+,17+,18+,19+,20-,23-,24+,25+/m0/s1
Topological polar surface area: 172.0
XLogP: -0.4
The molecule is a disaccharide derivative that is 1,3,6-trihydroxy-2-methyl-9,10-anthraquinone attached to a alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranosyl residue at position 3 via a glycosidic linkage. It has been isolated from the roots of Rubia yunnanensis. It has a role as a plant metabolite. It is a dihydroxyanthraquinone and a disaccharide derivative. It derives from a 1,3,6-trihydroxy-2-methyl-9,10-anthraquinone.
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-1,6-dihydroxy-2-methylanthracene-9,10-dione
SMILES: Cc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc2c(c1O)C(=O)c1ccc(O)cc1C2=O
SELFIES: [C][C][=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][=C][C][=Branch1][=Branch1][=C][Ring2][Ring1][N][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Ring1][=C][=O]
InChI: InChI=1S/C27H30O14/c1-8-14(6-13-16(17(8)30)20(33)11-4-3-10(29)5-12(11)19(13)32)39-27-25(23(36)21(34)15(7-28)40-27)41-26-24(37)22(35)18(31)9(2)38-26/h3-6,9,15,18,21-31,34-37H,7H2,1-2H3/t9-,15+,18-,21+,22+,23-,24+,25+,26-,27+/m0/s1
Topological polar surface area: 233.0
XLogP: -0.2
The molecule is a 1-phosphatidyl-1D-myo-inositol 5-phosphate in which both phosphatidyl acyl groups are specified as octanoyl. It is a 1-phosphatidyl-1D-myo-inositol 5-phosphate and an octanoate ester. It is a conjugate acid of a 1,2-dioctanoyl-sn-glycero-3-phospho-(1'D-myo-inositol-5'-phosphate)(3-).
IUPAC name: [(2R)-3-[hydroxy-[(1R,2R,3R,4R,5S,6R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-octanoyloxypropyl] octanoate
SMILES: CCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1[C@H](O)[C@@H](OP(=O)(O)O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch2][Ring2][Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][=C][O][O][C][=Branch1][C][=O][C][C][C][C][C][C][C]
InChI: InChI=1S/C25H48O16P2/c1-3-5-7-9-11-13-18(26)37-15-17(39-19(27)14-12-10-8-6-4-2)16-38-43(35,36)41-25-22(30)20(28)21(29)24(23(25)31)40-42(32,33)34/h17,20-25,28-31H,3-16H2,1-2H3,(H,35,36)(H2,32,33,34)/t17-,20-,21-,22-,23-,24+,25-/m1/s1
Topological polar surface area: 256.0
XLogP: 0.5
The molecule is a HPETE that consists of (5Z,8Z,11Z,13E)-icosatetraenoic acid in which the hydroperoxy group is located at position 15. It has a role as a human xenobiotic metabolite. It is a conjugate acid of a 15-HPETE(1-).
IUPAC name: (5Z,8Z,11Z,13E)-15-hydroperoxyicosa-5,8,11,13-tetraenoic acid
SMILES: CCCCCC(/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O)OO
SELFIES: [C][C][C][C][C][C][Branch2][Ring1][Ring1][/C][=C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][=Branch1][C][=O][O][O][O]
InChI: InChI=1S/C20H32O4/c1-2-3-13-16-19(24-23)17-14-11-9-7-5-4-6-8-10-12-15-18-20(21)22/h4-5,8-11,14,17,19,23H,2-3,6-7,12-13,15-16,18H2,1H3,(H,21,22)/b5-4-,10-8-,11-9-,17-14+
Topological polar surface area: 66.8
XLogP: 5.1
The molecule is an HETE having a 8-hydroxy group and (5Z)-, (9E)-, (11Z)- and (14Z)-double bonds. It has a role as a mouse metabolite. It is a conjugate acid of an 8-HETE(1-).
IUPAC name: (5Z,9E,11Z,14Z)-8-hydroxyicosa-5,9,11,14-tetraenoic acid
SMILES: CCCCC/C=C\C/C=C\C=C\C(O)C/C=C\CCCC(=O)O
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][=C][\C][Branch1][C][O][C][/C][=C][\C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h6-7,9-11,13-14,16,19,21H,2-5,8,12,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,14-11-,16-13+
Topological polar surface area: 57.5
XLogP: 5.2
The molecule is a hydroxy monocarboxylic acid anion that is the conjugate base of trans-5-O-caffeoyl-D-quinic acid; major species at pH 7.3. It has a role as a plant metabolite. It is a conjugate base of a trans-5-O-caffeoyl-D-quinic acid.
IUPAC name: (1R,3R,4S,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylate
SMILES: O=C(/C=C/c1ccc([O-])c(O)c1)O[C@@H]1C[C@@](O)(C(=O)O)C[C@@H](O)[C@@H]1O
SELFIES: [O][=C][Branch1][P][/C][=C][/C][=C][C][=C][Branch1][C][O-1][C][Branch1][C][O][=C][Ring1][Branch2][O][C@@H1][C][C@@][Branch1][C][O][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@@H1][Branch1][C][O][C@@H1][Ring1][O][O]
InChI: InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/p-1/b4-2+/t11-,12-,14+,16-/m1/s1
Topological polar surface area: 168.0
XLogP: 0.2
The molecule is an inositol having myo- configuration. It has a role as a member of compatible osmolytes, a nutrient, an EC 3.1.4.11 (phosphoinositide phospholipase C) inhibitor, a human metabolite, a Daphnia magna metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite.
IUPAC name: cyclohexane-1,2,3,4,5,6-hexol
SMILES: OC1C(O)C(O)C(O)C(O)C1O
SELFIES: [O][C][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O]
InChI: InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H
Topological polar surface area: 121.0
XLogP: -3.7
The molecule is an organic sodium salt that is the monosodium salt of 5-chloro-2-[5-hydroxy-3-methyl-4-({4-[(4-methylbenzene-1-sulfonyl)oxy]phenyl}diazenyl)-1H-pyrazol-1-yl]benzene-1-sulfonic acid. It has a role as a histological dye. It contains a Milling yellow 3G(1-).
IUPAC name: sodium;5-chloro-2-[5-methyl-4-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonate
SMILES: Cc1ccc(S(=O)(=O)Oc2ccc(N=Nc3c(C)[nH]n(-c4ccc(Cl)cc4S(=O)(=O)[O-])c3=O)cc2)cc1.[Na+]
SELFIES: [C][C][=C][C][=C][Branch2][Branch1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][C][=C][Branch2][Ring2][Ring2][N][=N][C][=C][Branch1][C][C][NH1][N][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][Ring1][P][=O][C][=C][Ring2][Ring1][#Branch2][C][=C][Ring2][Ring2][Ring2].[Na+1]
InChI: InChI=1S/C23H19ClN4O7S2.Na/c1-14-3-10-19(11-4-14)37(33,34)35-18-8-6-17(7-9-18)25-26-22-15(2)27-28(23(22)29)20-12-5-16(24)13-21(20)36(30,31)32;/h3-13,27H,1-2H3,(H,30,31,32);/q;+1/p-1
Topological polar surface area: 174.0
The molecule is a phosphatidyl-L-serine in which the phosphatidyl acyl groups are both myristoyl. It is a phosphatidyl-L-serine and a tetradecanoate ester.
IUPAC name: (2S)-2-amino-3-[[(2S)-2,3-di(tetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxypropanoic acid
SMILES: CCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@@H1][Branch2][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C34H66NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-32(36)42-27-30(28-43-46(40,41)44-29-31(35)34(38)39)45-33(37)26-24-22-20-18-16-14-12-10-8-6-4-2/h30-31H,3-29,35H2,1-2H3,(H,38,39)(H,40,41)/t30-,31-/m0/s1
Topological polar surface area: 172.0
XLogP: 7.7
The molecule is a long-chain alkane that is heptadecane substituted by methyl groups at positions 2, 6, 10 and 15. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It derives from a hydride of a heptadecane.
IUPAC name: 2,6,10,15-tetramethylheptadecane
SMILES: CCC(C)CCCCC(C)CCCC(C)CCCC(C)C
SELFIES: [C][C][C][Branch1][C][C][C][C][C][C][C][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C][C][C][Branch1][C][C][C]
InChI: InChI=1S/C21H44/c1-7-19(4)13-8-9-14-20(5)16-11-17-21(6)15-10-12-18(2)3/h18-21H,7-17H2,1-6H3
Topological polar surface area: 0.0
XLogP: 10.4
The molecule is a long-chain fatty aldehyde and a 2,3-saturated fatty aldehyde. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite.
IUPAC name: hexadecanal
SMILES: CCCCCCCCCCCCCCCC=O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=O]
InChI: InChI=1S/C16H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h16H,2-15H2,1H3
Topological polar surface area: 17.1
XLogP: 7.1
The molecule is a pyrroline cyclic ketone that is an isomer of tenuazonic acid, a mycotoxin produced by various plant pathogenic fungi. It is a pyrroline and a cyclic ketone.
IUPAC name: 4-acetyl-3-hydroxy-2-(2-methylpropyl)-1,2-dihydropyrrol-5-one
SMILES: CC(=O)C1=C(O)C(CC(C)C)N=C1O
SELFIES: [C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][=C][Ring1][#Branch2][O]
InChI: InChI=1S/C10H15NO3/c1-5(2)4-7-9(13)8(6(3)12)10(14)11-7/h5,7,13H,4H2,1-3H3,(H,11,14)
Topological polar surface area: 66.4
XLogP: 1.2
The molecule is a 3-oxo monocarboxylic acid anion obtained by deprotonation of the carboxy group of 2-aminobenzoylacetic acid; major species at pH 7.3. It is a conjugate base of a 2-aminobenzoylacetic acid.
IUPAC name: 3-(2-aminophenyl)-3-oxopropanoate
SMILES: Nc1ccccc1C(=O)CC(=O)[O-]
SELFIES: [N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C9H9NO3/c10-7-4-2-1-3-6(7)8(11)5-9(12)13/h1-4H,5,10H2,(H,12,13)/p-1
Topological polar surface area: 83.2
XLogP: 2.0
The molecule is a hydroxykynurenamine that is 5-hydroxykynurenamine with the hydrogen on the aryl amine replaced by a formyl group. It has a role as a metabolite and a mouse metabolite. It derives from a 5-hydroxykynurenamine.
IUPAC name: N-[2-(3-aminopropanoyl)-4-hydroxyphenyl]formamide
SMILES: NCCC(=O)c1cc(O)ccc1N=CO
SELFIES: [N][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][N][=C][O]
InChI: InChI=1S/C10H12N2O3/c11-4-3-10(15)8-5-7(14)1-2-9(8)12-6-13/h1-2,5-6,14H,3-4,11H2,(H,12,13)
Topological polar surface area: 92.4
XLogP: 0.0
The molecule is the 8(R)-isomer of HPODE. It is a HPODE and an octadecanoid. It derives from a linoleic acid. It is a conjugate acid of an 8(R)-HPODE(1-).
IUPAC name: (8R,9Z,12Z)-8-hydroperoxyoctadeca-9,12-dienoic acid
SMILES: CCCCC/C=C\C/C=C\[C@@H](CCCCCCC(=O)O)OO
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C@@H1][Branch1][N][C][C][C][C][C][C][C][=Branch1][C][=O][O][O][O]
InChI: InChI=1S/C18H32O4/c1-2-3-4-5-6-7-8-11-14-17(22-21)15-12-9-10-13-16-18(19)20/h6-7,11,14,17,21H,2-5,8-10,12-13,15-16H2,1H3,(H,19,20)/b7-6-,14-11-/t17-/m0/s1
Topological polar surface area: 66.8
XLogP: 5.1
The molecule is a benzoate ester obtained by the formal condensation of benzoic acid with isobutanol. It has a role as a metabolite. It derives from a benzoic acid and an isobutanol.
IUPAC name: 2-methylpropyl benzoate
SMILES: CC(C)COC(=O)c1ccccc1
SELFIES: [C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C11H14O2/c1-9(2)8-13-11(12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
Topological polar surface area: 26.3
XLogP: 3.6
The molecule is a hydrazone resulting from the formal condensation of both of the aldehyde groups of anthracene-9,10-dicarbaldehyde with 2-hydrazinyl-4,5-dihydro-1H-imidazole. It has a role as an antineoplastic agent. It is a hydrazone, a member of imidazolidines and a member of anthracenes.
IUPAC name: N-[[10-[(4,5-dihydro-1H-imidazol-2-ylhydrazinylidene)methyl]anthracen-9-yl]methylideneamino]-4,5-dihydro-1H-imidazol-2-amine
SMILES: C(=NNC1=NCCN1)c1c2ccccc2c(C=NNC2=NCCN2)c2ccccc12
SELFIES: [C][=Branch1][#Branch2][=N][N][C][=N][C][C][N][Ring1][Branch1][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Branch1][O][C][=N][N][C][=N][C][C][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring2][Ring1][=Branch1][Ring1][=Branch1]
InChI: InChI=1S/C22H22N8/c1-2-6-16-15(5-1)19(13-27-29-21-23-9-10-24-21)17-7-3-4-8-18(17)20(16)14-28-30-22-25-11-12-26-22/h1-8,13-14H,9-12H2,(H2,23,24,29)(H2,25,26,30)
Topological polar surface area: 97.6
XLogP: 1.9
The molecule is an UDP-amino sugar. It has a role as an Escherichia coli metabolite. It derives from an UDP-D-glucosamine. It is a conjugate acid of an UDP-2,3-bis(3-hydroxytetradecanoyl)-D-glucosamine(2-).
IUPAC name: [(3R,4R,5S,6R)-2-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-5-hydroxy-6-(hydroxymethyl)-3-(3-hydroxytetradecanoylamino)oxan-4-yl] 3-hydroxytetradecanoate
SMILES: CCCCCCCCCCCC(O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO)OC(OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)[C@@H]1N=C(O)CC(O)CCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][C][C][=Branch1][C][=O][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C][Branch2][Ring2][N][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][=N][N][C][=C][C][Branch1][C][O][=N][C][Ring1][#Branch1][=O][C@H1][Branch1][C][O][C@@H1][Ring1][=C][O][C@@H1][Ring2][Ring2][C][N][=C][Branch1][C][O][C][C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C43H77N3O20P2/c1-3-5-7-9-11-13-15-17-19-21-29(48)25-34(51)44-36-40(64-35(52)26-30(49)22-20-18-16-14-12-10-8-6-4-2)38(54)31(27-47)63-42(36)65-68(59,60)66-67(57,58)61-28-32-37(53)39(55)41(62-32)46-24-23-33(50)45-43(46)56/h23-24,29-32,36-42,47-49,53-55H,3-22,25-28H2,1-2H3,(H,44,51)(H,57,58)(H,59,60)(H,45,50,56)/t29?,30?,31-,32-,36-,37-,38-,39-,40-,41-,42?/m1/s1
Topological polar surface area: 347.0
XLogP: 4.3
The molecule is an amino acid zwitterion resulting from a transfer of a proton from the carboxy to the amino group of 5-hydroxy-3-methyl-O-methyl-L-tyrosine; major species at pH 7.3. It is a tautomer of a 3-hydroxy-O,5-dimethyl-L-tyrosine.
IUPAC name: (2S)-2-azaniumyl-3-(3-hydroxy-4-methoxy-5-methylphenyl)propanoate
SMILES: COc1c(C)cc(C[C@H](N)C(=O)O)cc1O
SELFIES: [C][O][C][=C][Branch1][C][C][C][=C][Branch1][O][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][=C][Ring1][=N][O]
InChI: InChI=1S/C11H15NO4/c1-6-3-7(4-8(12)11(14)15)5-9(13)10(6)16-2/h3,5,8,13H,4,12H2,1-2H3,(H,14,15)/t8-/m0/s1
Topological polar surface area: 97.2
XLogP: -0.8
The molecule is an N-alkylpyrrolidine that is cotinine substituted at position C-3 by a hydroxy group (the 3R,5S-diastereomer). It is a N-alkylpyrrolidine, a member of pyridines, a pyrrolidine alkaloid and a member of pyrrolidin-2-ones. It derives from a (-)-cotinine.
IUPAC name: (3R,5S)-3-hydroxy-1-methyl-5-pyridin-3-ylpyrrolidin-2-one
SMILES: CN1C(=O)[C@H](O)C[C@H]1c1cccnc1
SELFIES: [C][N][C][=Branch1][C][=O][C@H1][Branch1][C][O][C][C@H1][Ring1][#Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1]
InChI: InChI=1S/C10H12N2O2/c1-12-8(5-9(13)10(12)14)7-3-2-4-11-6-7/h2-4,6,8-9,13H,5H2,1H3/t8-,9+/m0/s1
Topological polar surface area: 53.4
XLogP: -0.9
The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,14Z,17Z,20Z,23Z,26Z,29Z)-3-hydroxydotriacontahexaenoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (3R,14Z,17Z,20Z,23Z,26Z,29Z)-3-hydroxydotriacontahexaenoyl-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] (3R,14Z,17Z,20Z,23Z,26Z,29Z)-3-hydroxydotriaconta-14,17,20,23,26,29-hexaenethioate
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCC[C@@H](O)CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O
SELFIES: [C][C][/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@@H1][Branch1][C][O][C][C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O][C][C][N][=C][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C53H86N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-41(61)36-44(63)82-35-34-55-43(62)32-33-56-51(66)48(65)53(2,3)38-75-81(72,73)78-80(70,71)74-37-42-47(77-79(67,68)69)46(64)52(76-42)60-40-59-45-49(54)57-39-58-50(45)60/h5-6,8-9,11-12,14-15,17-18,20-21,39-42,46-48,52,61,64-65H,4,7,10,13,16,19,22-38H2,1-3H3,(H,55,62)(H,56,66)(H,70,71)(H,72,73)(H2,54,57,58)(H2,67,68,69)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t41-,42-,46-,47-,48+,52-/m1/s1
Topological polar surface area: 409.0
XLogP: 4.6
The molecule is a 2,6-diaminopurine that is an analogue of abacavir in which the cyclopropylamino group at position 6 of the purine moiety is replaced by a 3-isopropoxyazetidin-1-yl group. Unlike several other synthesised abacavir analogues, it is completely deficient in T-cell reactivity with abacavir-responsive clones. It derives from an abacavir.
IUPAC name: [(1S,4R)-4-[2-amino-6-(propan-2-ylamino)purin-9-yl]cyclopent-2-en-1-yl]methanol
SMILES: CC(C)Nc1[nH]c(=N)nc2c1ncn2[C@H]1C=C[C@@H](CO)C1
SELFIES: [C][C][Branch1][C][C][N][C][NH1][C][=Branch1][C][=N][N][=C][C][=Ring1][#Branch1][N][=C][N][Ring1][Branch1][C@H1][C][=C][C@@H1][Branch1][Ring1][C][O][C][Ring1][#Branch1]
InChI: InChI=1S/C14H20N6O/c1-8(2)17-12-11-13(19-14(15)18-12)20(7-16-11)10-4-3-9(5-10)6-21/h3-4,7-10,21H,5-6H2,1-2H3,(H3,15,17,18,19)/t9-,10+/m1/s1
Topological polar surface area: 102.0
XLogP: 1.1
The molecule is a homodectic cyclic peptide made up from N-methylglycyl, L-phenylalanyl, N-methyl-L-tyrosyl, L-isoleucyl, L-leucyl, N-methyl-D-phenylalanyl and L-prolyl residues linked in sequence. It is an antimalarial drug isolated from the insect pathogenic fungus Cordyceps. It has a role as a metabolite and an antimalarial. It is a homodetic cyclic peptide, a member of phenols and a macrocycle.
IUPAC name: (3R,6S,9S,12S,15S,21S)-3,15-dibenzyl-9-[(2S)-butan-2-yl]-12-[(4-hydroxyphenyl)methyl]-4,13,19-trimethyl-6-(2-methylpropyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone
SMILES: CC[C@H](C)[C@@H]1N=C(O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccccc2)N=C(O)CN(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(C)C)N=C1O
SELFIES: [C][C][C@H1][Branch1][C][C][C@@H1][N][=C][Branch1][C][O][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][C][O][C][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][=C][Ring2][Branch1][O][O]
InChI: InChI=1S/C49H65N7O8/c1-8-32(4)43-45(60)51-37(26-31(2)3)46(61)55(7)41(29-34-18-13-10-14-19-34)49(64)56-25-15-20-39(56)48(63)53(5)30-42(58)50-38(27-33-16-11-9-12-17-33)47(62)54(6)40(44(59)52-43)28-35-21-23-36(57)24-22-35/h9-14,16-19,21-24,31-32,37-41,43,57H,8,15,20,25-30H2,1-7H3,(H,50,58)(H,51,60)(H,52,59)/t32-,37-,38-,39-,40-,41+,43-/m0/s1
Topological polar surface area: 189.0
XLogP: 5.7
The molecule is an O-acyl carbohydrate consisting of 6-O-beta-D-glucopyranosyl-beta-D-glucopyranose attached to a 3,4,5-trimethoxybenzyl and a galloyl group at positions 1 and 3 respectively. Isolated from Symplocos racemosa, it exhibits inhibitory activity against chymotrypsin. It has a role as a metabolite and an EC 3.4.21.1 (chymotrypsin) inhibitor. It is an O-acyl carbohydrate, a disaccharide derivative, a gallate ester and a member of methoxybenzenes.
IUPAC name: [(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-6-[(3,4,5-trimethoxyphenyl)methoxy]oxan-4-yl] 3,4,5-trihydroxybenzoate
SMILES: COc1cc(CO[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H]2O)cc(OC)c1OC
SELFIES: [C][O][C][=C][C][Branch2][Branch1][P][C][O][C@@H1][O][C@H1][Branch2][Ring1][=Branch1][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][#Branch1][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2][C@H1][Ring2][Ring1][S][O][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring2][O][O][C]
InChI: InChI=1S/C29H38O18/c1-40-15-4-11(5-16(41-2)25(15)42-3)9-43-29-24(38)26(47-27(39)12-6-13(31)19(33)14(32)7-12)21(35)18(46-29)10-44-28-23(37)22(36)20(34)17(8-30)45-28/h4-7,17-18,20-24,26,28-38H,8-10H2,1-3H3/t17-,18-,20-,21-,22+,23-,24-,26+,28-,29-/m1/s1
Topological polar surface area: 273.0
XLogP: -1.6
The molecule is a nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups and protonation of the amino group of UDP-3-O-[(3R)-3-hydroxytetradecanoyl]-D-glucosamine. It is a conjugate base of an UDP-3-O-[(3R)-3-hydroxytetradecanoyl]-D-glucosamine.
IUPAC name: [(3R,4R,5S,6R)-3-azaniumyl-5-hydroxy-6-(hydroxymethyl)-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate
SMILES: CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO)OC(OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc([O-])nc3=O)[C@H](O)[C@@H]2O)[C@@H]1N
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C][Branch2][Ring2][N][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][=N][N][C][=C][C][Branch1][C][O-1][=N][C][Ring1][#Branch1][=O][C@H1][Branch1][C][O][C@@H1][Ring1][=C][O][C@@H1][Ring2][Ring2][C][N]
InChI: InChI=1S/C29H51N3O18P2/c1-2-3-4-5-6-7-8-9-10-11-17(34)14-21(36)48-26-22(30)28(47-18(15-33)24(26)38)49-52(43,44)50-51(41,42)45-16-19-23(37)25(39)27(46-19)32-13-12-20(35)31-29(32)40/h12-13,17-19,22-28,33-34,37-39H,2-11,14-16,30H2,1H3,(H,41,42)(H,43,44)(H,31,35,40)/p-1/t17-,18-,19-,22-,23-,24-,25-,26-,27-,28?/m1/s1
Topological polar surface area: 331.0
XLogP: -1.6
The molecule is diphenyl ether in which the hydrogens at the 2, 3, and 2' positions are substituted by hydroxy groups. It has a role as a mouse metabolite. It is an aromatic ether, a member of catechols and a member of phenols. It is a conjugate acid of a 2,2',3-trihydroxydiphenyl ether(2-).
IUPAC name: 3-(2-hydroxyphenoxy)benzene-1,2-diol
SMILES: Oc1ccccc1Oc1cccc(O)c1O
SELFIES: [O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][O]
InChI: InChI=1S/C12H10O4/c13-8-4-1-2-6-10(8)16-11-7-3-5-9(14)12(11)15/h1-7,13-15H
Topological polar surface area: 69.9
XLogP: 2.4