introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a member of the class of indoles in which the hydrogens at position 3 of 3H-indole have been replaced by 2-isocyanovinyl and geranyl groups. It is an indole, an isocyanide and an olefinic compound. It derives from a 3H-indole.
IUPAC name: 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-[(Z)-2-isocyanoethenyl]indole
SMILES: [C-]#[N+]/C=C\C1(C/C=C(\C)CCC=C(C)C)C=Nc2ccccc21
SELFIES: [C-1][#N+1][/C][=C][\C][Branch1][#C][C][/C][=C][Branch1][C][\C][C][C][C][=C][Branch1][C][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring1]
InChI: InChI=1S/C21H24N2/c1-17(2)8-7-9-18(3)12-13-21(14-15-22-4)16-23-20-11-6-5-10-19(20)21/h5-6,8,10-12,14-16H,7,9,13H2,1-3H3/b15-14-,18-12+
Topological polar surface area: 16.7
XLogP: 4.9
The molecule is a hydrochloride comprising equimolar amounts of ophenadrine and hydrogen chloride. It has a role as a NMDA receptor antagonist, a H1-receptor antagonist, an antiparkinson drug, a parasympatholytic, a muscle relaxant and a muscarinic antagonist. It contains an orphenadrine.
IUPAC name: dimethyl-[2-[(2-methylphenyl)-phenylmethoxy]ethyl]azanium;chloride
SMILES: Cc1ccccc1C(OCCN(C)C)c1ccccc1.Cl
SELFIES: [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][O][C][C][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1].[Cl]
InChI: InChI=1S/C18H23NO.ClH/c1-15-9-7-8-12-17(15)18(20-14-13-19(2)3)16-10-5-4-6-11-16;/h4-12,18H,13-14H2,1-3H3;1H
Topological polar surface area: 13.7
The molecule is a diamino-1,3,5-triazine that is N-(butan-2-yl)-N'-ethyl-1,3,5-triazine-2,4-diamine substituted by a methoxy group at position 6. It is a diamino-1,3,5-triazine and a methoxy-1,3,5-triazine.
IUPAC name: 2-N-butan-2-yl-4-N-ethyl-6-methoxy-1,3,5-triazine-2,4-diamine
SMILES: CCN=c1nc(OC)[nH]c(=NC(C)CC)[nH]1
SELFIES: [C][C][N][=C][N][=C][Branch1][Ring1][O][C][NH1][C][=Branch1][Branch2][=N][C][Branch1][C][C][C][C][NH1][Ring1][=N]
InChI: InChI=1S/C10H19N5O/c1-5-7(3)12-9-13-8(11-6-2)14-10(15-9)16-4/h7H,5-6H2,1-4H3,(H2,11,12,13,14,15)
Topological polar surface area: 72.0
XLogP: 3.2
The molecule is an amino trisaccharide consisting of N-acetyl-beta-D-glucosamine, beta-D-galactose and N-acetyl-D-galactosamine residues linked sequentially (1->2) and (1->3). It has a role as an epitope. It is an amino trisaccharide, a glucosamine oligosaccharide and a galactosamine oligosaccharide.
IUPAC name: N-[(2S,3R,4R,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[(2S,3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES: CC(O)=N[C@@H]1[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)O)[C@@H](O)[C@@H](CO)O[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@@H1][Branch2][Ring2][=N][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][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][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Ring2][Ring2][Ring1][O]
InChI: InChI=1S/C22H38N2O16/c1-6(28)23-11-16(33)13(30)8(3-25)37-21(11)40-19-17(34)14(31)9(4-26)38-22(19)39-18-12(24-7(2)29)20(35)36-10(5-27)15(18)32/h8-22,25-27,30-35H,3-5H2,1-2H3,(H,23,28)(H,24,29)/t8-,9-,10-,11-,12-,13-,14+,15+,16-,17+,18-,19-,20+,21+,22+/m1/s1
Topological polar surface area: 286.0
XLogP: -5.8
The molecule is a hydrochloride obtained by reaction of (1S,2R)-5-methoxy-1-methyl-2-(propylamino)tetralin with one equivalent of hydrochloric acid. Dopamine receptor antagonist with preferential action at presynaptic receptors (pKi values are 6.95, 6.67, 6.37, 6.21 and 6.07 at hD3. hD4, hD2S, hD2L and rD2 receptors respectively). It has a role as a dopaminergic antagonist. It contains a (1S,2R)-5-methoxy-1-methyl-2-(propylammonio)tetralin(1+).
IUPAC name: (1S,2R)-5-methoxy-1-methyl-N-propyl-1,2,3,4-tetrahydronaphthalen-2-amine;hydrochloride
SMILES: CCCN[C@@H]1CCc2c(OC)cccc2[C@@H]1C.Cl
SELFIES: [C][C][C][N][C@@H1][C][C][C][=C][Branch1][Ring1][O][C][C][=C][C][=C][Ring1][Branch2][C@@H1][Ring1][N][C].[Cl]
InChI: InChI=1S/C15H23NO.ClH/c1-4-10-16-14-9-8-13-12(11(14)2)6-5-7-15(13)17-3;/h5-7,11,14,16H,4,8-10H2,1-3H3;1H/t11-,14+;/m0./s1
Topological polar surface area: 21.3
The molecule is an ammonium ion that is the conjugate acid of (R)-6-hydroxynicotine, obtained by protonation of the pyrrolidine nitrogen. It is a conjugate acid of a (R)-6-hydroxynicotine. It is an enantiomer of a (S)-6-hydroxynicotinium(1+).
IUPAC name: 5-[(2R)-1-methylpyrrolidin-1-ium-2-yl]-1H-pyridin-2-one
SMILES: CN1CCC[C@@H]1c1ccc(O)[nH+]c1
SELFIES: [C][N][C][C][C][C@@H1][Ring1][Branch1][C][=C][C][=C][Branch1][C][O][NH1+1][=C][Ring1][#Branch1]
InChI: InChI=1S/C10H14N2O/c1-12-6-2-3-9(12)8-4-5-10(13)11-7-8/h4-5,7,9H,2-3,6H2,1H3,(H,11,13)/p+1/t9-/m1/s1
Topological polar surface area: 33.5
XLogP: 0.1
The molecule is an omega-hydroxy fatty acid ascaroside that is bhos#22 in which the hydroxy group at position 4 of the ascarylopyranose moiety has been has been converted to the corresponding 1H-indole-3-carboxylate ester. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 3-hydroxy carboxylic acid, a 4-O-(1H-indol-3-ylcarbonyl)ascaroside, an omega-hydroxy fatty acid ascaroside and a monocarboxylic acid. It derives from a bhos#22 and a (3R)-3,13-dihydroxytridecanoic acid.
IUPAC name: (3R)-3-hydroxy-13-[(2R,3R,5R,6S)-3-hydroxy-5-(1H-indole-3-carbonyloxy)-6-methyloxan-2-yl]oxytridecanoic acid
SMILES: C[C@@H]1O[C@@H](OCCCCCCCCCC[C@@H](O)CC(=O)O)[C@H](O)C[C@H]1OC(=O)c1c[nH]c2ccccc12
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Ring1][=Branch1][O][C][C][C][C][C][C][C][C][C][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][O][C@H1][Branch1][C][O][C][C@H1][Ring2][Ring1][Branch2][O][C][=Branch1][C][=O][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1]
InChI: InChI=1S/C28H41NO8/c1-19-25(37-27(34)22-18-29-23-14-10-9-13-21(22)23)17-24(31)28(36-19)35-15-11-7-5-3-2-4-6-8-12-20(30)16-26(32)33/h9-10,13-14,18-20,24-25,28-31H,2-8,11-12,15-17H2,1H3,(H,32,33)/t19-,20+,24+,25+,28+/m0/s1
Topological polar surface area: 138.0
XLogP: 4.8
The molecule is an omega-hydroxy fatty acid that is trans-2-icosenoic acid in which one of the hydrogens of the terminal methyl group has been replaced by a hydroxy group. It is an omega-hydroxy fatty acid, an alpha,beta-unsaturated monocarboxylic acid, a long-chain fatty acid, a straight-chain fatty acid and a hydroxy monounsaturated fatty acid. It derives from a trans-2-icosenoic acid.
IUPAC name: (E)-20-hydroxyicos-2-enoic acid
SMILES: O=C(O)/C=C/CCCCCCCCCCCCCCCCCO
SELFIES: [O][=C][Branch1][C][O][/C][=C][/C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O]
InChI: InChI=1S/C20H38O3/c21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(22)23/h16,18,21H,1-15,17,19H2,(H,22,23)/b18-16+
Topological polar surface area: 57.5
XLogP: 7.6
The molecule is a deuterated compound that is phenylalanine in which the five aromatic hydrogens are replaced by deuterium. It is a deuterated compound and a non-proteinogenic alpha-amino acid.
IUPAC name: 2-amino-3-(2,3,4,5,6-pentadeuteriophenyl)propanoic acid
SMILES: [2H]c1c([2H])c([2H])c(CC(N)C(=O)O)c([2H])c1[2H]
SELFIES: [2H][C][=C][Branch1][C][2H][C][Branch1][C][2H][=C][Branch1][O][C][C][Branch1][C][N][C][=Branch1][C][=O][O][C][Branch1][C][2H][=C][Ring1][#C][2H]
InChI: InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/i1D,2D,3D,4D,5D
Topological polar surface area: 63.3
XLogP: -1.5
The molecule is a CDP-diacylglycerol in which the acyl groups at positions 1 and 2 are specified as tetradec-7-enoyl. It has a role as a Mycoplasma genitalium metabolite.
IUPAC name: [(2R)-3-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-tetradec-7-enoyloxypropyl] tetradec-7-enoate
SMILES: CCCCCCC=CCCCCCC(=O)OC[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=N)nc2O)[C@H](O)[C@@H]1O)OC(=O)CCCCCC=CCCCCCC
SELFIES: [C][C][C][C][C][C][C][=C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch2][Ring2][=N][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][=N][N][C][=C][C][=Branch1][C][=N][N][=C][Ring1][#Branch1][O][C@H1][Branch1][C][O][C@@H1][Ring1][=C][O][O][C][=Branch1][C][=O][C][C][C][C][C][C][=C][C][C][C][C][C][C]
InChI: InChI=1S/C40H69N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-35(44)53-29-32(56-36(45)26-24-22-20-18-16-14-12-10-8-6-4-2)30-54-59(49,50)58-60(51,52)55-31-33-37(46)38(47)39(57-33)43-28-27-34(41)42-40(43)48/h13-16,27-28,32-33,37-39,46-47H,3-12,17-26,29-31H2,1-2H3,(H,49,50)(H,51,52)(H2,41,42,48)/t32-,33-,37-,38-,39-/m1/s1
Topological polar surface area: 263.0
XLogP: 5.6
The molecule is a hydrochloride salt prepared from equimolar amounts of trazodone and hydrogen chloride. It has a role as a serotonin uptake inhibitor, a H1-receptor antagonist, an adrenergic antagonist, a sedative and an antidepressant. It contains a trazodone.
IUPAC name: 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one;hydrochloride
SMILES: Cl.O=c1n(CCCN2CCN(c3cccc(Cl)c3)CC2)nc2ccccn12
SELFIES: [Cl].[O][=C][N][Branch2][Ring1][=Branch2][C][C][C][N][C][C][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][Ring1][=N][N][=C][C][=C][C][=C][N][Ring2][Ring1][=Branch2][Ring1][=Branch1]
InChI: InChI=1S/C19H22ClN5O.ClH/c20-16-5-3-6-17(15-16)23-13-11-22(12-14-23)8-4-10-25-19(26)24-9-2-1-7-18(24)21-25;/h1-3,5-7,9,15H,4,8,10-14H2;1H
Topological polar surface area: 42.4
The molecule is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 3, 5 and 8 and prenyl groups at positions 2 and 4. It has a role as an antineoplastic agent and a plant metabolite. It is a member of xanthones and a polyphenol.
IUPAC name: 1,3,5,8-tetrahydroxy-2,4-bis(3-methylbut-2-enyl)xanthen-9-one
SMILES: CC(C)=CCc1c(O)c(CC=C(C)C)c2oc3c(O)ccc(O)c3c(=O)c2c1O
SELFIES: [C][C][Branch1][C][C][=C][C][C][=C][Branch1][C][O][C][Branch1][Branch2][C][C][=C][Branch1][C][C][C][=C][O][C][=C][Branch1][C][O][C][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][=Branch1][C][=O][C][Ring1][=N][=C][Ring2][Ring1][#Branch1][O]
InChI: InChI=1S/C23H24O6/c1-11(2)5-7-13-19(26)14(8-6-12(3)4)22-18(20(13)27)21(28)17-15(24)9-10-16(25)23(17)29-22/h5-6,9-10,24-27H,7-8H2,1-4H3
Topological polar surface area: 107.0
XLogP: 5.9
The molecule is a dioxo monocarboxylic acid anion that is the conjugate base of 2,3-diketogulonic acid, and the major species at pH 7.3. It has a role as a human metabolite. It is a dioxo monocarboxylic acid anion, a hydroxy monocarboxylic acid anion and a carbohydrate acid anion. It is a conjugate base of a 2,3-diketogulonic acid.
IUPAC name: (4R,5S)-4,5,6-trihydroxy-2,3-dioxohexanoate
SMILES: O=C([O-])C(=O)C(=O)[C@H](O)[C@@H](O)CO
SELFIES: [O][=C][Branch1][C][O-1][C][=Branch1][C][=O][C][=Branch1][C][=O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][O]
InChI: InChI=1S/C6H8O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-3,7-9H,1H2,(H,12,13)/p-1/t2-,3+/m0/s1
Topological polar surface area: 135.0
XLogP: -1.7
The molecule is a methoxycinnamic acid having a single methoxy substituent at the 4-position on the phenyl ring. It derives from a cinnamic acid.
IUPAC name: (E)-3-(4-methoxyphenyl)prop-2-enoic acid
SMILES: COc1ccc(/C=C/C(=O)O)cc1
SELFIES: [C][O][C][=C][C][=C][Branch1][Branch2][/C][=C][/C][=Branch1][C][=O][O][C][=C][Ring1][O]
InChI: InChI=1S/C10H10O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-7H,1H3,(H,11,12)/b7-4+
Topological polar surface area: 46.5
XLogP: 1.8
The molecule is an N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine in which the acyl group has 16 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine.
IUPAC name: N-[(E,2S,3R)-3-hydroxy-15-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadec-4-en-2-yl]hexadecanamide
SMILES: CCCCCCCCCCCCCCCC(O)=N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCC(C)C
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][=N][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][=C][/C][C][C][C][C][C][C][C][C][C][Branch1][C][C][C]
InChI: InChI=1S/C39H75NO8/c1-4-5-6-7-8-9-10-11-12-16-19-22-25-28-35(43)40-32(30-47-39-38(46)37(45)36(44)34(29-41)48-39)33(42)27-24-21-18-15-13-14-17-20-23-26-31(2)3/h24,27,31-34,36-39,41-42,44-46H,4-23,25-26,28-30H2,1-3H3,(H,40,43)/b27-24+/t32-,33+,34+,36+,37-,38+,39+/m0/s1
Topological polar surface area: 149.0
XLogP: 10.4
The molecule is the D-enantiomer of psicose. It has a role as an antilipemic drug, an antioxidant, a hypoglycemic agent and a plant metabolite. It is an enantiomer of a L-psicose.
IUPAC name: (3R,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one
SMILES: O=C(CO)[C@H](O)[C@H](O)[C@H](O)CO
SELFIES: [O][=C][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O]
InChI: InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5-,6+/m1/s1
Topological polar surface area: 118.0
XLogP: -3.2
The molecule is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of beta-D-4-deoxy-Delta(4)-GlcpA-(1->3)-beta-D-GlcpNAc. It is a monocarboxylic acid anion, a carbohydrate acid derivative anion and a beta-D-4-deoxy-Delta(4)-GlcpA-(1->3)-D-GlcpNAc(1-). It is a conjugate base of a 3-(4-deoxy-beta-D-gluc-4-enosyluronic acid)-N-acetyl-D-glucosamine.
IUPAC name: (2R,3R,4S)-2-[(2R,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate
SMILES: CC([O-])=N[C@@H]1[C@@H](O[C@@H]2OC(C(=O)O)=C[C@H](O)[C@H]2O)[C@H](O)[C@@H](CO)O[C@H]1O
SELFIES: [C][C][Branch1][C][O-1][=N][C@@H1][C@@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Ring2][Ring1][Branch1][O]
InChI: InChI=1S/C14H21NO11/c1-4(17)15-8-11(10(20)7(3-16)24-13(8)23)26-14-9(19)5(18)2-6(25-14)12(21)22/h2,5,7-11,13-14,16,18-20,23H,3H2,1H3,(H,15,17)(H,21,22)/p-1/t5-,7+,8+,9+,10+,11+,13+,14-/m0/s1
Topological polar surface area: 198.0
XLogP: -2.7
The molecule is a C-glycosyl compound that is apigenin substituted by beta-D-glucopyranosyl and an alpha-L-arabinopyranosyl moieties at positions 6 and 8 via C-glycosidic linkages. It has a role as an antinematodal drug and an antioxidant. It is a C-glycosyl compound and a trihydroxyflavone. It derives from an apigenin.
IUPAC name: 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one
SMILES: O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12
SELFIES: [O][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][=C][Branch1][S][C@@H1][O][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C][Branch1][C][O][=C][Branch2][Ring1][Ring2][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][Branch1][C][O][=C][Ring2][Ring2][#Branch1][Ring2][Ring1][N]
InChI: InChI=1S/C26H28O14/c27-6-13-18(32)21(35)23(37)26(40-13)15-19(33)14-10(29)5-12(8-1-3-9(28)4-2-8)39-24(14)16(20(15)34)25-22(36)17(31)11(30)7-38-25/h1-5,11,13,17-18,21-23,25-28,30-37H,6-7H2/t11-,13+,17-,18+,21-,22+,23+,25-,26-/m0/s1
Topological polar surface area: 247.0
XLogP: -2.2
The molecule is a member of the class of methyl myo-inositols that is cyclohexane-1,2,3,4,5-pentol substituted by a methoxy group at position 6 (the 1R,2R,3S,4S,5R,6S-isomer). It has a role as a plant metabolite.
IUPAC name: (1R,2S,4R,5R)-6-methoxycyclohexane-1,2,3,4,5-pentol
SMILES: COC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O
SELFIES: [C][O][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O]
InChI: InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4+,5-,6-,7?/m1/s1
Topological polar surface area: 110.0
XLogP: -3.2
The molecule is an organic disulfide isolated from the whole broth of the marine-derived fungus Exserohilum rostratum and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a bridged compound, a cyclic ketone, a lactam, an organic disulfide, an organic heterohexacyclic compound, a secondary alcohol, a dithiol and a diol.
IUPAC name: (1R,4R,5R,6R,9S,11R,14R,15R,16R,19S)-5,15-dihydroxy-6,16-bis(sulfanyl)-21,22-dithia-3,13-diazahexacyclo[9.9.2.01,13.03,11.04,9.014,19]docosane-2,8,12,18-tetrone
SMILES: O=C1C[C@@H](S)[C@H](O)[C@H]2[C@@H]1C[C@@]13SS[C@]4(C[C@@H]5C(=O)C[C@@H](S)[C@H](O)[C@@H]5N4C1=O)C(=O)N23
SELFIES: [O][=C][C][C@@H1][Branch1][C][S][C@H1][Branch1][C][O][C@H1][C@@H1][Ring1][Branch2][C][C@@][S][S][C@][Branch2][Ring1][#Branch2][C][C@@H1][C][=Branch1][C][=O][C][C@@H1][Branch1][C][S][C@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][N][Ring1][N][C][Ring1][S][=O][C][=Branch1][C][=O][N][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring2]
InChI: InChI=1S/C18H20N2O6S4/c21-7-1-9(27)13(23)11-5(7)3-17-15(25)20-12-6(8(22)2-10(28)14(12)24)4-18(20,30-29-17)16(26)19(11)17/h5-6,9-14,23-24,27-28H,1-4H2/t5-,6-,9-,10-,11-,12-,13+,14+,17-,18-/m1/s1
Topological polar surface area: 168.0
XLogP: -1.7
The molecule is an acetate ester obtained by the formal condensation of phenol with acetic acid. It is a member of phenyl acetates and a member of benzenes. It derives from a phenol.
IUPAC name: phenyl acetate
SMILES: CC(=O)Oc1ccccc1
SELFIES: [C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C8H8O2/c1-7(9)10-8-5-3-2-4-6-8/h2-6H,1H3
Topological polar surface area: 26.3
XLogP: 1.5
The molecule is a tripeptide composed of L-threonine and two L-alanine units joined by peptide linkages. It has a role as a metabolite. It derives from a L-threonine and a L-alanine.
IUPAC name: (2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]propanoyl]amino]propanoic acid
SMILES: C[C@H](N=C(O)[C@H](C)N=C(O)[C@@H](N)[C@@H](C)O)C(=O)O
SELFIES: [C][C@H1][Branch2][Ring1][Branch2][N][=C][Branch1][C][O][C@H1][Branch1][C][C][N][=C][Branch1][C][O][C@@H1][Branch1][C][N][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C10H19N3O5/c1-4(8(15)13-5(2)10(17)18)12-9(16)7(11)6(3)14/h4-7,14H,11H2,1-3H3,(H,12,16)(H,13,15)(H,17,18)/t4-,5-,6+,7-/m0/s1
Topological polar surface area: 142.0
XLogP: -4.3
The molecule is a pentacyclic triterpenoid of D:C-friedooleanane-type triterpenoids isolated from the stems of Lagenaria siceraria and roots of Coriaria intermedia and has been found to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a pentacyclic triterpenoid and a hydroxy monocarboxylic acid.
IUPAC name: (2S,4aS,6aS,8aR,10S,12aS,14aS,14bR)-10-hydroxy-2,4a,6a,9,9,12a,14a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-2-carboxylic acid
SMILES: CC1(C)[C@@H](O)CC[C@]2(C)C3=C(CC[C@@H]12)[C@@]1(C)CC[C@@]2(C)CC[C@](C)(C(=O)O)C[C@H]2[C@]1(C)CC3
SELFIES: [C][C][Branch1][C][C][C@@H1][Branch1][C][O][C][C][C@][Branch1][C][C][C][=C][Branch1][Branch2][C][C][C@@H1][Ring1][=N][Ring1][#Branch1][C@@][Branch1][C][C][C][C][C@@][Branch1][C][C][C][C][C@][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@H1][Ring1][O][C@][Ring1][S][Branch1][C][C][C][C][Ring2][Ring1][Branch2]
InChI: InChI=1S/C30H48O3/c1-25(2)21-9-8-20-19(28(21,5)12-11-23(25)31)10-13-30(7)22-18-27(4,24(32)33)15-14-26(22,3)16-17-29(20,30)6/h21-23,31H,8-18H2,1-7H3,(H,32,33)/t21-,22+,23-,26+,27-,28+,29+,30-/m0/s1
Topological polar surface area: 57.5
XLogP: 7.2
The molecule is a heterodetic cyclic peptide consisting of N-acylated trytophan, 3,5-dichloro-4-hydroxyphenylglycine, 4-hydroxyphenylglycine, 3,5-dichloro-4-hydroxyphenylglycyl, tyrosine and 4-hydroxyphenylglycine residues joined in sequence and in which the side-chain of the central 4-hydroxyphenylglycine residue is attached to the side-chain of the tryptophan via a C3-C7 bond and to the side-chain of the tyrosine via an ether bond from C5. It is isolated from the culture broth of Streptomyces and has anti-HIV-1 activity. It has a role as a metabolite, an antimicrobial agent and an anti-HIV-1 agent. It is a peptide antibiotic, an organochlorine compound, a member of phenols, a heterodetic cyclic peptide, a cyclic ether and a member of indoles.
IUPAC name: (2R)-2-[[(18R,21R,24R,27R,30S)-21,27-bis(3,5-dichloro-4-hydroxyphenyl)-18-[[2-(3,5-dichloro-4-hydroxyphenyl)-2-oxoacetyl]amino]-37-hydroxy-29-methyl-19,22,25,28-tetraoxo-2-oxa-14,20,23,26,29-pentazahexacyclo[30.2.2.13,7.05,24.08,13.012,16]heptatriaconta-1(34),3,5,7(37),8,10,12,15,32,35-decaene-30-carbonyl]amino]-2-(4-hydroxyphenyl)acetic acid
SMILES: CN1C(=O)[C@@H](c2cc(Cl)c(O)c(Cl)c2)N=C(O)[C@@H]2N=C(O)[C@@H](c3cc(Cl)c(O)c(Cl)c3)N=C(O)[C@H](NC(=O)C(=O)c3cc(Cl)c(O)c(Cl)c3)Cc3c[nH]c4c(cccc34)-c3cc2cc(c3O)Oc2ccc(cc2)C[C@H]1C(O)=N[C@@H](C(=O)O)c1ccc(O)cc1
SELFIES: [C][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][C][C][=C][C][Branch1][C][Cl][=C][Branch1][C][O][C][Branch1][C][Cl][=C][Ring1][=Branch2][N][=C][Branch1][C][O][C@@H1][N][=C][Branch1][C][O][C@@H1][Branch2][Ring1][C][C][=C][C][Branch1][C][Cl][=C][Branch1][C][O][C][Branch1][C][Cl][=C][Ring1][=Branch2][N][=C][Branch1][C][O][C@H1][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][O][C][Branch1][C][Cl][=C][Ring1][=Branch2][C][C][=C][NH1][C][=C][Branch1][=Branch2][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=C][C][Ring2][Ring2][=N][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C@H1][Ring2][=Branch1][#Branch2][C][Branch1][C][O][=N][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C61H45Cl6N7O15/c1-74-43(56(82)73-48(61(87)88)25-7-9-31(75)10-8-25)13-24-5-11-32(12-6-24)89-44-22-26-14-35(51(44)77)34-4-2-3-33-30(23-68-49(33)34)21-42(69-59(85)50(76)29-19-40(66)54(80)41(67)20-29)55(81)70-46(27-15-36(62)52(78)37(63)16-27)57(83)71-45(26)58(84)72-47(60(74)86)28-17-38(64)53(79)39(65)18-28/h2-12,14-20,22-23,42-43,45-48,68,75,77-80H,13,21H2,1H3,(H,69,85)(H,70,81)(H,71,83)(H,72,84)(H,73,82)(H,87,88)/t42-,43+,45-,46-,47-,48-/m1/s1
Topological polar surface area: 346.0
XLogP: 9.8
The molecule is a 1-hexadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-) obtained by deprotonation of the phosphate OH group of 1-hexadecanoyl-2-(5Z,8Z,11Z,14Z-icosatetraenoyl)-sn-glycero-3-phospho-D-myo-inositol; major species at pH 7.3. It is a 1-hexadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-), a phosphatidylinositol 36:4(1-) and a 1-acyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol(1-). It is a conjugate base of a 1-hexadecanoyl-2-(5Z,8Z,11Z,14Z-icosatetraenoyl)-sn-glycero-3-phospho-D-myo-inositol.
IUPAC name: [(2R)-3-hexadecanoyloxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O
SELFIES: [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][=Branch1][C][O][C][=Branch1][C][=O][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@H1][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O]
InChI: InChI=1S/C45H79O13P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(47)57-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)35-55-38(46)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h11,13,17-18,20,22,26,28,37,40-45,48-52H,3-10,12,14-16,19,21,23-25,27,29-36H2,1-2H3,(H,53,54)/p-1/b13-11-,18-17-,22-20-,28-26-/t37-,40?,41-,42+,43-,44-,45?/m1/s1
Topological polar surface area: 212.0
XLogP: 9.3