introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a nucleobase analogue that is uracil substituted with a methyl group at position 6 and a (1E)-3-oxobut-1-en-1-yl group at position 5; one of 20 modifications to the potent microbial riboflavin-based metabolite antigen 5-(2-oxopropylideneamino)-6-D-ribityl aminouracil (5-OP-RU), an activator of mucosal-associated invariant T (MAIT) cells when presented by the MR1 protein (reported in MED:32123373). It has a role as an epitope. It is a nucleobase analogue and a pyrimidone. It derives from a uracil.
IUPAC name: 6-methyl-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidine-2,4-dione
SMILES: CC(=O)/C=C/c1c(C)nc(O)nc1O
SELFIES: [C][C][=Branch1][C][=O][/C][=C][/C][=C][Branch1][C][C][N][=C][Branch1][C][O][N][=C][Ring1][Branch2][O]
InChI: InChI=1S/C9H10N2O3/c1-5(12)3-4-7-6(2)10-9(14)11-8(7)13/h3-4H,1-2H3,(H2,10,11,13,14)/b4-3+
Topological polar surface area: 75.3
XLogP: -0.5
The molecule is a C19-gibberellin, initially identified in Phaseolus coccineus and differing from gibberellin A1 by the conversion of the OH at C-2 (gibbane numbering) into an epoxide across C-2 and C-3. It is a lactone, a C19-gibberellin and a gibberellin monocarboxylic acid.
IUPAC name: (1R,2R,5S,8S,9S,10R,11S,12R,14S)-5-hydroxy-11-methyl-6-methylidene-17-oxo-13,16-dioxahexacyclo[9.4.2.15,8.01,10.02,8.012,14]octadecane-9-carboxylic acid
SMILES: C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C[C@@H]4O[C@@H]4[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O
SELFIES: [C][=C][C][C@][C][C@@][Ring1][Branch1][Branch1][C][O][C][C][C@H1][Ring1][#Branch1][C@@][C][C@@H1][O][C@@H1][Ring1][Ring1][C@@][Branch1][C][C][Branch1][Branch2][C][=Branch1][C][=O][O][Ring1][#Branch2][C@H1][Ring1][O][C@@H1][Ring2][Ring1][Ring1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C19H22O6/c1-8-5-17-7-18(8,23)4-3-10(17)19-6-9-13(24-9)16(2,15(22)25-19)12(19)11(17)14(20)21/h9-13,23H,1,3-7H2,2H3,(H,20,21)/t9-,10+,11+,12+,13-,16-,17-,18-,19+/m0/s1
Topological polar surface area: 96.4
XLogP: 0.2
The molecule is an amino disaccharide consisting of 2-acetamido-2-deoxy-beta-D-glucopyranose and D-galactopyranose residues joined by a (1->3) glycosidic bond. It is an amino disaccharide and a member of acetamides. It derives from a D-galactopyranose and a N-acetyl-beta-D-glucosamine.
IUPAC name: N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1[C@H](O[C@H]2[C@@H](O)[C@@H](CO)OC(O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][Ring1][Branch1][O][C@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C][Branch1][C][O][C@@H1][Ring1][#Branch2][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Branch1][O]
InChI: InChI=1S/C14H25NO11/c1-4(18)15-7-10(21)8(19)5(2-16)25-14(7)26-12-9(20)6(3-17)24-13(23)11(12)22/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8-,9+,10-,11-,12+,13?,14+/m1/s1
Topological polar surface area: 198.0
XLogP: -4.2
The molecule is a monosaccharide derivative that is beta-D-glucopyranose in which the hydroxy group at position 1 is substituted by a [(2S)-2-(2-hydroxypropan-2-yl)-7-oxo-2,3-dihydro-7H-furo[3,2-g][1]benzopyran-9-yl]oxy group. It is a natural product found in several plant species including Ruta graveolens and Citropsis articulata. It has a role as a plant metabolite, an antiplasmodial drug and an antibacterial agent. It is a beta-D-glucoside, a monosaccharide derivative and a member of psoralens.
IUPAC name: (2S)-2-(2-hydroxypropan-2-yl)-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrofuro[3,2-g]chromen-7-one
SMILES: CC(C)(O)[C@@H]1Cc2cc3ccc(=O)oc3c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2O1
SELFIES: [C][C][Branch1][C][C][Branch1][C][O][C@@H1][C][C][=C][C][C][=C][C][=Branch1][C][=O][O][C][=Ring1][#Branch1][C][Branch2][Ring1][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][Ring2][Ring1][#Branch1][O][Ring2][Ring1][#Branch2]
InChI: InChI=1S/C20H24O10/c1-20(2,26)11-6-9-5-8-3-4-12(22)29-16(8)18(17(9)28-11)30-19-15(25)14(24)13(23)10(7-21)27-19/h3-5,10-11,13-15,19,21,23-26H,6-7H2,1-2H3/t10-,11+,13-,14+,15-,19+/m1/s1
Topological polar surface area: 155.0
XLogP: -0.2
The molecule is a methylcatechol that is 3-nitrocatechol carrying a methyl substituent at position 5. It is a nitrotoluene and a methylcatechol.
IUPAC name: 5-methyl-3-nitrobenzene-1,2-diol
SMILES: Cc1cc(O)c(O)c([N+](=O)[O-])c1
SELFIES: [C][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][O]
InChI: InChI=1S/C7H7NO4/c1-4-2-5(8(11)12)7(10)6(9)3-4/h2-3,9-10H,1H3
Topological polar surface area: 86.3
XLogP: 1.6
The molecule is a sesquiterpenoid and cyclic ketone that is (1E,4E,8E)-alpha-humulene which is substituted by an oxo group at the carbon atom attached to two double bonds. It is obtained by steam distillation from a type of edible ginger, Zingiber zerumbet Smith, grown particularly in southeast Asia. It has a role as an anti-inflammatory agent, a plant metabolite and a glioma-associated oncogene inhibitor. It is a sesquiterpenoid and a cyclic ketone. It derives from a hydride of an alpha-humulene.
IUPAC name: (2E,6E,10E)-2,6,9,9-tetramethylcycloundeca-2,6,10-trien-1-one
SMILES: C/C1=C\CC(C)(C)/C=C/C(=O)/C(C)=C/CC1
SELFIES: [C][/C][=C][\C][C][Branch1][C][C][Branch1][C][C][/C][=C][/C][=Branch1][C][=O][/C][Branch1][C][C][=C][/C][C][Ring1][#C]
InChI: InChI=1S/C15H22O/c1-12-6-5-7-13(2)14(16)9-11-15(3,4)10-8-12/h7-9,11H,5-6,10H2,1-4H3/b11-9+,12-8+,13-7+
Topological polar surface area: 17.1
XLogP: 3.9
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 (10Z,13Z,16Z,19Z,22Z,25Z)-3-oxooctacosahexaenoic acid. It is a 3-oxo-fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (10Z,13Z,16Z,19Z,22Z,25Z)-3-oxooctacosahexaenoyl-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] (10Z,13Z,16Z,19Z,22Z,25Z)-3-oxooctacosa-10,13,16,19,22,25-hexaenethioate
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=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][=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/C49H76N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-37(57)32-40(59)78-31-30-51-39(58)28-29-52-47(62)44(61)49(2,3)34-71-77(68,69)74-76(66,67)70-33-38-43(73-75(63,64)65)42(60)48(72-38)56-36-55-41-45(50)53-35-54-46(41)56/h5-6,8-9,11-12,14-15,17-18,20-21,35-36,38,42-44,48,60-61H,4,7,10,13,16,19,22-34H2,1-3H3,(H,51,58)(H,52,62)(H,66,67)(H,68,69)(H2,50,53,54)(H2,63,64,65)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t38-,42-,43-,44+,48-/m1/s1
Topological polar surface area: 406.0
XLogP: 2.6
The molecule is a dipeptide composed of two L-threonine units joined by a peptide linkage. It has a role as a Mycoplasma genitalium metabolite. It derives from a L-threonine.
IUPAC name: (2S,3R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid
SMILES: C[C@@H](O)[C@H](N)C(O)=N[C@H](C(=O)O)[C@@H](C)O
SELFIES: [C][C@@H1][Branch1][C][O][C@H1][Branch1][C][N][C][Branch1][C][O][=N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][C][O]
InChI: InChI=1S/C8H16N2O5/c1-3(11)5(9)7(13)10-6(4(2)12)8(14)15/h3-6,11-12H,9H2,1-2H3,(H,10,13)(H,14,15)/t3-,4-,5+,6+/m1/s1
Topological polar surface area: 133.0
XLogP: -4.5
The molecule is a member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 4, 2' and 6', a methoxy group at position 4' and a prenyl group at position 3'. It has a role as a plant metabolite and a bone density conservation agent. It is an aromatic ether, a member of chalcones and a polyphenol. It derives from a trans-chalcone. It is a conjugate acid of a xanthogalenol(1-).
IUPAC name: (E)-1-[2,6-dihydroxy-4-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
SMILES: COc1cc(O)c(C(=O)/C=C/c2ccc(O)cc2)c(O)c1CC=C(C)C
SELFIES: [C][O][C][=C][C][Branch1][C][O][=C][Branch2][Ring1][C][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Branch1][C][O][=C][Ring2][Ring1][Ring1][C][C][=C][Branch1][C][C][C]
InChI: InChI=1S/C21H22O5/c1-13(2)4-10-16-19(26-3)12-18(24)20(21(16)25)17(23)11-7-14-5-8-15(22)9-6-14/h4-9,11-12,22,24-25H,10H2,1-3H3/b11-7+
Topological polar surface area: 87.0
XLogP: 5.1
The molecule is a glycosyloxyflavone that is 4',5,7-trihydroxy-3-methoxyflavone attached to a 6-O-alpha-L-arabinofuranosyl-beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It is isolated from the whole plant of Lepisorus contortus. It has a role as a metabolite. It is a disaccharide derivative, a glycosyloxyflavone, a dihydroxyflavone and a monomethoxyflavone.
IUPAC name: 7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-3-methoxychromen-4-one
SMILES: COc1c(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](CO)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2c1=O
SELFIES: [C][O][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][=C][C][Branch2][Ring2][=Branch1][O][C@@H1][O][C@H1][Branch2][Ring1][C][C][O][C@@H1][O][C@@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][Ring1][O][=C][C][Branch1][C][O][=C][Ring2][Ring1][N][C][Ring2][Ring2][#Branch1][=O]
InChI: InChI=1S/C27H30O15/c1-37-25-20(33)17-13(30)6-12(7-14(17)40-24(25)10-2-4-11(29)5-3-10)39-27-23(36)21(34)19(32)16(42-27)9-38-26-22(35)18(31)15(8-28)41-26/h2-7,15-16,18-19,21-23,26-32,34-36H,8-9H2,1H3/t15-,16+,18-,19+,21-,22+,23+,26+,27+/m0/s1
Topological polar surface area: 234.0
XLogP: -0.5
The molecule is a 4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one in which both chiral centres have S configuration. It has a role as an expectorant. It is an enantiomer of a (R)-(+)-verbenone.
IUPAC name: (1S,5S)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one
SMILES: CC1=CC(=O)[C@H]2C[C@@H]1C2(C)C
SELFIES: [C][C][=C][C][=Branch1][C][=O][C@H1][C][C@@H1][Ring1][#Branch1][C][Ring1][Ring2][Branch1][C][C][C]
InChI: InChI=1S/C10H14O/c1-6-4-9(11)8-5-7(6)10(8,2)3/h4,7-8H,5H2,1-3H3/t7-,8+/m0/s1
Topological polar surface area: 17.1
XLogP: 1.6
The molecule is a 2-(tert-butylimino)-5-phenyl-3-(propan-2-yl)-1,3,5-thiadiazinan-4-one in which the C=N double bond has Z configuration. It has a role as an insecticide and a member of homopteran inhibitor of chitin biosynthesis.
IUPAC name: 2-tert-butylimino-5-phenyl-3-propan-2-yl-1,3,5-thiadiazinan-4-one
SMILES: CC(C)N1C(=O)N(c2ccccc2)CSC1=NC(C)(C)C
SELFIES: [C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][S][C][Ring1][=N][=N][C][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C16H23N3OS/c1-12(2)19-14(17-16(3,4)5)21-11-18(15(19)20)13-9-7-6-8-10-13/h6-10,12H,11H2,1-5H3
Topological polar surface area: 61.2
XLogP: 3.8
The molecule is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (20R)-20-hydroxyhenicosanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (20R)-20-hydroxyhenicosanoic acid. It is a conjugate acid of an ascr#38(1-).
IUPAC name: (20R)-20-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhenicosanoic acid
SMILES: C[C@H](CCCCCCCCCCCCCCCCCCC(=O)O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
SELFIES: [C][C@H1][Branch2][Ring1][Branch2][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][O][C@@H1][O][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C][C@H1][Ring1][Branch2][O]
InChI: InChI=1S/C27H52O6/c1-22(32-27-25(29)21-24(28)23(2)33-27)19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-26(30)31/h22-25,27-29H,3-21H2,1-2H3,(H,30,31)/t22-,23+,24-,25-,27-/m1/s1
Topological polar surface area: 96.2
XLogP: 8.0
The molecule is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#20-CoA; major species at pH 7.3. It is a conjugate base of an oscr#20-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-[2-[12-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxydodecanoylsulfanyl]ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphate
SMILES: C[C@@H]1O[C@@H](OCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)([O-])[O-])[C@H](O)C[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Branch2][Ring1][O][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O-1][C][C][N][=C][Branch1][C][O-1][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-1][O-1][C@H1][Branch1][C][O][C][C@H1][Ring2][=Branch1][Branch1][O]
InChI: InChI=1S/C39H68N7O21P3S/c1-24-25(47)19-26(48)38(64-24)61-17-12-10-8-6-4-5-7-9-11-13-29(50)71-18-16-41-28(49)14-15-42-36(53)33(52)39(2,3)21-63-70(59,60)67-69(57,58)62-20-27-32(66-68(54,55)56)31(51)37(65-27)46-23-45-30-34(40)43-22-44-35(30)46/h22-27,31-33,37-38,47-48,51-52H,4-21H2,1-3H3,(H,41,49)(H,42,53)(H,57,58)(H,59,60)(H2,40,43,44)(H2,54,55,56)/p-4/t24-,25+,26+,27+,31+,32+,33-,37+,38+/m0/s1
Topological polar surface area: 459.0
XLogP: -2.5
The molecule is an aminoimidazole that is 1H-imidazole substituted by an amino group at position 4. It derives from a hydride of a 1H-imidazole.
IUPAC name: 1H-imidazol-5-amine
SMILES: Nc1cnc[nH]1
SELFIES: [N][C][=C][N][=C][NH1][Ring1][Branch1]
InChI: InChI=1S/C3H5N3/c4-3-1-5-2-6-3/h1-2H,4H2,(H,5,6)
Topological polar surface area: 54.7
XLogP: -0.3
The molecule is a meroterpenoid found in Penicillium rubrum and has been shown to exhibit inhibitory activity against caspase-1. It has a role as a cysteine protease inhibitor and a Penicillium metabolite. It is a cyclic terpene ketone, a meroterpenoid, a carbotricyclic compound, a tertiary alcohol, a methyl ester, a beta-diketone, a dicarboxylic acid monoester and a tertiary alpha-hydroxy ketone.
IUPAC name: 3-[(1R,2S,6S,7S,9R,11S)-11-hydroxy-1-methoxycarbonyl-2,6,9,11-tetramethyl-13-methylidene-10,12-dioxo-5-prop-1-en-2-yl-6-tricyclo[7.3.1.02,7]tridec-4-enyl]propanoic acid
SMILES: C=C(C)C1=CC[C@@]2(C)[C@@H](C[C@]3(C)C(=C)[C@@]2(C(=O)OC)C(=O)[C@@](C)(O)C3=O)[C@]1(C)CCC(=O)O
SELFIES: [C][=C][Branch1][C][C][C][=C][C][C@@][Branch1][C][C][C@@H1][Branch2][Ring2][Ring2][C][C@][Branch1][C][C][C][=Branch1][C][=C][C@@][Ring1][=Branch2][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C@@][Branch1][C][C][Branch1][C][O][C][Ring1][#C][=O][C@][Ring2][Ring1][Branch2][Branch1][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C26H34O7/c1-14(2)16-9-12-24(6)17(22(16,4)11-10-18(27)28)13-23(5)15(3)26(24,21(31)33-8)20(30)25(7,32)19(23)29/h9,17,32H,1,3,10-13H2,2,4-8H3,(H,27,28)/t17-,22+,23+,24-,25-,26-/m0/s1
Topological polar surface area: 118.0
XLogP: 3.3
The molecule is an N(2)-acetylglutamine that has L-configuration. It has a role as a human metabolite. It is a N-acetyl-L-amino acid, a N(2)-acyl-L-glutamine and a N(2)-acetylglutamine. It is a conjugate acid of a N-acetyl-L-glutaminate. It is an enantiomer of a N(2)-acetyl-D-glutamine.
IUPAC name: (2S)-2-acetamido-5-amino-5-oxopentanoic acid
SMILES: CC(O)=N[C@@H](CCC(=N)O)C(=O)O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=N][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C7H12N2O4/c1-4(10)9-5(7(12)13)2-3-6(8)11/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13)/t5-/m0/s1
Topological polar surface area: 110.0
XLogP: -1.4
The molecule is an N-acetyl-beta-D-glucosaminide in which the anomeric hydroxy hydrogen is replaced by a 2-nitrophenyl group. It has a role as a chromogenic compound. It is a C-nitro compound and a N-acetyl-beta-D-glucosaminide. It derives from a 2-nitrophenol.
IUPAC name: N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(2-nitrophenoxy)oxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1[C@H](Oc2ccccc2[N+](=O)[O-])O[C@H](CO)[C@@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch1][#C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Ring1][O]
InChI: InChI=1S/C14H18N2O8/c1-7(18)15-11-13(20)12(19)10(6-17)24-14(11)23-9-5-3-2-4-8(9)16(21)22/h2-5,10-14,17,19-20H,6H2,1H3,(H,15,18)/t10-,11-,12-,13-,14-/m1/s1
Topological polar surface area: 154.0
XLogP: -1.2
The molecule is an omega-hydroxy-long-chain fatty acid that is heptadecanoic acid (margaric acid) in which one of the hydrogens of the terminal methyl group has been replaced by a hydroxy group. It derives from a heptadecanoic acid.
IUPAC name: 17-hydroxyheptadecanoic acid
SMILES: O=C(O)CCCCCCCCCCCCCCCCO
SELFIES: [O][=C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O]
InChI: InChI=1S/C17H34O3/c18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17(19)20/h18H,1-16H2,(H,19,20)
Topological polar surface area: 57.5
XLogP: 5.3
The molecule is a diterpene that consists of decalin bearing four methyl substituents at positions 1, 2, 5 and 5 as well as a 3-methylpentyl substituent at position 1. It is a diterpene and a terpenoid fundamental parent.
IUPAC name: 3,4,8,8-tetramethyl-4-(3-methylpentyl)-1,2,3,4a,5,6,7,8a-octahydronaphthalene
SMILES: CCC(C)CCC1(C)C(C)CCC2C1CCCC2(C)C
SELFIES: [C][C][C][Branch1][C][C][C][C][C][Branch1][C][C][C][Branch1][C][C][C][C][C][C][Ring1][Branch2][C][C][C][C][Ring1][=Branch1][Branch1][C][C][C]
InChI: InChI=1S/C20H38/c1-7-15(2)12-14-20(6)16(3)10-11-17-18(20)9-8-13-19(17,4)5/h15-18H,7-14H2,1-6H3
Topological polar surface area: 0.0
XLogP: 8.6
The molecule is an organic bromide salt that containing equal numbers of dodecyl(triphenyl)phosphonium cations and bromide anions. It contains a dodecyl(triphenyl)phosphonium.
IUPAC name: dodecyl(triphenyl)phosphanium;bromide
SMILES: CCCCCCCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][P+1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1].[Br-1]
InChI: InChI=1S/C30H40P.BrH/c1-2-3-4-5-6-7-8-9-10-20-27-31(28-21-14-11-15-22-28,29-23-16-12-17-24-29)30-25-18-13-19-26-30;/h11-19,21-26H,2-10,20,27H2,1H3;1H/q+1;/p-1
Topological polar surface area: 0.0
The molecule is a sesquiterpene alkaloid that is a macrolide incorporating a substituted dihydroagarofuran and a pyrindine ring. Isolated from Maytenus emarginata, it exhibits strong cytotoxicity against human epidermoid carcinoma of the nasopharynx (KB), ileocecal adenocarcinoma (HCT-8), melanoma (RPMI-7951) and medulloblastoma (TE-671) tumor cells, and against murine leukemia (P-388). It has a role as a metabolite and an antineoplastic agent. It is an acetate ester, a benzoate ester, a dihydroagarofuran sesquiterpenoid, a macrolide, a member of methylpyridines, a pyridine alkaloid, a pyridone and a sesquiterpene alkaloid. It derives from an evonine.
IUPAC name: [(1S,3R,13S,14R,17S,18R,19R,20R,21S,22S,23R,24R,25S)-21,24-diacetyloxy-20-(acetyloxymethyl)-19-benzoyloxy-22,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-18-yl] 1-methyl-6-oxopyridine-3-carboxylate
SMILES: CC(=O)OC[C@]12[C@H](OC(C)=O)[C@@H](O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1[C@@H](C)[C@@H](C)C(=O)O[C@@H]([C@H](OC(=O)c1ccc(=O)n(C)c1)[C@@H]2OC(=O)c1ccccc1)[C@]4(C)O
SELFIES: [C][C][=Branch1][C][=O][O][C][C@][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@H1][Branch1][C][O][C@@H1][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@][Ring1][#C][O][C@@][Ring1][=Branch2][Branch1][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C@@H1][Branch1][C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][O][C@@H1][Branch2][Ring2][=Branch2][C@H1][Branch2][Ring1][Ring2][O][C][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Ring1][Branch2][C@@H1][Ring2][Ring2][P][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@][Ring2][Ring2][=N][Branch1][C][C][O]
InChI: InChI=1S/C46H50N2O18/c1-22-23(2)39(54)64-37-34(63-41(56)28-16-17-30(52)48(8)19-28)38(65-40(55)27-13-10-9-11-14-27)45(21-59-24(3)49)36(62-26(5)51)33(53)31-35(61-25(4)50)46(45,44(37,7)58)66-43(31,6)20-60-42(57)29-15-12-18-47-32(22)29/h9-19,22-23,31,33-38,53,58H,20-21H2,1-8H3/t22-,23+,31+,33-,34-,35+,36+,37-,38-,43-,44-,45+,46-/m0/s1
Topological polar surface area: 267.0
XLogP: 1.4
The molecule is am member of the class of imidazoles carrying piperidin-4-yl, 4-fluophenyl and 2-aminopyrimidin-4-yl substituents at posiitons 1, 4 and 5 respectively. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor, an angiogenesis inhibitor and an anti-inflammatory agent. It is a member of piperidines, an organofluorine compound, an aminopyrimidine and a member of imidazoles.
IUPAC name: 4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidin-2-amine
SMILES: N=c1nc(-c2c(-c3ccc(F)cc3)ncn2C2CCNCC2)cc[nH]1
SELFIES: [N][=C][N][=C][Branch2][Ring1][=N][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=C][N][Ring1][N][C][C][C][N][C][C][Ring1][=Branch1][C][=C][NH1][Ring2][Ring1][Branch2]
InChI: InChI=1S/C18H19FN6/c19-13-3-1-12(2-4-13)16-17(15-7-10-22-18(20)24-15)25(11-23-16)14-5-8-21-9-6-14/h1-4,7,10-11,14,21H,5-6,8-9H2,(H2,20,22,24)
Topological polar surface area: 81.6
XLogP: 1.4
The molecule is a member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 3, 4, 2' and 4', a prenyl group at position 3' and a 6-methyl-6-(4-methylpent-3-en-1-yl)-3,6-dihydro-2H-pyran ring fused across positions 5' and 6' It has a role as a plant metabolite. It is a member of chalcones, a chromenol and a polyphenol.
IUPAC name: (E)-1-[5,7-dihydroxy-2-methyl-6-(3-methylbut-2-enyl)-2-(4-methylpent-3-enyl)chromen-8-yl]-3-(3,4-dihydroxyphenyl)prop-2-en-1-one
SMILES: CC(C)=CCCC1(C)C=Cc2c(O)c(CC=C(C)C)c(O)c(C(=O)/C=C/c3ccc(O)c(O)c3)c2O1
SELFIES: [C][C][Branch1][C][C][=C][C][C][C][Branch1][C][C][C][=C][C][=C][Branch1][C][O][C][Branch1][Branch2][C][C][=C][Branch1][C][C][C][=C][Branch1][C][O][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][=C][Ring2][Ring1][=Branch2][O][Ring2][Ring1][=C]
InChI: InChI=1S/C30H34O6/c1-18(2)7-6-15-30(5)16-14-22-27(34)21(11-8-19(3)4)28(35)26(29(22)36-30)24(32)13-10-20-9-12-23(31)25(33)17-20/h7-10,12-14,16-17,31,33-35H,6,11,15H2,1-5H3/b13-10+
Topological polar surface area: 107.0
XLogP: 7.6
The molecule is a fatty acid ester resulting from the formal condensation of the carboxy group of linoleic acid with the hydroxy group of propanol. It has a role as a bacterial metabolite. It derives from a linoleic acid.
IUPAC name: propyl (9Z,12Z)-octadeca-9,12-dienoate
SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCC
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][C]
InChI: InChI=1S/C21H38O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(22)23-20-4-2/h8-9,11-12H,3-7,10,13-20H2,1-2H3/b9-8-,12-11-
Topological polar surface area: 26.3
XLogP: 7.8