introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a citronellol that is oct-6-ene substituted by a hydroxy group at position 1 and methyl groups at positions 3 and 7 (the 3R-enantiomer). It is an enantiomer of a (S)-(-)-citronellol.
IUPAC name: (3R)-3,7-dimethyloct-6-en-1-ol
SMILES: CC(C)=CCC[C@@H](C)CCO
SELFIES: [C][C][Branch1][C][C][=C][C][C][C@@H1][Branch1][C][C][C][C][O]
InChI: InChI=1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h5,10-11H,4,6-8H2,1-3H3/t10-/m1/s1
Topological polar surface area: 20.2
XLogP: 3.2
The molecule is an acetate ester, a gamma-lactone, a cyclic terpene ketone, an enone, a limonoid and an organic heterotetracyclic compound. It has a role as a plant metabolite.
IUPAC name: [(3bR,4R,5aR,9aR,9bR,11aR)-3b,6,6,9a,11a-pentamethyl-2,7-dioxo-4,5,5a,9b,10,11-hexahydronaphtho[2,1-e][1]benzofuran-4-yl] acetate
SMILES: CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)OC(=O)C=C3[C@@]21C
SELFIES: [C][C][=Branch1][C][=O][O][C@@H1][C][C@H1][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][C][=C][C@][Ring1][=Branch2][Branch1][C][C][C@H1][C][C][C@@][Branch1][C][C][O][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C@@][Ring1][O][Ring2][Ring1][#Branch1][C]
InChI: InChI=1S/C23H30O5/c1-13(24)27-18-11-15-20(2,3)17(25)8-9-21(15,4)14-7-10-22(5)16(23(14,18)6)12-19(26)28-22/h8-9,12,14-15,18H,7,10-11H2,1-6H3/t14-,15+,18-,21-,22-,23-/m1/s1
Topological polar surface area: 69.7
XLogP: 3.3
The molecule is a member of the class of dithiocarbamic acids that is dimethylcarbamic acid in which both of the oxygens are replaced by sulfur. It is a conjugate acid of a dimethyldithiocarbamate.
IUPAC name: dimethylcarbamodithioic acid
SMILES: CN(C)C(=S)S
SELFIES: [C][N][Branch1][C][C][C][=Branch1][C][=S][S]
InChI: InChI=1S/C3H7NS2/c1-4(2)3(5)6/h1-2H3,(H,5,6)
Topological polar surface area: 36.3
XLogP: 0.9
The molecule is a monocarboxylic acid that is (2Z,4E)-hexa-2,4-dienoic acid in which the hydrogen at position 2 is replaced by a hydroxy group. It is an enol and an alpha,beta-unsaturated monocarboxylic acid. It is a conjugate acid of a (2Z,4Z)-2-hydroxyhexa-2,4-dienoate.
IUPAC name: (2Z,4Z)-2-hydroxyhexa-2,4-dienoic acid
SMILES: C/C=C\C=C(/O)C(=O)O
SELFIES: [C][/C][=C][\C][=C][Branch1][C][/O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H8O3/c1-2-3-4-5(7)6(8)9/h2-4,7H,1H3,(H,8,9)/b3-2-,5-4-
Topological polar surface area: 57.5
XLogP: 1.1
The molecule is a biflavonoid that is 2,3-dihydroamentoflavone in which the hydroxy groups at positions 4' and 4'' have been replac ed by methoxy groups. It has been isolated from the leaves of Podocarpus macrophyllus var macrophyllus. It has a role as a plant metabolite. It is a biflavonoid, a hydroxyflavone, a hydroxyflavanone, a methoxyflavanone and a methoxyflavone. It derives from an amentoflavone.
IUPAC name: 8-[5-[(2S)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-2-methoxyphenyl]-5,7-dihydroxy-2-(4-methoxyphenyl)chromen-4-one
SMILES: COc1ccc(-c2cc(=O)c3c(O)cc(O)c(-c4cc([C@@H]5CC(=O)c6c(O)cc(O)cc6O5)ccc4OC)c3o2)cc1
SELFIES: [C][O][C][=C][C][=C][Branch2][=Branch1][C][C][=C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][Branch2][Ring2][=Branch1][C][=C][C][Branch2][Ring1][Branch2][C@@H1][C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][Ring1][=N][=C][C][=C][Ring2][Ring1][Ring1][O][C][=C][Ring2][Ring1][=N][O][Ring2][Ring2][C][C][=C][Ring2][Ring2][Branch2]
InChI: InChI=1S/C32H24O10/c1-39-18-6-3-15(4-7-18)26-14-24(38)31-22(36)12-21(35)29(32(31)42-26)19-9-16(5-8-25(19)40-2)27-13-23(37)30-20(34)10-17(33)11-28(30)41-27/h3-12,14,27,33-36H,13H2,1-2H3/t27-/m0/s1
Topological polar surface area: 152.0
XLogP: 5.4
The molecule is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 9-hydroxynonanoic 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-hydroxy fatty acid ascaroside. It derives from a 9-hydroxynonanoic acid. It is a conjugate acid of an oscr#10(1-).
IUPAC name: 9-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxynonanoic acid
SMILES: C[C@@H]1O[C@@H](OCCCCCCCCC(=O)O)[C@H](O)C[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch1][#C][O][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][Branch1][C][O][C][C@H1][Ring2][Ring1][Ring1][O]
InChI: InChI=1S/C15H28O6/c1-11-12(16)10-13(17)15(21-11)20-9-7-5-3-2-4-6-8-14(18)19/h11-13,15-17H,2-10H2,1H3,(H,18,19)/t11-,12+,13+,15+/m0/s1
Topological polar surface area: 96.2
XLogP: 1.6
The molecule is a cyclic pyrimidine dinucleotide that consists of CMP and UMP units cyclised via 3',5'-linkages, major species at pH 7.3.
IUPAC name: 1-[(1S,6R,8R,9R,10S,15R,17R,18R)-17-(4-amino-2-oxopyrimidin-1-yl)-9,18-dihydroxy-3,12-dioxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3lambda5,12lambda5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]pyrimidine-2,4-dione
SMILES: N=c1ccn([C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5ccc([O-])nc5=O)O[C@@H]4COP(=O)(O)O[C@H]3[C@H]2O)c([O-])n1
SELFIES: [N][=C][C][=C][N][Branch2][Branch1][=Branch2][C@@H1][O][C@@H1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][C@@H1][Branch1][C][O][C@H1][Branch1][=N][N][C][=C][C][Branch1][C][O-1][=N][C][Ring1][#Branch1][=O][O][C@@H1][Ring1][=C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Ring2][Ring1][N][C@H1][Ring2][Ring1][#C][O][C][Branch1][C][O-1][=N][Ring2][Ring2][#Branch1]
InChI: InChI=1S/C18H23N5O15P2/c19-9-1-3-22(17(27)20-9)15-11(25)13-7(35-15)5-33-40(31,32)38-14-8(6-34-39(29,30)37-13)36-16(12(14)26)23-4-2-10(24)21-18(23)28/h1-4,7-8,11-16,25-26H,5-6H2,(H,29,30)(H,31,32)(H2,19,20,27)(H,21,24,28)/p-2/t7-,8-,11-,12-,13-,14-,15-,16-/m1/s1
Topological polar surface area: 284.0
XLogP: -6.4
The molecule is a lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It has a role as a vasodilator agent. It is a lathyrane diterpenoid and a benzoate ester.
IUPAC name: [(1R,3E,5R,7S,9Z,11S,12R,13S,14S)-11,13-dihydroxy-3,6,6,10,14-pentamethyl-2-oxo-1-tricyclo[10.3.0.05,7]pentadeca-3,9-dienyl] benzoate
SMILES: C/C1=C/C[C@H]2[C@@H](/C=C(\C)C(=O)[C@@]3(OC(=O)c4ccccc4)C[C@H](C)[C@H](O)[C@@H]3[C@@H]1O)C2(C)C
SELFIES: [C][/C][=C][/C][C@H1][C@@H1][Branch2][Ring2][O][/C][=C][Branch1][C][\C][C][=Branch1][C][=O][C@@][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][Ring1][S][C@@H1][Ring2][Ring1][O][O][C][Ring2][Ring1][#Branch2][Branch1][C][C][C]
InChI: InChI=1S/C27H34O5/c1-15-11-12-19-20(26(19,4)5)13-16(2)24(30)27(14-17(3)23(29)21(27)22(15)28)32-25(31)18-9-7-6-8-10-18/h6-11,13,17,19-23,28-29H,12,14H2,1-5H3/b15-11-,16-13+/t17-,19-,20+,21-,22+,23-,27+/m0/s1
Topological polar surface area: 83.8
XLogP: 4.2
The molecule is a triterpenoid saponin that is cycloastragenol glycosylated at positions 3 and 6 by 2,3-di-O-acetyl-beta-D-xylosyl and beta-D-glucosyl residues respectively. It has a role as a plant metabolite. It is a triterpenoid saponin, a monosaccharide derivative, a beta-D-glucoside, a member of oxolanes and a pentacyclic triterpenoid. It derives from a cycloastragenol.
IUPAC name: [(2S,3R,4S,5R)-3-acetyloxy-5-hydroxy-2-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-4-yl] acetate
SMILES: CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@@]6(C)CC[C@@H](C(C)(C)O)O6)[C@@H](O)C[C@@]3(C)[C@@H]5C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]4C2(C)C)OC[C@H]1O
SELFIES: [C][C][=Branch1][C][=O][O][C@@H1][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@H1][Branch2][#Branch1][N][O][C@H1][C][C][C@][C][C@][Ring1][Ring1][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][Branch1][C@@][Branch1][C][C][C][C][C@@H1][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][O][O][Ring1][#Branch2][C@@H1][Branch1][C][O][C][C@@][Ring1][P][Branch1][C][C][C@@H1][Ring2][Ring1][=Branch1][C][C@H1][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@H1][Ring2][Ring2][#Branch1][C][Ring2][Ring2][O][Branch1][C][C][C][O][C][C@H1][Ring2][Branch1][Branch2][O]
InChI: InChI=1S/C45H72O16/c1-21(47)56-33-24(50)19-55-38(34(33)57-22(2)48)60-28-11-13-45-20-44(45)15-14-41(7)35(43(9)12-10-29(61-43)40(5,6)54)23(49)17-42(41,8)27(44)16-25(36(45)39(28,3)4)58-37-32(53)31(52)30(51)26(18-46)59-37/h23-38,46,49-54H,10-20H2,1-9H3/t23-,24+,25-,26+,27-,28-,29-,30+,31-,32+,33-,34+,35-,36-,37+,38-,41+,42-,43+,44-,45+/m0/s1
Topological polar surface area: 240.0
XLogP: 2.4
The molecule is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 2 and 8 and a methoxy group at position 6. It has been isolated from various species of the genus Swertia and has been found to exhibit antioxidant activities. It has a role as an antioxidant and a plant metabolite. It is a member of xanthones, a polyphenol and an aromatic ether.
IUPAC name: 1,2,8-trihydroxy-6-methoxyxanthen-9-one
SMILES: COc1cc(O)c2c(=O)c3c(O)c(O)ccc3oc2c1
SELFIES: [C][O][C][=C][C][Branch1][C][O][=C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][Branch1][C][O][=C][C][=C][Ring1][Branch2][O][C][Ring1][=N][=C][Ring2][Ring1][C]
InChI: InChI=1S/C14H10O6/c1-19-6-4-8(16)11-10(5-6)20-9-3-2-7(15)13(17)12(9)14(11)18/h2-5,15-17H,1H3
Topological polar surface area: 96.2
XLogP: 2.4
The molecule is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-amino-5-oxocyclohex-1-enecarboxylic acid. It derives from a coenzyme A. It is a conjugate acid of a 2-amino-5-oxocyclohex-1-enecarbonyl-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] 2-amino-5-oxocyclohexene-1-carbothioate
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)C1=C(N)CCC(=O)C1
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][O][C@@H1][Branch1][C][O][C][Branch1][C][O][=N][C][C][C][Branch1][C][O][=N][C][C][S][C][=Branch1][C][=O][C][=C][Branch1][C][N][C][C][C][=Branch1][C][=O][C][Ring1][Branch2]
InChI: InChI=1S/C28H43N8O18P3S/c1-28(2,22(40)25(41)32-6-5-18(38)31-7-8-58-27(42)15-9-14(37)3-4-16(15)29)11-51-57(48,49)54-56(46,47)50-10-17-21(53-55(43,44)45)20(39)26(52-17)36-13-35-19-23(30)33-12-34-24(19)36/h12-13,17,20-22,26,39-40H,3-11,29H2,1-2H3,(H,31,38)(H,32,41)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/t17-,20-,21-,22+,26-/m1/s1
Topological polar surface area: 432.0
XLogP: -5.8
The molecule is a 3-oxo-fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of 2-hydroxy-6-oxocyclohexane-1-carbonyl-CoA; major species at pH 7.3. It is a 3-oxo-fatty acyl-CoA(4-) and a 3-hydroxy fatty acyl-CoA(4-). It is a conjugate base of a 2-hydroxy-6-oxocyclohexane-1-carbonyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-4-[[3-[2-(2-hydroxy-6-oxocyclohexanecarbonyl)sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
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)C1C(=O)CCCC1O
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][C][=Branch1][C][=O][C][C][C][C][Ring1][#Branch1][O]
InChI: InChI=1S/C28H44N7O19P3S/c1-28(2,22(40)25(41)31-7-6-17(38)30-8-9-58-27(42)18-14(36)4-3-5-15(18)37)11-51-57(48,49)54-56(46,47)50-10-16-21(53-55(43,44)45)20(39)26(52-16)35-13-34-19-23(29)32-12-33-24(19)35/h12-14,16,18,20-22,26,36,39-40H,3-11H2,1-2H3,(H,30,38)(H,31,41)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/p-4/t14?,16-,18?,20-,21-,22+,26-/m1/s1
Topological polar surface area: 438.0
XLogP: -5.6
The molecule is a member of the class of azadirachtin found in the neem tree, Azadirachta indica. It has a role as a plant metabolite. It is an azadirachtin and a methyl ester.
IUPAC name: dimethyl (1S,4S,5R,6S,7S,8R,11S,12R,14R,15R)-12-acetyloxy-4,7-dihydroxy-6-[(1S,2S,6S,8S,9R,11S)-2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.02,6.09,11]dodec-3-en-9-yl]-6-methyl-14-[(E)-2-methylbut-2-enoyl]oxy-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate
SMILES: C/C=C(\C)C(=O)O[C@@H]1C[C@@H](OC(C)=O)[C@@]2(C(=O)OC)CO[C@H]3[C@@H](O)[C@@](C)([C@]45O[C@@]4(C)[C@H]4C[C@@H]5O[C@@H]5OC=C[C@@]54O)[C@H]4[C@]1(CO[C@]4(O)C(=O)OC)[C@@H]32
SELFIES: [C][/C][=C][Branch1][C][\C][C][=Branch1][C][=O][O][C@@H1][C][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][O][C@H1][C@@H1][Branch1][C][O][C@@][Branch1][C][C][Branch2][Ring1][=Branch2][C@][O][C@@][Ring1][Ring1][Branch1][C][C][C@H1][C][C@@H1][Ring1][#Branch1][O][C@@H1][O][C][=C][C@@][Ring1][Branch1][Ring1][=Branch2][O][C@H1][C@][Ring2][Ring2][Ring1][Branch1][#C][C][O][C@][Ring1][Branch1][Branch1][C][O][C][=Branch1][C][=O][O][C][C@@H1][Ring2][Ring1][=C][Ring2][Ring2][Branch1]
InChI: InChI=1S/C35H44O16/c1-8-15(2)24(38)49-18-12-19(48-16(3)36)32(26(39)43-6)13-46-21-22(32)31(18)14-47-34(42,27(40)44-7)25(31)29(4,23(21)37)35-20-11-17(30(35,5)51-35)33(41)9-10-45-28(33)50-20/h8-10,17-23,25,28,37,41-42H,11-14H2,1-7H3/b15-8+/t17-,18-,19-,20+,21-,22-,23-,25+,28+,29-,30+,31+,32+,33+,34+,35+/m1/s1
Topological polar surface area: 215.0
XLogP: -0.6
The molecule is a sesquiterpenoid isolated from the sponge Dysidea sp. that is 5-amino-2-hydroxy-3-methyl-1,4-benzoquinone in which one of the hydrogens of the methyl group is replaced by a 1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl group and one of the hydrogens attached to the nitrogen is replaced by a 2-sulfoethyl group. Dysidine selectively inhibits human synovial phospholipase A2 (EC 3.1.1.4) with an IC50 = 2.0 muM. It has a role as a metabolite and an EC 3.1.1.4 (phospholipase A2) inhibitor. It is a secondary amino compound, an organosulfonic acid, a sesquiterpenoid, a member of monohydroxy-1,4-benzoquinones and a member of octahydronaphthalenes.
IUPAC name: 2-[[5-[[(1R,2R,4aS,8aS)-1,2,4a,5-tetramethyl-1,3,4,7,8,8a-hexahydronaphthalen-2-yl]methyl]-6-hydroxy-3,4-dioxocyclohexa-1,5-dien-1-yl]amino]ethanesulfonic acid
SMILES: CC1=CCC[C@H]2[C@@H](C)[C@@](C)(CC3=C(O)C(NCCS(=O)(=O)O)=CC(=O)C3=O)CC[C@]12C
SELFIES: [C][C][=C][C][C][C@H1][C@@H1][Branch1][C][C][C@@][Branch1][C][C][Branch2][Ring1][=C][C][C][=C][Branch1][C][O][C][Branch1][N][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][C][=Branch1][C][=O][C][Ring1][#C][=O][C][C][C@][Ring2][Ring1][=N][Ring2][Ring1][=Branch2][C]
InChI: InChI=1S/C23H33NO6S/c1-14-6-5-7-17-15(2)22(3,8-9-23(14,17)4)13-16-20(26)18(12-19(25)21(16)27)24-10-11-31(28,29)30/h6,12,15,17,24,26H,5,7-11,13H2,1-4H3,(H,28,29,30)/t15-,17+,22-,23-/m1/s1
Topological polar surface area: 129.0
XLogP: 3.6
The molecule is a beta-D-glucopyranoside having a methyl substituent at the anomeric position. It is a beta-D-glucoside and a methyl D-glucoside.
IUPAC name: (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
SMILES: CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
SELFIES: [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]
InChI: InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4-,5+,6-,7-/m1/s1
Topological polar surface area: 99.4
XLogP: -2.2
The molecule is the organophosphate oxoanion that is the anion formed from (S)-2-hydroxypropylphosphonic acid by loss of a single proton from the phosphate group; the major microspecies at pH 7.3. It is a conjugate base of a (S)-2-hydroxypropylphosphonic acid.
IUPAC name: hydroxy-[(2S)-2-hydroxypropyl]phosphinate
SMILES: C[C@H](O)CP(=O)([O-])O
SELFIES: [C][C@H1][Branch1][C][O][C][P][=Branch1][C][=O][Branch1][C][O-1][O]
InChI: InChI=1S/C3H9O4P/c1-3(4)2-8(5,6)7/h3-4H,2H2,1H3,(H2,5,6,7)/p-1/t3-/m0/s1
Topological polar surface area: 80.6
XLogP: -1.9
The molecule is a nucleotide-sugar oxoanion that is the dianion of UDP-D-galactose. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of an UDP-D-galactose.
IUPAC name: [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate
SMILES: O=c1nc([O-])ccn1[C@@H]1O[C@H](COP(=O)([O-])OP(=O)(O)OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O
SELFIES: [O][=C][N][=C][Branch1][C][O-1][C][=C][N][Ring1][#Branch1][C@@H1][O][C@H1][Branch2][Ring2][=Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O][O][C][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][Ring2][Ring1][O][O]
InChI: InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/p-2/t5-,6-,8+,9-,10+,11-,12-,13-,14?/m1/s1
Topological polar surface area: 297.0
XLogP: -6.5
The molecule is an N-alkylpiperazine that is 1-(3-chlorophenyl)piperazine carrying a 3,3-diphenyl-2-hydroxyprop-1-yl group at position 4. A selective h5-HT1D antagonist, displaying 60-fold selectivity over h5-HT1B, and exhibiting little or no affinity for a range of other receptor types. It has a role as a serotonergic antagonist. It is a N-alkylpiperazine, a N-arylpiperazine, a secondary alcohol and a member of monochlorobenzenes. It is a conjugate base of a 4-(3-chlorophenyl)-1-(2-hydroxy-3,3-diphenylpropyl)piperazin-1-ium(1+).
IUPAC name: 3-[4-(3-chlorophenyl)piperazin-1-yl]-1,1-diphenylpropan-2-ol
SMILES: OC(CN1CCN(c2cccc(Cl)c2)CC1)C(c1ccccc1)c1ccccc1
SELFIES: [O][C][Branch2][Ring1][#Branch1][C][N][C][C][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][Ring1][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C25H27ClN2O/c26-22-12-7-13-23(18-22)28-16-14-27(15-17-28)19-24(29)25(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-13,18,24-25,29H,14-17,19H2
Topological polar surface area: 26.7
XLogP: 5.3
The molecule is a guaiacyl lignin that is guaiacylglycerol in which the hydrogen on the 2-hydroxy function has been replaced by a beta-coniferyl group. It has a role as a plant metabolite and a bacterial metabolite. It is a guaiacyl lignin, a monomethoxybenzene, a member of phenols, a primary alcohol and a secondary alcohol. It derives from a guaiacylglycerol and a coniferol.
IUPAC name: 1-(4-hydroxy-3-methoxyphenyl)-2-[4-[(E)-3-hydroxyprop-1-enyl]-2-methoxyphenoxy]propane-1,3-diol
SMILES: COc1cc(C(O)C(CO)Oc2ccc(/C=C/CO)cc2OC)ccc1O
SELFIES: [C][O][C][=C][C][Branch2][Ring1][O][C][Branch1][C][O][C][Branch1][Ring1][C][O][O][C][=C][C][=C][Branch1][Branch1][/C][=C][/C][O][C][=C][Ring1][#Branch2][O][C][=C][C][=C][Ring2][Ring1][Branch2][O]
InChI: InChI=1S/C20H24O7/c1-25-17-11-14(6-7-15(17)23)20(24)19(12-22)27-16-8-5-13(4-3-9-21)10-18(16)26-2/h3-8,10-11,19-24H,9,12H2,1-2H3/b4-3+
Topological polar surface area: 109.0
XLogP: 1.5
The molecule is a lipoyl-AMP(1-) obtained by deprotonation of the phosphate OH group of (R)-lipoyl-AMP; major species at pH 7.3. It is a conjugate base of a (R)-lipoyl-AMP.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 5-[(3R)-dithiolan-3-yl]pentanoyl phosphate
SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OC(=O)CCCC[C@@H]2CCSS2)[C@@H](O)[C@H]1O
SELFIES: [N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch2][Ring1][#Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][=Branch1][C][=O][C][C][C][C][C@@H1][C][C][S][S][Ring1][Branch1][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][#Branch1][O]
InChI: InChI=1S/C18H26N5O8PS2/c19-16-13-17(21-8-20-16)23(9-22-13)18-15(26)14(25)11(30-18)7-29-32(27,28)31-12(24)4-2-1-3-10-5-6-33-34-10/h8-11,14-15,18,25-26H,1-7H2,(H,27,28)(H2,19,20,21)/p-1/t10-,11-,14-,15-,18-/m1/s1
Topological polar surface area: 246.0
XLogP: -1.1
The molecule is a member of the class of triazoles that is 1,2,4-triazole substituted at position 1 by a 2-(2,4-dichlorophenyl)-3-(1,1,2,2-tetrafluoroethoxy)propyl group. It is a member of triazoles, a dichlorobenzene, an ether and an organofluorine compound.
IUPAC name: 1-[2-(2,4-dichlorophenyl)-3-(1,1,2,2-tetrafluoroethoxy)propyl]-1,2,4-triazole
SMILES: FC(F)C(F)(F)OCC(Cn1cncn1)c1ccc(Cl)cc1Cl
SELFIES: [F][C][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][O][C][C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl]
InChI: InChI=1S/C13H11Cl2F4N3O/c14-9-1-2-10(11(15)3-9)8(4-22-7-20-6-21-22)5-23-13(18,19)12(16)17/h1-3,6-8,12H,4-5H2
Topological polar surface area: 39.9
XLogP: 4.4
The molecule is a mycinamicin cation that is the conjugate acid of mycinamicin VI, obtained by protnation of the tertiary amino group.
IUPAC name: [(2S,3R,4S,6R)-2-[[(3E,5S,6S,7S,9R,11E,13E,15R,16R)-16-ethyl-5,7,9-trimethyl-2,10-dioxo-15-[[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-1-oxacyclohexadeca-3,11,13-trien-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-dimethylazanium
SMILES: CC[C@H]1OC(=O)/C=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@H](C)C[C@@H](C)C(=O)/C=C/C=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1O
SELFIES: [C][C][C@H1][O][C][=Branch1][C][=O][/C][=C][/C@H1][Branch1][C][C][C@@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][C][C][C][C@H1][Branch1][=Branch1][NH1+1][Branch1][C][C][C][C@H1][Ring1][#Branch2][O][C@@H1][Branch1][C][C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][/C][=C][/C][=C][/C@@H1][Ring2][Ring1][P][C][O][C@@H1][O][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][=Branch2][O]
InChI: InChI=1S/C35H57NO11/c1-9-27-24(18-43-34-32(42)31(41)29(39)23(6)45-34)12-10-11-13-26(37)20(3)16-21(4)33(19(2)14-15-28(38)46-27)47-35-30(40)25(36(7)8)17-22(5)44-35/h10-15,19-25,27,29-35,39-42H,9,16-18H2,1-8H3/p+1/b12-10+,13-11+,15-14+/t19-,20+,21-,22+,23+,24+,25-,27+,29+,30+,31+,32+,33+,34+,35-/m0/s1
Topological polar surface area: 166.0
XLogP: 3.0
The molecule is a zwitterion that is derived from 3,4-bis(7-chloroindol-3-yl)-2,5-diiminohexanedioic acid by deprotonation of both carboxylic acid groups and protonation of both amino groups; major species at pH 7.3. It is a tautomer of a 3,4-bis(7-chloroindol-3-yl)-2,5-diiminohexanedioic acid.
IUPAC name: 3,4-bis(7-chloro-1H-indol-3-yl)-2,5-diiminohexanedioic acid
SMILES: N=C(C(=O)O)C(c1c[nH]c2c(Cl)cccc12)C(C(=N)C(=O)O)c1c[nH]c2c(Cl)cccc12
SELFIES: [N][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][P][C][=C][NH1][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][Branch1][#Branch2][C][=Branch1][C][=N][C][=Branch1][C][=O][O][C][=C][NH1][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch2][Ring1][#Branch1]
InChI: InChI=1S/C22H16Cl2N4O4/c23-13-5-1-3-9-11(7-27-19(9)13)15(17(25)21(29)30)16(18(26)22(31)32)12-8-28-20-10(12)4-2-6-14(20)24/h1-8,15-16,25-28H,(H,29,30)(H,31,32)
Topological polar surface area: 154.0
XLogP: 4.1