Salicortin
PubChem CID: 115158
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| Compound Synonyms | salicortin, 29836-41-7, 2',6'-O-acetylsalicortin, YI29948E0Q, 2-((((1-Hydroxy-6-oxo-2-cyclohexen-1-yl)carbonyl)oxy)methyl)phenyl beta-D-glucopyranoside, [2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate, beta-D-Glucopyranoside, 2-((((1-hydroxy-6-oxo-2-cyclohexen-1-yl)carbonyl)oxy)methyl)phenyl, beta-D-glucopyranoside, 2-[[[(1-hydroxy-6-oxo-2-cyclohexen-1-yl)carbonyl]oxy]methyl]phenyl, .BETA.-D-GLUCOPYRANOSIDE, 2-((((1-HYDROXY-6-OXO-2-CYCLOHEXEN-1-YL)CARBONYL)OXY)METHYL)PHENYL, 2-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)benzyl 1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate, DTXSID301318465, UNII-YI29948E0Q, (2-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenyl)methyl 1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate, MEGxp0_000686, SCHEMBL6888986, ACon0_001466, DTXSID70952264, b-D-Glucopyranoside,2-[[[(1-hydroxy-6-oxo-2-cyclohexen-1-yl)carbonyl]oxy]methyl]phenyl, DTXCID901748274, NCGC00380452-01, Q27294530, [2-(Hexopyranosyloxy)phenyl]methyl 1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate, 2-Cyclohexene-1-carboxylic acid, 1-hydroxy-6-oxo-, (2-(beta-D-glucopyranosyloxy)phenyl)methyl ester, (1S)-, NCGC00380452-01_C20H24O10_2-Cyclohexene-1-carboxylic acid, 1-hydroxy-6-oxo-, [2-(beta-D-glucopyranosyloxy)phenyl]methyl ester |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 163.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCCC1C(C)CCC1CCCCC1CC1CCCCC1 |
| Np Classifier Class | Simple phenolic acids |
| Deep Smiles | OC[C@H]O[C@@H]Occcccc6COC=O)CO)C=CCCC6=O)))))))))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC1CCCCC1C(O)OCC1CCCCC1OC1CCCCO1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 651.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -0.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H24O10 |
| Scaffold Graph Node Bond Level | O=C1CCC=CC1C(=O)OCc1ccccc1OC1CCCCO1 |
| Inchi Key | CZDNLUMNELLDDD-QZFWYPLZSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | salicortin |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=O, CC=CC, CO, COC(C)=O, cO[C@@H](C)OC |
| Compound Name | Salicortin |
| Exact Mass | 424.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 424.137 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 424.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H24O10/c21-9-13-15(23)16(24)17(25)18(30-13)29-12-6-2-1-5-11(12)10-28-19(26)20(27)8-4-3-7-14(20)22/h1-2,4-6,8,13,15-18,21,23-25,27H,3,7,9-10H2/t13-,15-,16+,17-,18-,20?/m1/s1 |
| Smiles | C1CC(=O)C(C=C1)(C(=O)OCC2=CC=CC=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Phenolic acids (C6-C1) |
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