Salireposide
PubChem CID: 117440
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| Compound Synonyms | salireposide, 16955-55-8, YUB3J70275, UNII-YUB3J70275, [5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl benzoate, Salireposid, beta-D-Glucopyranoside, 2-((benzoyloxy)methyl)-4-hydroxyphenyl, .BETA.-D-GLUCOPYRANOSIDE, 2-((BENZOYLOXY)METHYL)-4-HYDROXYPHENYL, (5-hydroxy-2-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenyl)methyl benzoate, CHEMBL464611, DTXSID60937646, CHEBI:137508, AKOS040753905, [2-(Hexopyranosyloxy)-5-hydroxyphenyl]methyl benzoate, Q27294716, 5-hydroxy-2-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)benzyl benzoate |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 146.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC1CCCCC1CC1CCCCC1)C1CCCCC1 |
| Np Classifier Class | Simple phenolic acids |
| Deep Smiles | OC[C@H]O[C@@H]Occcccc6COC=O)cccccc6)))))))))))O))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC(OCC1CCCCC1OC1CCCCO1)C1CCCCC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 524.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl benzoate |
| Prediction Hob | 1.0 |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 0.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H22O9 |
| Scaffold Graph Node Bond Level | O=C(OCc1ccccc1OC1CCCCO1)c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UQCOPGRRWQCCFR-BFMVXSJESA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.35 |
| Logs | -2.34 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.197 |
| Synonyms | salireposide |
| Esol Class | Soluble |
| Functional Groups | CO, cC(=O)OC, cO, cO[C@@H](C)OC |
| Compound Name | Salireposide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 406.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 406.126 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 406.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.619606296551724 |
| Inchi | InChI=1S/C20H22O9/c21-9-15-16(23)17(24)18(25)20(29-15)28-14-7-6-13(22)8-12(14)10-27-19(26)11-4-2-1-3-5-11/h1-8,15-18,20-25H,9-10H2/t15-,16-,17+,18-,20-/m1/s1 |
| Smiles | C1=CC=C(C=C1)C(=O)OCC2=C(C=CC(=C2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Phenolic acids (C6-C1) |
- 1. Outgoing r'ship
FOUND_INto/from Populus Adenopoda (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Populus Alba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Populus Beijingensis (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Populus Cathayana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Populus Davidiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Populus Hopeiensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Populus Koreana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Populus Pseudo-Simonii (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Populus Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Populus Ussuriensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Populus Xiaohei (Plant) Rel Props:Source_db:npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Salix Alba (Plant) Rel Props:Reference:ISBN:9780387706375 - 13. Outgoing r'ship
FOUND_INto/from Salix Fragilis (Plant) Rel Props:Reference:ISBN:9780387706375 - 14. Outgoing r'ship
FOUND_INto/from Salix Tetrasperma (Plant) Rel Props:Reference:ISBN:9780387706375 - 15. Outgoing r'ship
FOUND_INto/from Symplocos Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all