Salvadoside
PubChem CID: 23664985
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| Compound Synonyms | Salvadoside, 143522-29-6, Sodium (1-O-benzyl-beta-D-glycopyranoside-2-sulfate) |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 154.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CCC2CCCCC2)CC1 |
| Deep Smiles | OC[C@H]O[C@@H]OCcccccc6))))))))[C@@H][C@H][C@@H]6O))[O-]))OS=O)=O)O.[Na+] |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCC(COC2CCCCO2)CC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 463.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | sodium, (2R,3S,4S,5R,6R)-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxy-5-sulfooxyoxan-4-olate |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H17NaO9S |
| Scaffold Graph Node Bond Level | c1ccc(COC2CCCCO2)cc1 |
| Inchi Key | NLHCCEVWKYJSIX-ADMBVFOFSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | salvadoside |
| Esol Class | Very soluble |
| Functional Groups | CO, COS(=O)(=O)O, CO[C@@H](C)OC, C[O-], [Na+] |
| Compound Name | Salvadoside |
| Exact Mass | 372.049 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 372.049 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 372.33 |
| Gi Absorption | False |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C13H17O9S.Na/c14-6-9-10(15)11(16)12(22-23(17,18)19)13(21-9)20-7-8-4-2-1-3-5-8, /h1-5,9-15H,6-7H2,(H,17,18,19), /q-1, +1/t9-,10-,11+,12-,13-, /m1./s1 |
| Smiles | C1=CC=C(C=C1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)[O-])OS(=O)(=O)O.[Na+] |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
- 1. Outgoing r'ship
FOUND_INto/from Salvadora Persica (Plant) Rel Props:Reference:ISBN:9788172363093; ISBN:9788185042145