salicylic acid 2-beta-D-glucoside
PubChem CID: 7099939
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| Compound Synonyms | salicylic acid 2-beta-D-glucoside, salicylate 2-O-beta-D-glucoside, 2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate, salicylic acid 2-O-beta-D-glucoside, 2-O-beta-glucopyranosylsalicylic acid, 2-(beta-D-glucosyloxy)benzoate, CHEBI:145670, 2-(beta-D-glucopyranosyloxy)benzoate, benzoic acid, O-(glucopyranosyloxy)-, 2-hydroxybenzoic acid 2-O-beta-D-glucoside, 2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}benzoate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 140.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCCCC2)CC1 |
| Np Classifier Class | Simple phenolic acids |
| Deep Smiles | OC[C@H]O[C@@H]Occcccc6C=O)[O-])))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Salicylic acid 2-beta-d-glucoside, also known as 2-O-&beta, -glucopyranosylsalicylic acid or sag, is a member of the class of compounds known as phenolic glycosides. Phenolic glycosides are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Salicylic acid 2-beta-d-glucoside is soluble (in water) and a weakly acidic compound (based on its pKa). Salicylic acid 2-beta-d-glucoside can be found in common thyme, rosemary, sweet basil, and sweet marjoram, which makes salicylic acid 2-beta-d-glucoside a potential biomarker for the consumption of these food products. |
| Scaffold Graph Node Level | C1CCC(OC2CCCCO2)CC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 357.0 |
| Database Name | fooddb_chem_all;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]oxybenzoate |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -0.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H15O8- |
| Scaffold Graph Node Bond Level | c1ccc(OC2CCCCO2)cc1 |
| Inchi Key | TZPBMNKOLMSJPF-BZNQNGANSA-M |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | salicylic acid -2β-d-glucoside |
| Esol Class | Very soluble |
| Functional Groups | CO, cC(=O)[O-], cO[C@@H](C)OC |
| Compound Name | salicylic acid 2-beta-D-glucoside |
| Exact Mass | 299.077 |
| Formal Charge | -1.0 |
| Monoisotopic Mass | 299.077 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 299.25 |
| 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 |
| Inchi | InChI=1S/C13H16O8/c14-5-8-9(15)10(16)11(17)13(21-8)20-7-4-2-1-3-6(7)12(18)19/h1-4,8-11,13-17H,5H2,(H,18,19)/p-1/t8-,9-,10+,11-,13-/m1/s1 |
| Smiles | C1=CC=C(C(=C1)C(=O)[O-])O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)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) |
- 1. Outgoing r'ship
FOUND_INto/from Ocimum Basilicum (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Origanum Majorana (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Rosmarinus Officinalis (Plant) Rel Props:Source_db:fooddb_chem_all - 4. Outgoing r'ship
FOUND_INto/from Thymus Vulgaris (Plant) Rel Props:Source_db:fooddb_chem_all