Vanillyl beta-D-glucopyranoside
PubChem CID: 21627672
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| Compound Synonyms | Vanillyl beta-D-glucopyranoside, Vanillyl-B-D-Glucoside, bmse010047, CHEBI:86958, Q27159294, (4-hydroxy-3-methoxyphenyl)methyl beta-D-glucopyranoside, 2-(4-Hydroxy-3-methoxybenzyloxy)-6-hydroxymethyltetrahydropyran-3,4,5-triol, (2R,3R,4S,5S,6R)-2-[(4-hydroxy-3-methoxy-phenyl)methoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol, (2R,3R,4S,5S,6R)-2-[(4-hydroxy-3-methoxyphenyl)methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 129.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CCC2CCCCC2)CC1 |
| Deep Smiles | OC[C@H]O[C@@H]OCcccccc6)OC)))O)))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCC(COC2CCCCO2)CC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 341.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[(4-hydroxy-3-methoxyphenyl)methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -1.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H20O8 |
| Scaffold Graph Node Bond Level | c1ccc(COC2CCCCO2)cc1 |
| Inchi Key | XNUBWLDOGBNCKT-RKQHYHRCSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | vanillyl alcohol-phenylglucoside |
| Esol Class | Very soluble |
| Functional Groups | CO, CO[C@@H](C)OC, cO, cOC |
| Compound Name | Vanillyl beta-D-glucopyranoside |
| Exact Mass | 316.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 316.116 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 316.3 |
| 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/C14H20O8/c1-20-9-4-7(2-3-8(9)16)6-21-14-13(19)12(18)11(17)10(5-15)22-14/h2-4,10-19H,5-6H2,1H3/t10-,11-,12+,13-,14-/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
- 1. Outgoing r'ship
FOUND_INto/from Catharanthus Roseus (Plant) Rel Props:Reference:https://doi.org/10.1093/database/bav075