methyl 3-O-beta-glucopyranosyl-gallate
PubChem CID: 14425702
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| Compound Synonyms | CHEMBL520981, methyl 3-O-beta-glucopyranosyl-gallate |
|---|---|
| Topological Polar Surface Area | 166.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 432.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl 3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | -1.3 |
| Molecular Formula | C14H18O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HVFHEQBFSAYLMY-RRZLQCMWSA-N |
| Fcsp3 | 0.5 |
| Logs | -1.278 |
| Rotatable Bond Count | 5.0 |
| Logd | -0.323 |
| Compound Name | methyl 3-O-beta-glucopyranosyl-gallate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 346.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.09 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 346.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.9914855999999999 |
| Inchi | InChI=1S/C14H18O10/c1-22-13(21)5-2-6(16)9(17)7(3-5)23-14-12(20)11(19)10(18)8(4-15)24-14/h2-3,8,10-12,14-20H,4H2,1H3/t8-,10-,11+,12-,14-/m1/s1 |
| Smiles | COC(=O)C1=CC(=C(C(=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Carpinus Cordata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all