Vaccihein A
PubChem CID: 10045178
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| Compound Synonyms | vaccihein A, CHEBI:66346, 3,5-dihydroxy-2-(2-methoxy-2-oxoethyl)phenyl 4-hydroxy-3,5-dimethoxybenzoate, Methyl 2-(3,5-dimethoxy-4-hydroxybenzoyloxy)-4,6-dihydroxyphenyl acetate, [3,5-dihydroxy-2-(2-methoxy-2-oxoethyl)phenyl] 4-hydroxy-3,5-dimethoxybenzoate, (3,5-dihydroxy-2-(2-methoxy-2-oxoethyl)phenyl) 4-hydroxy-3,5-dimethoxybenzoate, Q27134893, Methyl 2-(3,5-dimethoxy-4-hydroxybenzoyloxy)-4,6-dihydroxyphenyl acetic acid, 481701-61-5 |
|---|---|
| Topological Polar Surface Area | 132.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 497.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [3,5-dihydroxy-2-(2-methoxy-2-oxoethyl)phenyl] 4-hydroxy-3,5-dimethoxybenzoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C18H18O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HTYXVCATPMWMSN-UHFFFAOYSA-N |
| Fcsp3 | 0.2222222222222222 |
| Logs | -3.577 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.19 |
| Compound Name | Vaccihein A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 378.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 378.095 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 378.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.24655348888889 |
| Inchi | InChI=1S/C18H18O9/c1-24-14-4-9(5-15(25-2)17(14)22)18(23)27-13-7-10(19)6-12(20)11(13)8-16(21)26-3/h4-7,19-20,22H,8H2,1-3H3 |
| Smiles | COC1=CC(=CC(=C1O)OC)C(=O)OC2=CC(=CC(=C2CC(=O)OC)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vaccinium Ashei (Plant) Rel Props:Source_db:cmaup_ingredients