2-(4-Hydroxy-2,6-dimethoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 14237625
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| Compound Synonyms | Leonuriside A, CHEBI:169679, 4-Hydroxy-2,6-dimethoxyphenyl glucoside, 2,6-Dimethoxy-p-hydroquinone 1-O-beta-glucopyranoside, 2-(4-HYDROXY-2,6-DIMETHOXYPHENOXY)-6-(HYDROXYMETHYL)OXANE-3,4,5-TRIOL |
|---|---|
| Topological Polar Surface Area | 138.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 354.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(4-hydroxy-2,6-dimethoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | -0.9 |
| Is Pains | False |
| Molecular Formula | C14H20O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NOQYJICHFNSIFZ-UHFFFAOYSA-N |
| Fcsp3 | 0.5714285714285714 |
| Rotatable Bond Count | 5.0 |
| Compound Name | 2-(4-Hydroxy-2,6-dimethoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 332.111 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 332.111 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 332.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.1963344782608698 |
| Inchi | InChI=1S/C14H20O9/c1-20-7-3-6(16)4-8(21-2)13(7)23-14-12(19)11(18)10(17)9(5-15)22-14/h3-4,9-12,14-19H,5H2,1-2H3 |
| Smiles | COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)O)OC)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Leonurus Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients