Identification
| Names | Myricetin 3-O-rutinoside |
|---|---|
| Class | Flavonoids |
| Sub-Class | Flavonols |
| Family | Flavonols |
| Synonyms | Myricetin 3-O-rhamnosyl-glucoside |
| Chemical Formula | C27H30O17 |
| Aglycones | Myricetin |
| PubChem ID | - |
| CAS ID | - |
| ChEBI ID | - |
| SMILES | CC1OC(OCC2OC(OC3=C(OC4=C(C(O)=CC(O)=C4)C3=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O)C(O)C(O)C1O |
Myricetin 3-O-rutinoside
Physicochemical Properties
| Molecular weight | Hydrogen Bond Donor count | Hydrogen Bond Acceptor count | Topological Polar Surface Area | miLogP | Heavy Atom Count | Rotatable Count | Molecular Volume |
|---|---|---|---|---|---|---|---|
| 626.52 | 11 | 17 | 289.65 | -1.35 | 44 | 6 | 504.09 |
ADME Predicted Parameters*
| Alogp98 | Polar Surface Area | Absorption | Plasma Protein Binding | Blood Brain Barrier | CYP2D6 |
|---|---|---|---|---|---|
| -1.4 | 290.921 | Very Low | Non - Binder | Undefined | Non - Inhibitor |
Toxicity Predicted Parameters*
| Software | Carcinogenicity | Developmental Toxicity | Mutagenicity (Ames) | Skin Sensitisation | Hepatotoxicity |
|---|---|---|---|---|---|
| Derek Nexus | No Hit | No Hit | No Hit | No Hit | No Hit |
| TOPKAT | Carcinogen | Toxic | Non - Mutagen | None | Toxic |
| VEGA | Non - Carcinogen | Toxicant | Non - Mutagen | Non - Sensitizer | Toxic |
* The values predicted by softwares. ADME - TOPKAT, Toxicity - Derek Nexus, TOPKAT and VEGA.