Identification
| Names | Quercetin 3-O-(6''-acetyl-galactoside) 7-O-rhamnoside |
|---|---|
| Class | Flavonoids |
| Sub-Class | Flavonols |
| Family | Flavonols |
| Synonyms | Not Available |
| Chemical Formula | C29H32O17 |
| Aglycones | Quercetin |
| PubChem ID | - |
| CAS ID | - |
| ChEBI ID | - |
| SMILES | CC1OC(OC2=CC3=C(C(O)=C2)C(=O)C(OC2OC(COC(C)=O)C(O)C(O)C2O)=C(O3)C2=CC=C(O)C(O)=C2)C(O)C(O)C1O |
Quercetin 3-O-(6''-acetyl-galactoside) 7-O-rhamnoside
Physicochemical Properties
| Molecular weight | Hydrogen Bond Donor count | Hydrogen Bond Acceptor count | Topological Polar Surface Area | miLogP | Heavy Atom Count | Rotatable Count | Molecular Volume |
|---|---|---|---|---|---|---|---|
| 652.56 | 9 | 17 | 275.5 | -0.44 | 46 | 8 | 532.58 |
ADME Predicted Parameters*
| Alogp98 | Polar Surface Area | Absorption | Plasma Protein Binding | Blood Brain Barrier | CYP2D6 |
|---|---|---|---|---|---|
| -0.962 | 275.521 | 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 | Plausible | No Hit |
| TOPKAT | Non - 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.