Identification
| Names | 6''-O-Acetylgenistin |
|---|---|
| Class | Flavonoids |
| Sub-Class | Isoflavonoids |
| Family | Isoflavones |
| Synonyms | 6''-O-Acetylgenistein 7-O-glucoside; 6''-O-Acetyl-5,7,4'-trihydroxyisoflavone 7-O-glucoside; Acetylgenistin |
| Chemical Formula | C23H22O11 |
| Aglycones | Genistein |
| PubChem ID | 5315831 |
| CAS ID | - |
| ChEBI ID | - |
| SMILES | CC(=O)OC[C@H]1O[C@@H](OC2=CC(O)=C3C(OC=C(C3=O)C3=CC=C(O)C=C3)=C2)[C@H](O)[C@@H](O)[C@@H]1O |
6''-O-Acetylgenistin
Physicochemical Properties
| Molecular weight | Hydrogen Bond Donor count | Hydrogen Bond Acceptor count | Topological Polar Surface Area | miLogP | Heavy Atom Count | Rotatable Count | Molecular Volume |
|---|---|---|---|---|---|---|---|
| 474.42 | 5 | 11 | 176.12 | 1.18 | 34 | 6 | 392.68 |
ADME Predicted Parameters*
| Alogp98 | Polar Surface Area | Absorption | Plasma Protein Binding | Blood Brain Barrier | CYP2D6 |
|---|---|---|---|---|---|
| 0.589 | 174.399 | 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 | Equivocal | No Hit |
| TOPKAT | Non - Carcinogen | Toxic | Non - Mutagen | None | Toxic |
| VEGA | Non - Carcinogen | Toxicant | Mutagen | Non - Sensitizer | Toxic |
* The values predicted by softwares. ADME - TOPKAT, Toxicity - Derek Nexus, TOPKAT and VEGA.