Identification
| Names | 6''-O-Malonylgenistin |
|---|---|
| Class | Flavonoids |
| Sub-Class | Isoflavonoids |
| Family | Isoflavones |
| Synonyms | 6''-O-Malonylgenistein 7-O-glucoside ; 6''-O-Malonyl-5,7,4'-trihydroxyisoflavone 7-O-glucoside ; Malonylgenistin |
| Chemical Formula | C24H22O13 |
| Aglycones | Genistein |
| PubChem ID | 15934091 |
| CAS ID | - |
| ChEBI ID | - |
| SMILES | O[C@H]1[C@H](O)[C@@H](COC(=O)CC(O)=O)O[C@@H](OC2=CC(O)=C3C(OC=C(C3=O)C3=CC=C(O)C=C3)=C2)[C@@H]1O |
6''-O-Malonylgenistin
Physicochemical Properties
| Molecular weight | Hydrogen Bond Donor count | Hydrogen Bond Acceptor count | Topological Polar Surface Area | miLogP | Heavy Atom Count | Rotatable Count | Molecular Volume |
|---|---|---|---|---|---|---|---|
| 518.43 | 6 | 13 | 213.42 | 0.18 | 37 | 8 | 419.92 |
ADME Predicted Parameters*
| Alogp98 | Polar Surface Area | Absorption | Plasma Protein Binding | Blood Brain Barrier | CYP2D6 |
|---|---|---|---|---|---|
| 0.4 | 212.515 | 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 | Non - Toxic |
| VEGA | Carcinogen | Toxicant | Non - Mutagen | Non - Sensitizer | Toxic |
* The values predicted by softwares. ADME - TOPKAT, Toxicity - Derek Nexus, TOPKAT and VEGA.