Identification
| Names | 6''-O-Malonyldaidzin |
|---|---|
| Class | Flavonoids |
| Sub-Class | Isoflavonoids |
| Family | Isoflavones |
| Synonyms | 6''-O-Malonyldaidzein 7-O-glucoside; 6''-O-Malonyl-7,4'-dihydroxyisoflavone 7-O-glucoside; Malonyldaidzin |
| Chemical Formula | C24H22O12 |
| Aglycones | Daidzein |
| PubChem ID | 9913968 |
| CAS ID | - |
| ChEBI ID | - |
| SMILES | O[C@H]1[C@H](O)[C@@H](COC(=O)CC(O)=O)O[C@@H](OC2=CC3=C(C=C2)C(=O)C(=CO3)C2=CC=C(O)C=C2)[C@@H]1O |
6''-O-Malonyldaidzin
Physicochemical Properties
| Molecular weight | Hydrogen Bond Donor count | Hydrogen Bond Acceptor count | Topological Polar Surface Area | miLogP | Heavy Atom Count | Rotatable Count | Molecular Volume |
|---|---|---|---|---|---|---|---|
| 502.43 | 5 | 12 | 193.19 | 0.47 | 36 | 8 | 411.91 |
ADME Predicted Parameters*
| Alogp98 | Polar Surface Area | Absorption | Plasma Protein Binding | Blood Brain Barrier | CYP2D6 |
|---|---|---|---|---|---|
| 0.642 | 191.7 | 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 | Carcinogen | Toxicant | Non - Mutagen | Non - Sensitizer | Toxic |
* The values predicted by softwares. ADME - TOPKAT, Toxicity - Derek Nexus, TOPKAT and VEGA.