Identification
| Names | 6''-O-Malonylglycitin |
|---|---|
| Class | Flavonoids |
| Sub-Class | Isoflavonoids |
| Family | Methoxyisoflavones |
| Synonyms | 6''-O-Malonylglycitein 7-O-glucoside; 6''-O-Malonyl-7,4'-dihydroxy-6-methoxyisoflavone 7-O-glucoside; Malonylglycitin |
| Chemical Formula | C25H24O13 |
| Aglycones | Glycitein |
| PubChem ID | 23724657 |
| CAS ID | - |
| ChEBI ID | - |
| SMILES | COC1=C(O[C@@H]2O[C@H](COC(=O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]2O)C=C2OC=C(C(=O)C2=C1)C1=CC=C(O)C=C1 |
6''-O-Malonylglycitin
Physicochemical Properties
| Molecular weight | Hydrogen Bond Donor count | Hydrogen Bond Acceptor count | Topological Polar Surface Area | miLogP | Heavy Atom Count | Rotatable Count | Molecular Volume |
|---|---|---|---|---|---|---|---|
| 532.45 | 5 | 13 | 202.43 | 0.06 | 38 | 9 | 437.45 |
ADME Predicted Parameters*
| Alogp98 | Polar Surface Area | Absorption | Plasma Protein Binding | Blood Brain Barrier | CYP2D6 |
|---|---|---|---|---|---|
| 0.626 | 200.63 | 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 | 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.