Identification
| Names | Apigenin 7-O-(6''-malonyl-apiosyl-glucoside) |
|---|---|
| Class | Flavonoids |
| Sub-Class | Flavones |
| Family | Flavones |
| Synonyms | Not Available |
| Chemical Formula | C29H30O17 |
| Aglycones | Apigenin |
| PubChem ID | - |
| CAS ID | - |
| ChEBI ID | - |
| SMILES | [H][C@]1(COC(=O)CC(O)=O)O[C@@]([H])(OC[C@@]2([H])O[C@@]([H])(OC3=CC(O)=C4C(=O)C=C(OC4=C3)C3=CC=C(O)C=C3)[C@]([H])(O)[C@@]([H])(O)[C@]2([H])O)[C@]([H])(O)[C@]1([H])O |
Apigenin 7-O-(6''-malonyl-apiosyl-glucoside)
Physicochemical Properties
| Molecular weight | Hydrogen Bond Donor count | Hydrogen Bond Acceptor count | Topological Polar Surface Area | miLogP | Heavy Atom Count | Rotatable Count | Molecular Volume |
|---|---|---|---|---|---|---|---|
| 650.54 | 8 | 17 | 272.35 | -0.16 | 46 | 11 | 527.2 |
ADME Predicted Parameters*
| Alogp98 | Polar Surface Area | Absorption | Plasma Protein Binding | Blood Brain Barrier | CYP2D6 |
|---|---|---|---|---|---|
| -0.566 | 272.006 | 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 | No Hit | Non - Mutagen | No Hit | Non - Toxic |
| VEGA | Non - Carcinogen | Toxicant | Non - Mutagen | Non - Sensitizer | Toxic |
* The values predicted by softwares. ADME - TOPKAT, Toxicity - Derek Nexus, TOPKAT and VEGA.