Identification
| Names | Chrysoeriol 7-O-(6''-malonyl-apiosyl-glucoside) |
|---|---|
| Class | Flavonoids |
| Sub-Class | Flavones |
| Family | Methoxyflavones |
| Synonyms | Not Available |
| Chemical Formula | C30H32O18 |
| Aglycones | Not Available |
| PubChem ID | - |
| CAS ID | - |
| ChEBI ID | - |
| SMILES | [H][C@@]1(O[C@]2([H])[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(COC(=O)CC(O)=O)O[C@@]2([H])OC2=CC3=C(C(O)=C2)C(=O)C=C(O3)C2=CC=C(O)C(OC)=C2)OC[C@](O)(CO)[C@@]1([H])O |
Chrysoeriol 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 |
|---|---|---|---|---|---|---|---|
| 680.57 | 8 | 18 | 281.58 | -1.22 | 48 | 12 | 552.39 |
ADME Predicted Parameters*
| Alogp98 | Polar Surface Area | Absorption | Plasma Protein Binding | Blood Brain Barrier | CYP2D6 |
|---|---|---|---|---|---|
| -0.755 | 280.937 | 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 | No Hit | 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.