Identification
| Names | Pebrellin |
|---|---|
| Class | Flavonoids |
| Sub-Class | Flavones |
| Family | Methoxyflavones |
| Synonyms | 5,6-Dihydroxy-4',7,8-trimethoxyflavone |
| Chemical Formula | C18H16O7 |
| Aglycones | Pebrellin |
| PubChem ID | - |
| CAS ID | - |
| ChEBI ID | - |
| SMILES | COC1=CC=C(C=C1)C1=CC(=O)C2=C(O1)C(OC)=C(OC)C(O)=C2O |
Pebrellin
Physicochemical Properties
| Molecular weight | Hydrogen Bond Donor count | Hydrogen Bond Acceptor count | Topological Polar Surface Area | miLogP | Heavy Atom Count | Rotatable Count | Molecular Volume |
|---|---|---|---|---|---|---|---|
| 344.32 | 2 | 7 | 98.37 | 3.23 | 25 | 4 | 292.67 |
ADME Predicted Parameters*
| Alogp98 | Polar Surface Area | Absorption | Plasma Protein Binding | Blood Brain Barrier | CYP2D6 |
|---|---|---|---|---|---|
| 2.603 | 94.652 | Good | Binder | Low | Non - Inhibitor |
Toxicity Predicted Parameters*
| Software | Carcinogenicity | Developmental Toxicity | Mutagenicity (Ames) | Skin Sensitisation | Hepatotoxicity |
|---|---|---|---|---|---|
| Derek Nexus | Equivocal | No Hit | No Hit | Plausible | No Hit |
| TOPKAT | Carcinogen | No Hit | Non - Mutagen | No Hit | Toxic |
| VEGA | Carcinogen | Toxicant | Non - Mutagen | Sensitizer | Toxic |
* The values predicted by softwares. ADME - TOPKAT, Toxicity - Derek Nexus, TOPKAT and VEGA.