Identification
| Names | Pinocembrin |
|---|---|
| Class | Flavonoids |
| Sub-Class | Flavanones |
| Family | Flavanones |
| Synonyms | 5,7-Dihydroxyflavanone ; Dihydrochrysin |
| Chemical Formula | C15H12O4 |
| Aglycones | Pinocembrin |
| PubChem ID | 68071 |
| CAS ID | 480-39-7 |
| ChEBI ID | - |
| SMILES | OC1=CC(O)=C2C(=O)C[C@H](OC2=C1)C1=CC=CC=C1 |
Pinocembrin
Physicochemical Properties
| Molecular weight | Hydrogen Bond Donor count | Hydrogen Bond Acceptor count | Topological Polar Surface Area | miLogP | Heavy Atom Count | Rotatable Count | Molecular Volume |
|---|---|---|---|---|---|---|---|
| 256.26 | 2 | 4 | 66.76 | 2.6 | 19 | 1 | 222.24 |
ADME Predicted Parameters*
| Alogp98 | Polar Surface Area | Absorption | Plasma Protein Binding | Blood Brain Barrier | CYP2D6 |
|---|---|---|---|---|---|
| 2.615 | 67.861 | Good | Binder | Medium | Inhibitor |
Toxicity Predicted Parameters*
| Software | Carcinogenicity | Developmental Toxicity | Mutagenicity (Ames) | Skin Sensitisation | Hepatotoxicity |
|---|---|---|---|---|---|
| Derek Nexus | No Hit | No Hit | No Hit | Plausible | No Hit |
| TOPKAT | Carcinogen | Toxic | Non - Mutagen | None | Toxic |
| VEGA | Carcinogen | Toxicant | Non - Mutagen | Sensitizer | Toxic |
* The values predicted by softwares. ADME - TOPKAT, Toxicity - Derek Nexus, TOPKAT and VEGA.