Identification
| Names | Xanthohumol |
|---|---|
| Class | Flavonoids |
| Sub-Class | Chalcones |
| Family | Alkylchalcones |
| Synonyms | Not Available |
| Chemical Formula | C21H22O5 |
| Aglycones | Xanthohumol |
| PubChem ID | 639665 |
| CAS ID | 6754-58-1 |
| ChEBI ID | - |
| SMILES | COC1=C(C(=O)C=CC2=CC=C(O)C=C2)C(O)=C(CC=C(C)C)C(O)=C1 |
Xanthohumol
Physicochemical Properties
| Molecular weight | Hydrogen Bond Donor count | Hydrogen Bond Acceptor count | Topological Polar Surface Area | miLogP | Heavy Atom Count | Rotatable Count | Molecular Volume |
|---|---|---|---|---|---|---|---|
| 354.4 | 3 | 5 | 86.99 | 4.8 | 26 | 6 | 328.79 |
ADME Predicted Parameters*
| Alogp98 | Polar Surface Area | Absorption | Plasma Protein Binding | Blood Brain Barrier | CYP2D6 |
|---|---|---|---|---|---|
| 4.816 | 88.677 | Good | 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 | Toxic | Non - Mutagen | None | Toxic |
| VEGA | Non - Carcinogen | Non - Toxicant | Non - Mutagen | Non - Sensitizer | Toxic |
* The values predicted by softwares. ADME - TOPKAT, Toxicity - Derek Nexus, TOPKAT and VEGA.