Identification
| Names | Isoxanthohumol |
|---|---|
| Class | Flavonoids |
| Sub-Class | Flavanones |
| Family | Alkylmethoxyflavanones |
| Synonyms | 7,4'-Dihydroxy-5-methoxy-8-prenylflavanone ; 5-Methyl-8-prenylnaringenin |
| Chemical Formula | C21H22O5 |
| Aglycones | Isoxanthohumol |
| PubChem ID | 513197 |
| CAS ID | - |
| ChEBI ID | - |
| SMILES | COC1=C2C(=O)CC(OC2=C(CC=C(C)C)C(O)=C1)C1=CC=C(O)C=C1 |
Isoxanthohumol
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 | 2 | 5 | 76 | 4.44 | 26 | 4 | 325.13 |
ADME Predicted Parameters*
| Alogp98 | Polar Surface Area | Absorption | Plasma Protein Binding | Blood Brain Barrier | CYP2D6 |
|---|---|---|---|---|---|
| 4.456 | 76.791 | Good | Non - Binder | High | 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 | Toxicant | Non - Mutagen | Non - Sensitizer | Toxic |
* The values predicted by softwares. ADME - TOPKAT, Toxicity - Derek Nexus, TOPKAT and VEGA.