Identification
| Names | Arctigenin |
|---|---|
| Class | Lignans |
| Sub-Class | Lignans |
| Family | Lignans |
| Synonyms | Not Available |
| Chemical Formula | C21H24O6 |
| Aglycones | Arctigenin |
| PubChem ID | 64981 |
| CAS ID | 7770-78-7 |
| ChEBI ID | - |
| SMILES | COC1=C(OC)C=C(C[C@H]2COC(=O)[C@@H]2CC2=CC(OC)=C(O)C=C2)C=C1 |
Arctigenin
Physicochemical Properties
| Molecular weight | Hydrogen Bond Donor count | Hydrogen Bond Acceptor count | Topological Polar Surface Area | miLogP | Heavy Atom Count | Rotatable Count | Molecular Volume |
|---|---|---|---|---|---|---|---|
| 372.42 | 1 | 6 | 74.23 | 2.22 | 27 | 7 | 341.29 |
ADME Predicted Parameters*
| Alogp98 | Polar Surface Area | Absorption | Plasma Protein Binding | Blood Brain Barrier | CYP2D6 |
|---|---|---|---|---|---|
| 3.743 | 73.836 | Good | Binder | Medium | Non - Inhibitor |
Toxicity Predicted Parameters*
| Software | Carcinogenicity | Developmental Toxicity | Mutagenicity (Ames) | Skin Sensitisation | Hepatotoxicity |
|---|---|---|---|---|---|
| Derek Nexus | No Hit | No Hit | No Hit | Plausible | Plausible |
| TOPKAT | Non - Carcinogen | Toxic | Non - Mutagen | Moderate | Non - Toxic |
| VEGA | Carcinogen | Toxicant | Non - Mutagen | Non - Sensitizer | Unknown |
* The values predicted by softwares. ADME - TOPKAT, Toxicity - Derek Nexus, TOPKAT and VEGA.