Identification
| Names | Avenanthramide 2f |
|---|---|
| Class | Phenolic acids |
| Sub-Class | Hydroxycinnamic acids |
| Family | Methoxycinnamic acids |
| Synonyms | N-[4'-Hydroxy-3'-methoxy-(E)-cinnamoyl]-5-hydroxyanthranilic acid ; Avenanthramide B (Collins) ; Avenanthramide A1 |
| Chemical Formula | C17H15NO6 |
| Aglycones | Avenanthramide 2f |
| PubChem ID | - |
| CAS ID | - |
| ChEBI ID | - |
| SMILES | COC1=C(O)C=CC(C=CC(=O)NC2=CC=C(O)C=C2C(O)=O)=C1 |
Avenanthramide 2f
Physicochemical Properties
| Molecular weight | Hydrogen Bond Donor count | Hydrogen Bond Acceptor count | Topological Polar Surface Area | miLogP | Heavy Atom Count | Rotatable Count | Molecular Volume |
|---|---|---|---|---|---|---|---|
| 329.31 | 4 | 7 | 116.09 | 2.35 | 24 | 5 | 282.84 |
ADME Predicted Parameters*
| Alogp98 | Polar Surface Area | Absorption | Plasma Protein Binding | Blood Brain Barrier | CYP2D6 |
|---|---|---|---|---|---|
| 2.211 | 118.788 | 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 | No Hit | Plausible |
| TOPKAT | Non - Carcinogen | No Hit | Non - Mutagen | No Hit | Non - Toxic |
| VEGA | Carcinogen | Non - Toxicant | Non - Mutagen | Sensitizer | Non-Toxic |
* The values predicted by softwares. ADME - TOPKAT, Toxicity - Derek Nexus, TOPKAT and VEGA.