Identification
| Names | Schottenol ferulate |
|---|---|
| Class | Phenolic acids |
| Sub-Class | Hydroxycinnamic acids |
| Family | Methoxycinnamic acids |
| Synonyms | Not Available |
| Chemical Formula | C39H58O4 |
| Aglycones | Ferulic acid |
| PubChem ID | - |
| CAS ID | - |
| ChEBI ID | - |
| SMILES | CC[C@]([H])(CC[C@](C)([H])[C@@]1([H])CCC2C3=CC[C@@]4([H])C[C@]([H])(CC[C@]4(C)C3CC[C@]12C)OC(=O)C=CC1=CC(OC)=C(O)C=C1)C(C)C |
Schottenol ferulate
Physicochemical Properties
| Molecular weight | Hydrogen Bond Donor count | Hydrogen Bond Acceptor count | Topological Polar Surface Area | miLogP | Heavy Atom Count | Rotatable Count | Molecular Volume |
|---|---|---|---|---|---|---|---|
| 590.89 | 1 | 4 | 55.77 | 9.4 | 43 | 11 | 608.86 |
ADME Predicted Parameters*
| Alogp98 | Polar Surface Area | Absorption | Plasma Protein Binding | Blood Brain Barrier | CYP2D6 |
|---|---|---|---|---|---|
| 10.336 | 55.976 | Very Low | Binder | Undefined | Non - 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 | Non - Carcinogen | Toxic | Non - Mutagen | Moderate | Non - Toxic |
| VEGA | Carcinogen | Non - Toxicant | Non - Mutagen | Non - Sensitizer | Toxic |
* The values predicted by softwares. ADME - TOPKAT, Toxicity - Derek Nexus, TOPKAT and VEGA.