Identification
| Names | 1,2,2'-Triferuloylgentiobiose |
|---|---|
| Class | Phenolic acids |
| Sub-Class | Hydroxycinnamic acids |
| Family | Methoxycinnamic acids |
| Synonyms | Not Available |
| Chemical Formula | C42H46O20 |
| Aglycones | Ferulic acid |
| PubChem ID | - |
| CAS ID | - |
| ChEBI ID | - |
| SMILES | [H][C@]1(CO)O[C@@]([H])(OC[C@@]2([H])O[C@@]([H])(OC(=O)C=CC3=CC=C(O)C(OC)=C3)[C@]([H])(OC(=O)C=CC3=CC=C(O)C(OC)=C3)[C@@]([H])(O)[C@]2([H])O)[C@]([H])(OC(=O)C=CC2=CC=C(O)C(OC)=C2)[C@@]([H])(O)[C@]1([H])O |
1,2,2'-Triferuloylgentiobiose
Physicochemical Properties
| Molecular weight | Hydrogen Bond Donor count | Hydrogen Bond Acceptor count | Topological Polar Surface Area | miLogP | Heavy Atom Count | Rotatable Count | Molecular Volume |
|---|---|---|---|---|---|---|---|
| 870.81 | 8 | 20 | 296.14 | 2.2 | 62 | 19 | 740.95 |
ADME Predicted Parameters*
| Alogp98 | Polar Surface Area | Absorption | Plasma Protein Binding | Blood Brain Barrier | CYP2D6 |
|---|---|---|---|---|---|
| 2.498 | 298.797 | Very Low | Non - 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 | No Hit | Non - Mutagen | No Hit | Non - Toxic |
| VEGA | Non - Carcinogen | Non - Toxicant | Non - Mutagen | Non - Sensitizer | Toxic |
* The values predicted by softwares. ADME - TOPKAT, Toxicity - Derek Nexus, TOPKAT and VEGA.