Identification
| Names | 1-Sinapoyl-2,2'-diferuloylgentiobiose |
|---|---|
| Class | Phenolic acids |
| Sub-Class | Hydroxycinnamic acids |
| Family | Methoxycinnamic acids |
| Synonyms | Not Available |
| Chemical Formula | C43H48O21 |
| Aglycones | Sinapic acid and 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(OC)=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-Sinapoyl-2,2'-diferuloylgentiobiose
Physicochemical Properties
| Molecular weight | Hydrogen Bond Donor count | Hydrogen Bond Acceptor count | Topological Polar Surface Area | miLogP | Heavy Atom Count | Rotatable Count | Molecular Volume |
|---|---|---|---|---|---|---|---|
| 900.84 | 8 | 21 | 305.38 | 2.22 | 64 | 20 | 766.49 |
ADME Predicted Parameters*
| Alogp98 | Polar Surface Area | Absorption | Plasma Protein Binding | Blood Brain Barrier | CYP2D6 |
|---|---|---|---|---|---|
| 2.481 | 307.727 | 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 | Sensitizer | Unknown |
* The values predicted by softwares. ADME - TOPKAT, Toxicity - Derek Nexus, TOPKAT and VEGA.