Identification
| Names | Spinacetin 3-O-(2"-feruloylglucosyl)(1->6)-[apiosyl(1->2)]-glucoside |
|---|---|
| Class | Flavonoids |
| Sub-Class | Flavonols |
| Family | Methoxyflavonols |
| Synonyms | Not Available |
| Chemical Formula | C44H50O25 |
| Aglycones | Ferulic acid |
| PubChem ID | - |
| CAS ID | - |
| ChEBI ID | - |
| SMILES | [H][C@@]1(O[C@@]2([H])[C@]([H])(OC3=C(OC4=CC(O)=C(OC)C(O)=C4C3=O)C3=CC=C(O)C(OC)=C3)OC(CO[C@]3([H])O[C@@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])OC(=O)C=CC3=CC(OC)=C(O)C=C3)[C@@]([H])(O)[C@]2([H])O)OC[C@](O)(CO)[C@@]1([H])O |
Spinacetin 3-O-(2"-feruloylglucosyl)(1->6)-[apiosyl(1->2)]-glucoside
Physicochemical Properties
| Molecular weight | Hydrogen Bond Donor count | Hydrogen Bond Acceptor count | Topological Polar Surface Area | miLogP | Heavy Atom Count | Rotatable Count | Molecular Volume |
|---|---|---|---|---|---|---|---|
| 978.86 | 12 | 25 | 382.36 | -0.98 | 69 | 17 | 806.67 |
ADME Predicted Parameters*
| Alogp98 | Polar Surface Area | Absorption | Plasma Protein Binding | Blood Brain Barrier | CYP2D6 |
|---|---|---|---|---|---|
| -0.993 | 382.618 | 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 | Toxic | Non - Mutagen | None | Non - Toxic |
| VEGA | Non - Carcinogen | Toxicant | Non - Mutagen | Non - Sensitizer | Toxic |
* The values predicted by softwares. ADME - TOPKAT, Toxicity - Derek Nexus, TOPKAT and VEGA.