HuagongsheHuagongshe Chemistry Print Report · For research reference only
6''-O-Acetylglycitin
6''-O-Acetylglycitin · Glycitin 6''-O-Acetate · 6''-O-ACETYLGLYCITIN USP/EP/BP · Glycitein 6''-O-acetylglucoside · Glycitein 7-(6-O-acetylglucoside) · Glycitin 6′′-O-Acetate, CAS 134859-96-4 · Glycitein 7-(6-O-acetyl-beta-D-glucopyranoside) · 4'-Hydroxy-6-methoxy-7-[(6-O-acetyl-β-D-glucopyranosyl)oxy]isoflavone
Identifiers & Physical Properties
| CAS No. | 134859-96-4 |
|---|---|
| Molecular formula | C24H24O11 |
| Average molar mass | 488.4 g/mol |
| Monoisotopic mass | 488.13186159 g/mol |
| SMILES | COc1cc2c(=O)c(-c3ccc(O)cc3)coc2cc1O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O |
| InChIKey | DUBPGEJGGVZKDD-PFKOEMKTSA-N |
| PubChem CID | 10228095 |
| ChEBI | CHEBI:133348 |
| DTXSID | DTXSID70928782 |
Chemical & Physical Properties
| XLogP | 0.7 |
|---|---|
| Topological polar surface area | 161 |
| Hydrogen bond donors | 4 |
| Hydrogen bond acceptors | 11 |
| Rotatable bonds | 7 |
| Heavy atoms | 35 |
| Formal charge | 0 |
| Complexity | 792 |
| Melting point | 155 - 157 °C |
| Physical Description | Solid |
| Boiling point | 741.6±60.0 °C(Predicted) |
| Density | 1.490±0.06 g/cm3(Predicted) |
| pKa (acidity coefficient) | 9.62±0.30(Predicted) |
| Physical state | Solid |
| Color | White to off-white |
| LogP (partition coefficient) | 0.953 (est) |
| FDA UNII | 1PDF3A7UIE |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H302-H315-H319-H335 |
| GHS precautionary statements | P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501 |
Safety & Regulations
| Regulatory information | 4H-1-Benzopyran-4-one, 7-(6-O-acetyl-.beta.-D-glucopyranosyl)oxy-3-(4-hydroxyphenyl)-6-methoxy-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right. |
|---|---|
| Signal word | Warning |
| GHS pictogram | GHS07 |
| GHS hazard statements | H302-H315-H319-H335 |
| GHS precautionary statements | P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501 |
Applications & Uses
Uses
A metabolite of isoflavone derivatives. A derivative of Glycitein (G635410). Inhibitor.