HuagongsheHuagongshe Chemistry Print Report · For research reference only
Methylhesperidin
METHYL HESPERIDINE · Methyl Naringin · Methyl Hesperdin · METHYL HESPERIDIN · Mythyl Hesperidin · MethylHesperidine>Methylated hesperidine · VITAMIN P (WATER SOLUBLE) · Hesperidin Methyl Impurity
Identifiers & Physical Properties
| CAS No. | 11013-97-1 |
|---|---|
| Molecular formula | C29H36O15 |
| Average molar mass | 624.6 g/mol |
| Monoisotopic mass | 624.20542044 g/mol |
| SMILES | COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1OC |
| InChIKey | GUMSHIGGVOJLBP-SLRPQMTOSA-N |
| PubChem CID | 5284419 |
| ChEMBL | CHEMBL3184988 |
| ChEBI | CHEBI:81056 |
| EC No. | 600-945-4 |
| DTXSID | DTXSID7020841 |
Chemical & Physical Properties
| XLogP | -0.8 |
|---|---|
| Topological polar surface area | 223 |
| Hydrogen bond donors | 7 |
| Hydrogen bond acceptors | 15 |
| Rotatable bonds | 8 |
| Heavy atoms | 44 |
| Formal charge | 0 |
| Complexity | 956 |
| Collision Cross Section | 232.5 Ų [M+Na]+ [CCS Type: DTBuffer gas: N2Ionization: ESI+Dataset: TOXCASTSource Identifier: DTXSID7020841] |
| Melting point | >124°C (Subl.) |
| Boiling point | 583.81°C (rough estimate) |
| Density | 1.3090 (rough estimate) |
| Refractive index | 1.5940 (estimate) |
| Storage conditions | Refrigerator |
| Solubility | DMSO (Slightly), Pyridine (Slightly), Water (Slightly) |
| Physical state | Solid |
| Color | Yellow |
| Cosmetics Ingredients Functions | SKIN CONDITIONING |
| InChIKey | DXLXVXKGRBYXPK-CGODLKQONA-N |
| EWG's Food Scores | 1 |
| FDA UNII | K324U7386B |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H302-H315-H319-H335 |
| GHS precautionary statements | P261-P305+P351+P338 |
| Customs code | 29389090 |
Safety & Regulations
| Customs code | 29389090 |
|---|---|
| Signal word | Warning |
| GHS pictogram | GHS07 |
| GHS hazard statements | H302-H315-H319-H335 |
| GHS precautionary statements | P261-P305+P351+P338 |
Applications & Uses
Uses
Methylated Hesperidin inhibits the phosphorylation of Akt and PKC pathway thus reducing TNF-alpha-induced VCAM-1 expression. Methylhesperidin inhibits nitrendipine transport in the ileum and jejunum, but not in the duodenum.