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(2R,3R)-5,7-dihydroxy-2-{3,4,6-trihydroxy-5-oxo-8-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]-5H-benzo[7]annulen-1-yl}-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate
TF-3'-G · Theaflavin-3’-gallate · Theaflavin 2B · THEAFLAVINMONOGALLATEB · Theaflavin-3''-Gallate · THEAFLAVIN 3'-O-GALLATE · 3'-O-(3,4,5-Trihydroxybenzoyl) · Theaflavin-3'-Gallate (TF-3'-G)
![Molekülstruktur von (2R,3R)-5,7-dihydroxy-2-{3,4,6-trihydroxy-5-oxo-8-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]-5H-benzo[7]annulen-1-yl}-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate](/img/chemical/467321.png)
Identifikatoren & physikalische Daten
| CAS No. | 28543-07-9 |
|---|---|
| Summenformel | C36H28O16 |
| Durchschnittliche Molmasse | 716,6 g/mol |
| Monoisotopische Masse | 716,1377348 g/mol |
| SMILES | O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c2c(O)c(=O)cc([C@H]3Oc4cc(O)cc(O)c4C[C@H]3O)cc12)c1cc(O)c(O)c(O)c1 |
| InChIKey | GPLOTACQBREROW-WQLSNUALSA-N |
| PubChem CID | 467321 |
| ChEMBL | CHEMBL423795 |
Chemische & physikalische Eigenschaften
| XLogP | 1,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 284 |
| H-Brücken-Donoren | 11 |
| H-Brücken-Akzeptoren | 16 |
| Frei drehbare Bindungen | 5 |
| Schwere Atome | 52 |
| Formalladung | 0 |
| Komplexität | 1.600 |
| Siedepunkt | 1226.9±65.0 °C(Predicted) |
| Dichte | 1.93 |
| Lagerbedingungen | -20°C |
| Löslichkeit | Soluble in ethanol and methan |
| Aggregatzustand | powder |
| pKa (Säurekonstante) | 6.55±0.20(Predicted) |
| Farbe | Orange-brown |
| Hauptanwendungen | food and beverages |
| InChIKey | GPLOTACQBREROW-WQLSNUALSA-N |
| SMILES | C(O[C@@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=C2C=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@H]3O)C=C(O)C(=O)C2=C(O)C(O)=C1)(=O)C1=CC(O)=C(O)C(O)=C1 |
Sicherheit & Vorschriften
| Wassergefährdungsklasse (WGK) | WGK 3 |
|---|---|
| Zollcode | 29182900 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
Theaflavin-3''-O-gallate is a theaflavin found in black tea that has shown to induce apoptosis through promoting mitochondrial dysfunction in human prostate cancer cells.