(3,4,5-Trihydroxy-6-oxo-6h-benzo[7]annulene-1,8-diyl)bis[(2r,3r)-5,7-dihydroxy-3,4-dihydro-2h-chromene-2,3-diyl] bis(3,4,5-trihydroxybenzoate)
TFDG · Theaflavin 3,3'-digallate · Theaflavin 3,3'-di-O-gallate · theaflavin 3 · Theaflawin3. · 8-Gingerol Hplc · 8-GINGEROL, HPLC 98% · Theaflavin 3,3’Theaflavin 3.3-diaallate
![(3,4,5-Trihydroxy-6-oxo-6h-benzo[7]annulene-1,8-diyl)bis[(2r,3r)-5,7-dihydroxy-3,4-dihydro-2h-chromene-2,3-diyl] bis(3,4,5-trihydroxybenzoate) 분자 구조식](/img/chemical/467320.png)
식별자 및 물리적 특성
| CAS No. | 30462-35-2 |
|---|---|
| 분자식 | C43H32O20 |
| 평균 분자량 | 868.7 g/mol |
| 단동위원소 질량 | 868.14869342 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]3OC(=O)c3cc(O)c(O)c(O)c3)c2c1)c1cc(O)c(O)c(O)c1 |
| InChIKey | ZEASWHWETFMWCV-ISBUVJFSSA-N |
| PubChem CID | 467320 |
| ChEMBL | CHEMBL434864 |
| DTXSID | DTXSID20332815 |
화학 및 물리적 성질
| XLogP | 3 |
|---|---|
| 극성 표면적 | 351 |
| 수소 결합 공여자 수 | 13 |
| 수소 결합 수용자 수 | 20 |
| 회전 가능 결합 수 | 8 |
| 무거운 원자 수 | 63 |
| 형식 전하 | 0 |
| 복잡도 | 1,950 |
| Collision Cross Section | 268.4 Ų [M+H]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards] |
| 녹는점 | 226~230℃ |
| 끓는 점 | 1352.6±65.0 °C(Predicted) |
| 밀도 | 1.97±0.1 g/cm3(Predicted) |
| 저장 조건 | Store at -20°C, sealed storage, away from moisture and light |
| 용해도 | DMSO : 41.67 mg/mL (47.97 mMNeed ultrasonic) |
| 물리적 상태 | Solid |
| pKa(산도 계수) | 6.55±0.20(Predicted) |
| 색상 | 붉은 보라색 |
| InChIKey | ZEASWHWETFMWCV-ISBUVJFSSA-N |
| SMILES | O=C1C(C(O)=C(O)C=C2[C@@H]3[C@H](OC(C4=CC(O)=C(O)C(O)=C4)=O)CC(C(O)=CC(O)=C5)=C5O3)=C2C=C([C@H]6OC(C=C(O)C=C7O)=C7C[C@H]6OC(C8=CC(O)=C(O)C(O)=C8)=O)C=C1O |
안전 및 규제
| 수질 위해 등급(WGK) | 3 |
|---|---|
| 관세 코드 | 29329990 |
용도
개요
Theaflavin-3,3''-digallate (TFDG) is a major polyphenol found in black tea with diverse biological activities. It has antioxidant activity, inhibiting the formation of superoxide radicals, singlet oxygen, hydrogen peroxide, and hydroxyl radicals in vitro (IC50s = 26.7, 0.83, 0.39, and 25.07 μmol/L, respectively). It also reduces hydroxyl radical-induced damage to plasmid DNA. TFDG (12.5-50 μM) prevents LPS-induced release of TNF-α, IL-1β, and IL-6, expression of JNK and p38, and nuclear translocation of NF-κB in RAW 264.7 cells. In vivo, TFDG reduces serum levels of TNF-α, IL-1β, and IL-6 and decreases pulmonary edema, pulmonary congestion, and thickening of the alveolar wall in a mouse model of LPS-induced acute lung injury. It also inhibits osteoclast formation, polarization, and osteoclastic bone resorption in vitro and reduces titanium particle-induced bone erosion and the number of mature osteoclasts in mice in a dose-dependent manner.
용도
Theaflavin 3,3''-Digallate has been found to be an inhibitor against human pancreatic α-Amylase.