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Epigallocatechin Gallate
EGCG · EPIGALLOCATECHIN GALLATE · ECGC · TEA CATECHIN · (-)-Epigallocatechin-3-O-gallate (20 mg) · epigallocatechin3-gallate · Epigallocatechin-3-Monogallate · (-)-epigallocatechin 3-gallate
Identifikatoren & physikalische Daten
| CAS No. | 989-51-5 |
|---|---|
| Summenformel | C22H18O11 |
| Durchschnittliche Molmasse | 458,4 g/mol |
| Monoisotopische Masse | 458,0849114 g/mol |
| SMILES | O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1 |
| InChIKey | WMBWREPUVVBILR-WIYYLYMNSA-N |
| PubChem CID | 65064 |
| ChEMBL | CHEMBL297453 |
| ChEBI | CHEBI:4806 |
| EC No. | 479-560-7 |
| DTXSID | DTXSID1029889 |
Chemische & physikalische Eigenschaften
| XLogP | 1,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 197 |
| H-Brücken-Donoren | 8 |
| H-Brücken-Akzeptoren | 11 |
| Frei drehbare Bindungen | 4 |
| Schwere Atome | 33 |
| Formalladung | 0 |
| Komplexität | 667 |
| Arzneimittel | Pharmaceuticals -> Listed in ZINC15 |
| Lipide | Polyketides [PK] -> Flavonoids [PK12] -> Proanthocyanidins [PK1203] |
| LogP (Verteilungskoeffizient) | 1.08 |
| Schmelzpunkt | 140 - 142 °C222-224°C |
| Physical Description | Solid |
| Collision Cross Section | 212.4 Ų [M+Na]+ [CCS Type: DTBuffer gas: N2Ionization: ESI+Dataset: TOXCASTSource Identifier: DTXSID1029889]209.87 Ų [M+K]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards]206.1 Ų [M+H]+ [CCS Type: TW |
| Brechungsindex | -175.5 ° (C=1, EtOH) |
| Lagerbedingungen | 2-8°C |
| Löslichkeit | H2O: ≥5mg/mL, clearSoluble in ethanol, dimethyl formamide, water. |
| Siedepunkt | 909.1±65.0 °C(Predicted) |
| Dichte | 1.90±0.1 g/cm3(Predicted) |
| pKa (Säurekonstante) | 7.75±0.25(Predicted) |
| Aggregatzustand | Solid |
| Farbe | White to Light Brown |
| Biologische Quelle | green tea |
| Merck | 14,3526 |
| Stabilität | Stable, but may be light sensitive. Incompatible with strong oxidizing agents. |
| Hauptanwendungen | metabolomicsvitamins, nutraceuticals, and natural products |
| Kosmetik-Inhaltsstoffe Funktionen | ANTIOXIDANT |
| InChI | 1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21-/m1/s1 |
| InChIKey | WMBWREPUVVBILR-WIYYLYMNSA-N |
| SMILES | Oc1cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc2c1)c4cc(O)c(O)c(O)c4 |
| LogP (Verteilungskoeffizient) | 0.639 (est) |
| CAS Datenbank | 989-51-5(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 18.2% (2 of 11) of reports.WarningH302 (72.7%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P272, P273, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P333+P317, P337+P317, P362+P364, P391, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 11 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.This chemical does not meet GHS hazard criteria for 60% (6 of 10) of all reports. |
|---|---|
| Regulatorische Informationen | Regulation (EC) No 178/2002 (amended)Status: Active Update: 12-01-2012 https://echa.europa.eu/registration-dossier/-/registered-dossier/8734 |
| Hazard Classes and Categories | Acute Tox. 4 (30%)Acute Tox. 4 (72.7%) |
| F | 10-23 |
| Wassergefährdungsklasse (WGK) | 2 |
| Zollcode | 29339900 |
| RTECS-Nr. | KB5200000 |
| Toxizität | LD50 oral in mouse: 2170mg/kg |
| Sicherheitshinweise (S) | 24/25 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Acute Tox. 4 OralAquatic Chronic 2Eye Irrit. 2Skin Sens. 1 |
Anwendungen & Verwendung
Verwenden
(-)-Epigallocatechin Gallate (egcg) is a tumor-inhibiting constituent of green tea. (-)-Epigallocatechin Gallate alters the cleavage of amyloid precursor protein, decreasing production of amaloid-β and amaloid plaques in mice. This compound has neuroprotective properties.