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3,4-Dihydroxy-5-[(3,4,5-trihydroxybenzoyl)oxy]benzoesure
Digallate · C:C&B47 · NSC 59263 · igallicaci · m-digallicacid · 3-galloylgallicacid · gallicacid,3-gallate · M-Galloylgallic Acid
![Molekülstruktur von 3,4-Dihydroxy-5-[(3,4,5-trihydroxybenzoyl)oxy]benzoesure](/img/chemical/341.png)
Identifikatoren & physikalische Daten
| CAS No. | 536-08-3 |
|---|---|
| Summenformel | C14H10O9 |
| Durchschnittliche Molmasse | 322,22 g/mol |
| Monoisotopische Masse | 322,03248189 g/mol |
| SMILES | O=C(O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1 |
| InChIKey | COVFEVWNJUOYRL-UHFFFAOYSA-N |
| PubChem CID | 341 |
| ChEMBL | CHEMBL366356 |
| ChEBI | CHEBI:30814 |
| EC No. | 208-624-7 |
| DTXSID | DTXSID50871747 |
| Lokaler Name | 3,4-Dihydroxy-5-[(3,4,5-trihydroxybenzoyl)oxy]benzoesure |
Chemische & physikalische Eigenschaften
| XLogP | 1,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 165 |
| H-Brücken-Donoren | 6 |
| H-Brücken-Akzeptoren | 9 |
| Frei drehbare Bindungen | 4 |
| Schwere Atome | 23 |
| Formalladung | 0 |
| Komplexität | 442 |
| Endocrine Disruptors | Potential endocrine disrupting compound |
| Schmelzpunkt | 267-269°C |
| Siedepunkt | 420.86°C (rough estimate) |
| Dichte | 1.5467 (rough estimate) |
| Brechungsindex | 1.7770 (estimate) |
| Lagerbedingungen | -20°C Freezer |
| Löslichkeit | DMSO: SolubleMethanol: Soluble0.5g/L(25 ºC) |
| Aggregatzustand | A solid |
| pKa (Säurekonstante) | 4.11±0.10(Predicted) |
| Stabilität | Hygroscopic |
| LogP (Verteilungskoeffizient) | 1.970 (est) |
Anwendungen & Verwendung
Beschreibung
Digallic acid is a natural polyphenolic that can be produced by hydrolysis of gallotannins. Like other polyphenolic compounds, digallic acid has antioxidant activity that can be cytoprotective. Digallic acid inhibits reverse transcriptases from human immunodeficiency virus (Ki = 0.58 μM) and murine leukemia virus. It also inhibits calcium-activated chloride channels, blocking the initial agonist-stimulated chloride current.