2450-53-5
Product Name:
Isochlorogenic acid A
Formula:
C25H24O12
Synonyms:
3,5-Di-caffeoylquinic acid
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COMPUTED DESCRIPTORS
| Molecular Weight | 516.4 g/mol |
|---|---|
| XLogP3 | 1.5 |
| Hydrogen Bond Donor Count | 7 |
| Hydrogen Bond Acceptor Count | 12 |
| Rotatable Bond Count | 9 |
| Exact Mass | 516.12677620 g/mol |
| Monoisotopic Mass | 516.12677620 g/mol |
| Topological Polar Surface Area | 211 Ų |
| Heavy Atom Count | 37 |
| Formal Charge | 0 |
| Complexity | 825 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 2 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 2 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Compound Is Canonicalized | Yes |
PRODUCT INTRODUCTION
description
3,5-di-O-caffeoyl quinic acid is a carboxylic ester that is the diester obtained by the condensation of the hydroxy groups at positions 3 and 5 of (-)-quinic acid with the carboxy group of trans-caffeic acid. Isolated from Brazilian propolis and Suaeda glauca, it exhibits hepatoprotective and cytotoxic activities. It has a role as a metabolite, a hepatoprotective agent and an antineoplastic agent. It is a cyclitol carboxylic acid and a carboxylic ester. It is functionally related to a (-)-quinic acid and a trans-caffeic acid.