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.