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89919-62-0

89919-62-0 structural image
Product Name: (E,E)-3,5-Di-O-caffeoylquinic acid
Formula: C25H24O12
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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.