COMPUTED DESCRIPTORS
| Molecular Weight | 354.31 g/mol |
|---|---|
| XLogP3 | -0.4 |
| Hydrogen Bond Donor Count | 6 |
| Hydrogen Bond Acceptor Count | 9 |
| Rotatable Bond Count | 5 |
| Exact Mass | 354.09508215 g/mol |
| Monoisotopic Mass | 354.09508215 g/mol |
| Topological Polar Surface Area | 165 Ų |
| Heavy Atom Count | 25 |
| Formal Charge | 0 |
| Complexity | 520 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 2 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Compound Is Canonicalized | Yes |
PRODUCT INTRODUCTION
description
1-O-caffeoylquinic acid is an alkyl caffeate ester obtained by the formal condensation of the carboxy group of trans-caffeic acid with the 1-hydroxy group of (-)-quinic acid. It has a role as a Camellia sinensis metabolite, a NF-kappaB inhibitor, an antineoplastic agent and an antioxidant. It is a quinic acid and an alkyl caffeate ester. It is functionally related to a trans-caffeic acid. It derives from a hydride of a (-)-quinic acid.