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631-01-6

631-01-6 structural image
Product Name: Quillaic acid
Formula: C30H46O5
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COMPUTED DESCRIPTORS

Molecular Weight 486.7 g/mol
XLogP3 6.1
Hydrogen Bond Donor Count 3
Hydrogen Bond Acceptor Count 5
Rotatable Bond Count 2
Exact Mass 486.33452456 g/mol
Monoisotopic Mass 486.33452456 g/mol
Topological Polar Surface Area 94.8 Ų
Heavy Atom Count 35
Formal Charge 0
Complexity 970
Isotope Atom Count 0
Defined Atom Stereocenter Count 10
Undefined Atom Stereocenter Count 0
Defined Bond Stereocenter Count 0
Undefined Bond Stereocenter Count 0
Covalently-Bonded Unit Count 1
Compound Is Canonicalized Yes

PRODUCT INTRODUCTION

description

Quillaic acid is a pentacyclic triterpenoid that is olean-12-ene substituted by hydroxy groups at positions 3 and 16, an oxo group at position 23 and a carboxy group at position 28 (the 3beta,16alpha stereoisomer). It has a role as an anti-inflammatory agent and a metabolite. It is a pentacyclic triterpenoid, a hydroxy monocarboxylic acid and an aldehyde. It is a conjugate acid of a quillate. It derives from a hydride of an oleanane.