11027-63-7
Product Name:
Agnuside
Formula:
C22H26O11
Synonyms:
(1S,4aR,5S,7aS)-1,4a,5,7a-Tetrahydro-5-hydroxy-7-[[(4-hydroxybenzoyl)oxy]methyl]cyclopenta[c]pyran-1-yl β-D -glucopyranoside;Buddlejoside A
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SAFETY INFORMATION
Signal word | Warning |
---|---|
Pictogram(s) |
Exclamation Mark Irritant GHS07 |
GHS Hazard Statements |
H302:Acute toxicity,oral |
COMPUTED DESCRIPTORS
Molecular Weight | 466.4 g/mol |
---|---|
XLogP3 | -1.1 |
Hydrogen Bond Donor Count | 6 |
Hydrogen Bond Acceptor Count | 11 |
Rotatable Bond Count | 7 |
Exact Mass | 466.14751164 g/mol |
Monoisotopic Mass | 466.14751164 g/mol |
Topological Polar Surface Area | 175 Ų |
Heavy Atom Count | 33 |
Formal Charge | 0 |
Complexity | 747 |
Isotope Atom Count | 0 |
Defined Atom Stereocenter Count | 9 |
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
Agnuside is a benzoate ester resulting from the formal condensation of the carboxy group of 4-hydroxybenzoic acid with the primary hydroxy group of aucubin. It is an iridoid glycoside found in several Vitex plants including Vitex agnus-castus. It has a role as a plant metabolite, an anti-inflammatory agent, a pro-angiogenic agent and a cyclooxygenase 2 inhibitor. It is a terpene glycoside, an iridoid monoterpenoid, a benzoate ester, a member of phenols, a beta-D-glucoside, a cyclopentapyran and a monosaccharide derivative. It is functionally related to an aucubin.