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Agnuside

CAT: 0127-BUP02902-05Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP02902-05Size:50 mg
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CAS Number
11027-63-7
Synonyms
Chasteberry oil
Purity
=98%
Smiles
OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@H]3[C@H](O)C=C(COC(=O)c4ccc(O)cc4)[C@@H]23)[C@H](O)[C@@H](O)[C@@H]1O

Chemical Information

Agnuside

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 cyclooxygenase 2 inhibitor, an anti-inflammatory agent, a pro-angiogenic agent and a plant metabolite. It is a beta-D-glucoside, a member of phenols, a benzoate ester, a cyclopentapyran, an iridoid monoterpenoid, a terpene glycoside and a monosaccharide derivative. It is functionally related to an aucubin.

CAS Number11027-63-7
PubChem CID442416
IUPAC Name[(1S,4aR,5S,7aS)-5-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl 4-hydroxybenzoate
Molecular FormulaC22H26O11
Molecular Weight466.4
XLogP-1.1
Topological Polar Surface Area175
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count11
Rotatable Bond Count7
Heavy Atom Count33
Formal Charge0
Complexity747
SMILES
C1=CO[C@H]([C@H]2[C@@H]1[C@@H](C=C2COC(=O)C3=CC=C(C=C3)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
InChI
InChI=1S/C22H26O11/c23-8-15-17(26)18(27)19(28)22(32-15)33-21-16-11(7-14(25)13(16)5-6-30-21)9-31-20(29)10-1-3-12(24)4-2-10/h1-7,13-19,21-28H,8-9H2/t13-,14+,15+,16+,17+,18-,19+,21-,22-/m0/s1
InChIKey
GLACGTLACKLUJX-QNAXTHAFSA-N
Chemical Structure
2D Structure
2D structure of Agnuside
CAS: 11027-63-7
CID: 442416
Formula: C22H26O11
MW: 466.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight466.4
XLogP3-1.1
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count11
Rotatable Bond Count7
Exact Mass466.14751164
Monoisotopic Mass466.14751164
Topological Polar Surface Area175 Ų
Heavy Atom Count33
Formal Charge0
Complexity747
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
BA3393-10Agnuside
A12015-20Agnuside 20mg
A12015-10Agnuside 10mg
A12015-1Agnuside 1mg
HY-N2518R-01Agnuside (Standard)
A12015-100Agnuside 100mg
A12015-50Agnuside 50mg
A12015-25Agnuside 25mg

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