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 Number	11027-63-7
PubChem CID	442416
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 Formula	C22H26O11
Molecular Weight	466.4
XLogP	-1.1
Topological Polar Surface Area	175
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	7
Heavy Atom Count	33
Formal Charge	0
Complexity	747

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

CAS: 11027-63-7

CID: 442416

Formula: C22H26O11

MW: 466.4

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	466.4
XLogP3	-1.1
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	7
Exact Mass	466.14751164
Monoisotopic Mass	466.14751164
Topological Polar Surface Area	175 Å²
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

Alternative Products

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

Agnuside

Chemical Information

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