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Irigenin

CAT: 0926-FI12116-04Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-FI12116-04Size:10 mg
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CAS Number
548-76-5
Synonyms
5,7-Di-3- (3-hydroxy-4,5-dimethoxyphenyl) -6-methoxychromen-4-one
MDL Number
MFCD00597047
Smiles
COC1=CC (=CC (=C1OC) O) C2=COC3=C (C2=O) C (=C (C (=C3) O) OC) O
Molecular Formula
C18H16O8
Molecular Weight
360.31 g/mol
Controlled
No

Chemical Information

Irigenin

Irigenin is a hydroxyisoflavone that is isoflavone substituted by hydroxy groups at positions 5, 7 and 3' and methoxy groups at positions 6, 4' and 5' respectively. It has a role as a plant metabolite. It is a member of 4'-methoxyisoflavones and a hydroxyisoflavone. It is functionally related to an isoflavone.

CAS Number548-76-5
PubChem CID5464170
IUPAC Name5,7-dihydroxy-3-(3-hydroxy-4,5-dimethoxyphenyl)-6-methoxychromen-4-one
Molecular FormulaC18H16O8
Molecular Weight360.3
XLogP2.6
Topological Polar Surface Area115
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Heavy Atom Count26
Formal Charge0
Complexity549
SMILES
COC1=CC(=CC(=C1OC)O)C2=COC3=C(C2=O)C(=C(C(=C3)O)OC)O
InChI
InChI=1S/C18H16O8/c1-23-13-5-8(4-10(19)17(13)24-2)9-7-26-12-6-11(20)18(25-3)16(22)14(12)15(9)21/h4-7,19-20,22H,1-3H3
InChIKey
TUGWPJJTQNLKCL-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Irigenin
CAS: 548-76-5
CID: 5464170
Formula: C18H16O8
MW: 360.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight360.3
XLogP32.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Exact Mass360.08451746
Monoisotopic Mass360.08451746
Topological Polar Surface Area115 Ų
Heavy Atom Count26
Formal Charge0
Complexity549
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
GTR19159045-01Irigenin
HY-N2587R-01Irigenin (Standard)
TN7480-01Irigenin 3'-O-glucoside
300464Irigenin discontinued. See 280341
GTR19319139-01Irigenin 3-O-glucoside

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