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Iridin

CAT: 0127-BUP14275-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP14275-02Size:25 mg
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CAS Number
491-74-7
Synonyms
Lridin
Purity
=98%
Smiles
COc1cc(cc(O)c1OC)-c1coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c(O)c2c1=O

Chemical Information

Iridin

Iridin is a glycosyloxyisoflavone that is irigenin substituted by a beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It has a role as a plant metabolite. It is a member of 4'-methoxyisoflavones, a 7-hydroxyisoflavones 7-O-beta-D-glucoside, a hydroxyisoflavone and a monosaccharide derivative. It is functionally related to an irigenin.

CAS Number491-74-7
PubChem CID5281777
IUPAC Name5-hydroxy-3-(3-hydroxy-4,5-dimethoxyphenyl)-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Molecular FormulaC24H26O13
Molecular Weight522.5
XLogP0.8
Topological Polar Surface Area194
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count13
Rotatable Bond Count7
Heavy Atom Count37
Formal Charge0
Complexity822
SMILES
COC1=CC(=CC(=C1OC)O)C2=COC3=CC(=C(C(=C3C2=O)O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
InChI
InChI=1S/C24H26O13/c1-32-13-5-9(4-11(26)22(13)33-2)10-8-35-12-6-14(23(34-3)19(29)16(12)17(10)27)36-24-21(31)20(30)18(28)15(7-25)37-24/h4-6,8,15,18,20-21,24-26,28-31H,7H2,1-3H3/t15-,18-,20+,21-,24-/m1/s1
InChIKey
LNQCUTNLHUQZLR-OZJWLQQPSA-N
Chemical Structure
2D Structure
2D structure of Iridin
CAS: 491-74-7
CID: 5281777
Formula: C24H26O13
MW: 522.5
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight522.5
XLogP30.8
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count13
Rotatable Bond Count7
Exact Mass522.13734088
Monoisotopic Mass522.13734088
Topological Polar Surface Area194 Ų
Heavy Atom Count37
Formal Charge0
Complexity822
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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