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Prunetin

CAT: 0127-OR1027326-02Size: 250 mgDry Ice: NoHazardous: No
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CAT#:0127-OR1027326-02Size:250 mg
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CAS Number
552-59-0
Synonyms
5-hydroxy-3- (4-hydroxyphenyl) -7-methoxychromen-4-one
Purity
95%
Smiles
COC1=CC(=C2C(=C1)OC=C(C2=O)C3=CC=C(C=C3)O)O

Chemical Information

Prunetin

Prunetin is a hydroxyisoflavone that is genistein in which the hydroxy group at position 7 is replaced by a methoxy group. It has a role as a metabolite, an EC 1.2.1.3 [aldehyde dehydrogenase (NAD(+))] inhibitor, an EC 1.3.1.22 [3-oxo-5alpha-steroid 4-dehydrogenase (NADP(+))] inhibitor and an anti-inflammatory agent. It is a member of 7-methoxyisoflavones and a hydroxyisoflavone. It is functionally related to a genistein. It is a conjugate acid of a prunetin-5-olate.

CAS Number552-59-0
PubChem CID5281804
IUPAC Name5-hydroxy-3-(4-hydroxyphenyl)-7-methoxychromen-4-one
Molecular FormulaC16H12O5
Molecular Weight284.26
XLogP3
Topological Polar Surface Area76
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Heavy Atom Count21
Formal Charge0
Complexity424
SMILES
COC1=CC(=C2C(=C1)OC=C(C2=O)C3=CC=C(C=C3)O)O
InChI
InChI=1S/C16H12O5/c1-20-11-6-13(18)15-14(7-11)21-8-12(16(15)19)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3
InChIKey
KQMVAGISDHMXJJ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Prunetin
CAS: 552-59-0
CID: 5281804
Formula: C16H12O5
MW: 284.26
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight284.26
XLogP33
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass284.06847348
Monoisotopic Mass284.06847348
Topological Polar Surface Area76 Ų
Heavy Atom Count21
Formal Charge0
Complexity424
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

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CatalogName
MBS3608790-01Prunetin
HY-N2597RPrunetin (Standard)
CS-T-103501Prunetin-D3
FP157209-01Prunetin-4'-glucoside
GTR19260064-01PRUNETIN-4-GLUCOSIDE
HY-N7683Prunetin 5-O-β-D-glucopyranoside
MBS5801168Prunetin 5-O-beta-D-glucopyranoside

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