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Puerarin

CAT: 0926-MP08125-02Size: 50 gDry Ice: NoHazardous: No
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CAT#:0926-MP08125-02Size:50 g
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CAS Number
3681-99-0
Synonyms
8-β-D-Glucopyranosyl-7-hydroxy-3- (4-hydroxyphenyl) -4H-1-benzopyran-4-one
MDL Number
MFCD00063399
Smiles
C1=CC (=CC=C1C2=COC3=C (C2=O) C=CC (=C3[C@H]4[C@@H] ([C@H] ([C@@H] ([C@H] (O4) CO) O) O) O) O) O
Molecular Formula
C21H20O9
Molecular Weight
416.38 g/mol
Controlled
No

Chemical Information

Puerarin

Puerarin is a hydroxyisoflavone that is isoflavone substituted by hydroxy groups at positions 7 and 4' and a beta-D-glucopyranosyl residue at position 8 via a C-glycosidic linkage. It has a role as an autophagy inducer, a ferroptosis inhibitor, an antioxidant, an antipyretic, an anti-inflammatory agent, a plant metabolite and a cardioprotective agent. It is a C-glycosyl compound and a hydroxyisoflavone. It is functionally related to an isoflavone. It is a conjugate acid of a puerarin(1-).

CAS Number3681-99-0
PubChem CID5281807
IUPAC Name7-hydroxy-3-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
Molecular FormulaC21H20O9
Molecular Weight416.4
XLogP0
Topological Polar Surface Area157
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count9
Rotatable Bond Count3
Heavy Atom Count30
Formal Charge0
Complexity659
SMILES
C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O
InChI
InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2/t14-,17-,18+,19-,21+/m1/s1
InChIKey
HKEAFJYKMMKDOR-VPRICQMDSA-N
Chemical Structure
2D Structure
2D structure of Puerarin
CAS: 3681-99-0
CID: 5281807
Formula: C21H20O9
MW: 416.4
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight416.4
XLogP30
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count9
Rotatable Bond Count3
Exact Mass416.11073221
Monoisotopic Mass416.11073221
Topological Polar Surface Area157 Ų
Heavy Atom Count30
Formal Charge0
Complexity659
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

Alternative Products

CatalogName
TB0181-1000Puerarin

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