Puerarin
7-hydroxy-3-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
Molecular Identity
Puerarin
7-hydroxy-3-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
PubChem CID: 5281807
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-).
2D Structure
Properties
C21H20O9
Molecular Formula
416.40
Molecular Weight
g/mol
416.1107
Exact Mass
Da
0
XLogP
Drug-like (Lipinski: < 5)
157
TPSA
May have limited oral absorption
6
H-Bond Donors
9
H-Bond Acceptors
659
Complexity
SMILES
Canonical SMILES
SMILES: C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3C4C(C(C(C(O4)CO)O)O)O)O)OIsomeric SMILES
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)OSynonyms(20)
Puerarin3681-99-0KakoneinDaidzein-8-C-glucosideDaidzein 8-c-glucosidePuerarin 80 mmCHEBI:8633NPI 031GDTXSID30958020Z9W89974167-hydroxy-3-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-oneNSC-3807114H-1-Benzopyran-4-one, 8-beta-D-glucopyranosyl-7-hydroxy-3-(4-hydroxyphenyl)-7-hydroxy-3-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]chromen-4-one7-hydroxy-3-(4-hydroxyphenyl)-8-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)chromen-4-one
Data from PubChem (NCBI)
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