Structure Database (LMSD)

Common Name
Puerarin
Systematic Name
8-β-D-glucopyranosyl-7-hydroxy-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
Synonyms
  • Kakonein
LM ID
LMPK12050005
Formula
C21H20O9
Exact Mass
Calculate m/z
416.110735
Status
Active
Show lipids differing only in stereochemistry/bond geometry
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Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Isoflavonoids [PK1205]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Pueraria (#3892)
Magnoliopsida (#3398)
Puerarin, an isoflavonoid derived from Radix puerariae, potentiates endothelium-independent relaxation via the cyclic AMP pathway in porcine coronary artery.,
Eur J Pharmacol, 2006
Pubmed ID: 17027964

String Representations

InChiKey (Click to copy)
HKEAFJYKMMKDOR-VPRICQMDSA-N
InChi (Click to copy)
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
SMILES (Click to copy)
C1(O)=C([C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C2OC=C(C3C=CC(O)=CC=3)C(=O)C=2C=C1

Other Databases

Wikipedia
Puerarin
KEGG ID
C10524
CHEBI ID
8633
METABOLOMICS ID
FLIA1ACS0001
PubChem CID
5281807
PDB ID
A1H6W

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 4
Aromatic Rings 3
Rotatable Bonds 3
Van der Waals Molecular Volume 347.71
Topological Polar Surface Area 162.89
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 9
logP 2.72
Molar Refractivity 106.62

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Created at
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Updated at
4th Jun 2021