puerarin   Click here for help

GtoPdb Ligand ID: 12553

Synonyms: Daidzein-8-C-glucoside | Kakonein
PDB Ligand
Compound class: Natural product
Comment: Puerarin is a plant-derived hydroxyisoflavone compound.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 9
Hydrogen bond donors 6
Rotatable bonds 3
Topological polar surface area 156.91
Molecular weight 416.38
XLogP -0.72
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES C1=CC(=CC=C1C2=COC3=C(C(=CC=C3C2=O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@@H](CO)O4)O)O)O)O
Isomeric 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
InChI Key HKEAFJYKMMKDOR-VPRICQMDSA-N
Classification Click here for help
Compound class Natural product
IUPAC Name Click here for help
7-hydroxy-3-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
Synonyms Click here for help
Daidzein-8-C-glucoside | Kakonein
Database Links Click here for help
BindingDB Ligand 50129558
ChEBI CHEBI:8633
ChEMBL Ligand CHEMBL486386
DrugBank Ligand DB12290
GtoPdb PubChem SID 479821343
LIPID MAPS LMPK12050005
PubChem CID 5281807
RCSB PDB Ligand A1H6W
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