PUERARIN

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Synonyms
Status
Molecule Category Free-form
UNII Z9W8997416

Structure

InChI Key HKEAFJYKMMKDOR-VPRICQMDSA-N
Smiles O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12
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

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H20O9
Molecular Weight 416.38
AlogP 0.39
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 3.0
Polar Surface Area 160.82
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 30.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- - - - 52
Enzyme Lyase
- - - 452.6-515 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 452.6-515 5.26-78.28

Cross References

Resources Reference
ChEBI 8633
ChEMBL CHEMBL486386
DrugBank DB12290
FDA SRS Z9W8997416
Human Metabolome Database HMDB0240265
KEGG C10524
PubChem 5281807
SureChEMBL SCHEMBL8581666
ZINC ZINC000004098745
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