PUERARIN

Search structure
Synonyms:
Status: Phase 2
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: Z9W8997416

Structure
InChI Key HKEAFJYKMMKDOR-VPRICQMDSA-N
Smile 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
- - - 453 -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Cardiovascular Diseases 2 D002318 ClinicalTrials
Arthritis, Rheumatoid 2 D001172 ClinicalTrials
Alcoholism 2 D000437 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
CAS NUMBER 3681-99-0
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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