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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL486386
CHEMBL486386
Compound Name PUERARIN
ChEMBL Synonyms Puerarin
Max Phase 0
Trade Names
Molecular Formula C21H20O9

Additional synonyms for CHEMBL486386 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2c(O)ccc3C(=O)C(=C ...
Download SMILES
Standard InChI InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13( ...
Download InChI
Standard InChI Key HKEAFJYKMMKDOR-VPRICQMDSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL486386

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
416.4 416.1107 -0.01 3 156.91 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
9 6 1 9 6 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
6.46 - .41 -.54 2 30 0.41

Structural Alerts

There are 2 structural alerts for CHEMBL486386. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:HKEAFJYKMMKDOR-VPRICQMDSA-N
PubChem SID: 85148721
Wikipedia Puerarin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL486386



Brenda 21884
ChEBI 8633
DrugBank DB12290
eMolecules 531159
FDA SRS Z9W8997416
IBM Patent System 6E30553FCA3BCA3AC7A4C2685651829C
KEGG Ligand C10524
Metabolights MTBLC8633
MolPort MolPort-003-939-176
Nikkaji J16.365A
NMRShiftDB 20218081
PubChem 5281807
PubChem: Drugs of the Future 12015641
PubChem: Thomson Pharma 16307054
SureChEMBL SCHEMBL8581666
ZINC ZINC000004098745

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/HKEAFJYKMMKDOR-VPRICQMDSA-N spacer
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