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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1079227
CHEMBL1079227
Compound Name PAEONOL
ChEMBL Synonyms Paeonol
Max Phase 0
Trade Names
Molecular Formula C9H10O3

Additional synonyms for CHEMBL1079227 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc(C(=O)C)c(O)c1
Standard InChI InChI=1S/C9H10O3/c1-6(10)8-4-3-7(12-2)5-9(8)11/h3-5,11H,1-2H ...
Download InChI
Standard InChI Key UILPJVPSNHJFIK-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1079227

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
166.2 166.063 1.6 2 46.53 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 3 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.79 - 2.31 2.31 1 12 0.68

Structural Alerts

There are 1 structural alerts for CHEMBL1079227. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:UILPJVPSNHJFIK-UHFFFAOYSA-N
PubChem SID: 174006848 SID: 26749994

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1079227



ACToR 552-41-0
BindingDB 50310718
Brenda 37682
ChEBI 69581
ChemicalBook CB7745872
eMolecules 539102
EPA CompTox Dashboard DTXSID1022059
FDA SRS 3R834EPI82
IBM Patent System C0AD98E6CE5BC81C7EAA292915E060A5
KEGG Ligand C10712
LINCS LSM-24937
Mcule MCULE-2846207321
Metabolights MTBLC69581
MolPort MolPort-001-537-637
Nikkaji J4.483K
NMRShiftDB 20033047
PubChem 11092
PubChem: Drugs of the Future 12013778
PubChem: Thomson Pharma 15120380
Selleck Paeonol(Peonol)
SureChEMBL SCHEMBL1449478
ZINC ZINC000000001906

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