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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL69863
CHEMBL69863
Compound Name PICEATANNOL
ChEMBL Synonyms NSC-365798
Max Phase 0
Trade Names
Molecular Formula C14H12O4

Additional synonyms for CHEMBL69863 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Oc1cc(O)cc(\C=C\c2ccc(O)c(O)c2)c1
Standard InChI InChI=1S/C14H12O4/c15-11-5-10(6-12(16)8-11)2-1-9-3-4-13(17)1 ...
Download InChI
Standard InChI Key CDRPUGZCRXZLFL-OWOJBTEDSA-N

Sources

  • AstraZeneca Deposited Data
  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL69863

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
244.3 244.0736 2.68 2 80.92 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 4 0 4 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.17 - 2.68 2.67 2 18 0.48

Structural Alerts

There are 5 structural alerts for CHEMBL69863. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:CDRPUGZCRXZLFL-OWOJBTEDSA-N
PubChem SID: 26753619 SID: 26753620 SID: 29215167 SID: 466622 SID: 50106772 SID: 50106773 SID: 50106774 SID: 56463614 SID: 90341169

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL69863



ACToR 4339-71-3 10083-24-6
BindingDB 50045936
Brenda 190366 91270 163518 15022 6176
ChEBI 28814
ChemicalBook CB8377487
DrugBank DB08399
eMolecules 593143
EPA CompTox Dashboard DTXSID6040587
FDA SRS 6KS3LS0D4F
Human Metabolome Database HMDB0004215
KEGG Ligand C05901
LINCS LSM-42918
LipidMaps LMPK13090006
Metabolights MTBLC28814
MolPort MolPort-001-740-425
Nikkaji J61.264B J393.773I
NMRShiftDB 20246875
PDBe PIT
PubChem 667639
PubChem: Drugs of the Future 12014609
PubChem: Thomson Pharma 15196529
Selleck piceatannol
SureChEMBL SCHEMBL43541
ZINC ZINC000000014036

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