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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL491174
CHEMBL491174
Compound Name PRUNETIN
ChEMBL Synonyms Prunetin
Max Phase 0
Trade Names
Molecular Formula C16H12O5

Additional synonyms for CHEMBL491174 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc(O)c2C(=O)C(=COc2c1)c3ccc(O)cc3
Standard InChI InChI=1S/C16H12O5/c1-20-11-6-13(18)15-14(7-11)21-8-12(16(15) ...
Download InChI
Standard InChI Key KQMVAGISDHMXJJ-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL491174

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
284.3 284.0685 2.37 2 75.99 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 2 0 5 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
6.35 - 4.04 2.97 2 21 0.89

Structural Alerts

There are 3 structural alerts for CHEMBL491174. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:KQMVAGISDHMXJJ-UHFFFAOYSA-N
Wikipedia Prunetin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL491174



ACToR 552-59-0
BindingDB 50359990
Brenda 16807 164048
ChEBI 8600
eMolecules 531157
EPA CompTox Dashboard DTXSID3022530
FDA SRS 1TG4H5H11J
Guide to Pharmacology 6919
Human Metabolome Database HMDB0034127
IBM Patent System 40E7FD69F2A3BB4BF044A013B9AB32CC
KEGG Ligand C10521
LINCS LSM-3283
LipidMaps LMPK12050353
Metabolights MTBLC8600
MolPort MolPort-003-939-175
Nikkaji J61.257J
PubChem 5281804
PubChem: Thomson Pharma 14799800
SureChEMBL SCHEMBL73420
ZINC ZINC000018847044

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