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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
ChEBI 8600
eMolecules 531157
EPA CompTox Dashboard DTXSID3022530
FDA SRS 1TG4H5H11J
Guide to Pharmacology 6919
Human Metabolome Database HMDB34127
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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