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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL465155
CHEMBL465155
Compound Name PATULETIN
ChEMBL Synonyms 6-Methoxyquercetin | Patuletin
Max Phase 0
Trade Names
Molecular Formula C16H12O8

Additional synonyms for CHEMBL465155 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1c(O)cc2OC(=C(O)C(=O)c2c1O)c3ccc(O)c(O)c3
Standard InChI InChI=1S/C16H12O8/c1-23-16-9(19)5-10-11(13(16)21)12(20)14(22 ...
Download InChI
Standard InChI Key JMIFIYIEXODVTO-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL465155

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
332.3 332.0532 1.61 2 136.68 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 5 0 8 5 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
6.29 - 1.9 .52 2 24 0.52

Structural Alerts

There are 7 structural alerts for CHEMBL465155. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:JMIFIYIEXODVTO-UHFFFAOYSA-N
Wikipedia Patuletin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL465155



ACToR 519-96-0
BindingDB 84976
Brenda 94659
ChEBI 75164
EPA CompTox Dashboard DTXSID20199864
FDA SRS 9BNM33N01N
Human Metabolome Database HMDB0030802
IBM Patent System 1C1A6AEE4FE8C874761ABD91E4F19EC5
KEGG Ligand C10118
LipidMaps LMPK12112986
Metabolights MTBLC75164
Nikkaji J11.683A
PubChem 5281678
PubChem: Thomson Pharma 14976239
SureChEMBL SCHEMBL1144553

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