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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL72637
CHEMBL72637
Compound Name CIRSILIOL
ChEMBL Synonyms Cirsiliol
Max Phase 0
Trade Names
Molecular Formula C17H14O7

Additional synonyms for CHEMBL72637 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc2OC(=CC(=O)c2c(O)c1OC)c3ccc(O)c(O)c3
Standard InChI InChI=1S/C17H14O7/c1-22-14-7-13-15(16(21)17(14)23-2)11(20)6- ...
Download InChI
Standard InChI Key IMEYGBIXGJLUIS-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL72637

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
330.3 330.074 2.59 3 109.36 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 3 0 7 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
6.31 - 3.31 2.19 3 24 0.63

Structural Alerts

There are 6 structural alerts for CHEMBL72637. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:IMEYGBIXGJLUIS-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL72637



ACToR 34334-69-5
BindingDB 50025321
Brenda 29860
ChEBI 3719
eMolecules 4368482
EPA CompTox Dashboard DTXSID60187907
IBM Patent System 4407E268085F3D0BF0AFA0A2CFA4C507
KEGG Ligand C10033
LipidMaps LMPK12111227
Mcule MCULE-9854332110
Metabolights MTBLC3719
MolPort MolPort-009-754-980
Nikkaji J94.517J
PubChem 160237
PubChem: Thomson Pharma 14899773
SureChEMBL SCHEMBL1614677
ZINC ZINC000004098510

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