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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL487213
CHEMBL487213
Compound Name CIRSILENEOL
ChEMBL Synonyms Cirsileneol
Max Phase 0
Trade Names
Molecular Formula C18H16O7

Additional synonyms for CHEMBL487213 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc(ccc1O)C2=CC(=O)c3c(O)c(OC)c(OC)cc3O2
Standard InChI InChI=1S/C18H16O7/c1-22-13-6-9(4-5-10(13)19)12-7-11(20)16-14 ...
Download InChI
Standard InChI Key VKOSQMWSWLZQPA-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL487213

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
344.3 344.0896 2.9 4 98.36 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 2 0 7 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
6.31 - 2.85 1.72 3 25 0.75

Structural Alerts

There are 4 structural alerts for CHEMBL487213. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:VKOSQMWSWLZQPA-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL487213



ACToR 41365-32-6
BindingDB 50412272
ChEBI 3718
eMolecules 36095417
EPA CompTox Dashboard DTXSID20194314
FDA SRS 08DZZ529FE
IBM Patent System 42B3EA6961535385229C5562A6C46B72
KEGG Ligand C10032
LipidMaps LMPK12111249
Metabolights MTBLC3718
MolPort MolPort-001-740-873
Nikkaji J372.166C
PubChem 162464
PubChem: Thomson Pharma 15422446
SureChEMBL SCHEMBL2045672
ZINC ZINC000000338331

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