ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL495665
CHEMBL495665
Compound Name CHAMAZULENE
ChEMBL Synonyms Chamazulene
Max Phase 0
Trade Names
Molecular Formula C14H16

Additional synonyms for CHEMBL495665 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCc1ccc(C)c2ccc(C)c2c1
Standard InChI InChI=1S/C14H16/c1-4-12-7-5-10(2)13-8-6-11(3)14(13)9-12/h5-9 ...
Download InChI
Standard InChI Key GXGJIOMUZAGVEH-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL495665

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
184.3 184.1252 3.97 1 0 -


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 5.28 5.28 0 14 0.63

Structural Alerts

There are 1 structural alerts for CHEMBL495665. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:GXGJIOMUZAGVEH-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL495665



ACToR 529-05-5
ChEBI 3573
eMolecules 31265310
EPA CompTox Dashboard DTXSID70200939
FDA SRS Z439UH6E5F
Human Metabolome Database HMDB0036470
IBM Patent System F3FF017715C2A753DD00C7F44ABC7D5A
KEGG Ligand C09633
LipidMaps LMPR0103410002
Nikkaji J9.436F
NMRShiftDB 20213347
PubChem 10719
PubChem: Thomson Pharma 15042161
SureChEMBL SCHEMBL180449
ZINC ZINC000000968466

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