ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2229006
CHEMBL2229006
Compound Name CALLICARPENAL
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C16H26O

Additional synonyms for CHEMBL2229006 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[C@@H]1CC[C@]2(C)[C@H](CCC=C2C)[C@@]1(C)CC=O
Standard InChI InChI=1S/C16H26O/c1-12-6-5-7-14-15(12,3)9-8-13(2)16(14,4)10- ...
Download InChI
Standard InChI Key MPWIIQYWQOBNKS-UGUYLWEFSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2229006

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
234.4 234.1984 4.37 2 17.07 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
1 0 0 1 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 5.38 5.38 0 17 0.51

Structural Alerts

There are 7 structural alerts for CHEMBL2229006. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:MPWIIQYWQOBNKS-UGUYLWEFSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2229006



EPA CompTox Dashboard DTXSID00455470
IBM Patent System D67C2714B755B6C15D2CBE93CAD2B3F4
Nikkaji J2.215.682I
PubChem 11107286
PubChem: Thomson Pharma 16180666
SureChEMBL SCHEMBL3677724
ZINC ZINC000038254864

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