ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1494598
CHEMBL1494598
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C20H26O3

Additional synonyms for CHEMBL1494598 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[C@@]12C=Cc3occc3[C@H]1CC[C@@]45C[C@@H](CC[C@@H]24)[C@@](O) ...
Download SMILES
Standard InChI InChI=1S/C20H26O3/c1-18-7-5-16-14(6-9-23-16)15(18)4-8-19-10- ...
Download InChI
Standard InChI Key JEKMKNDURXDJAD-HWUKTEKMSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1494598

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
314.4 314.1882 3.72 1 53.6 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 2 0 3 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 4.92 4.92 1 23 0.83

Structural Alerts

There are no structural alerts for CHEMBL1494598

Compound Cross References

ChemSpider ChemSpider:JEKMKNDURXDJAD-HWUKTEKMSA-N
PubChem SID: 26756974

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1494598



ACToR 6894-43-5
Brenda 118987
ChemicalBook CB6117982
IBM Patent System 4342B3811C4595D6BACB04FA247C7AA0
Nikkaji J15.677I
PubChem 114778
SureChEMBL SCHEMBL237066
ZINC ZINC000006032238

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