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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL497439
CHEMBL497439
Compound Name
ChEMBL Synonyms 5Beta,6Beta-Epoxycholesterol
Max Phase 0
Trade Names
Molecular Formula C27H46O2

Additional synonyms for CHEMBL497439 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H]4O[C@]45C[C@@H]( ...
Download SMILES
Standard InChI InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24-27( ...
Download InChI
Standard InChI Key PRYIJAGAEJZDBO-DTLXENBRSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL497439

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
402.7 402.3498 6.6 5 32.76 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 1 1 2 1 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 8.03 8.03 0 29 0.53

Structural Alerts

There are 8 structural alerts for CHEMBL497439. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:PRYIJAGAEJZDBO-DTLXENBRSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL497439



Brenda 13798 136547 202852
ChEBI 28164
FDA SRS PFD65A4X36
KEGG Ligand C05418
LipidMaps LMST01010010
MolPort MolPort-046-426-791
Nikkaji J362.555I
NMRShiftDB 20174744
PubChem 108109
PubChem: Thomson Pharma 15990752
Rhea 28164
SureChEMBL SCHEMBL288394
ZINC ZINC000004096709

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