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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL468803
CHEMBL468803
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C22H32O4

Additional synonyms for CHEMBL468803 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(=O)OC[C@@]1(C)CCC[C@@]2(CO)[C@H]1CC[C@]3(C)[C@@H]2CCc4coc ...
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Standard InChI InChI=1S/C22H32O4/c1-15(24)26-14-20(2)8-4-9-22(13-23)18(20)7 ...
Download InChI
Standard InChI Key ZUNPKKNJINJWLQ-BIRZXAFVSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL468803

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
360.5 360.2301 4.24 3 59.67 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 0 4 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 5.4 5.4 1 26 0.82

Structural Alerts

There are 2 structural alerts for CHEMBL468803. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ZUNPKKNJINJWLQ-BIRZXAFVSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL468803



BindingDB 50261332
Nikkaji J2.604.780C
PubChem 24878742
PubChem: Thomson Pharma 50134162
ZINC ZINC000040896935

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