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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL207413
CHEMBL207413
Compound Name ACETOXOLONE
ChEMBL Synonyms Acetoxolone
Max Phase 0
Trade Names
Molecular Formula C32H48O5

Additional synonyms for CHEMBL207413 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C(=O)C=C4[C@ ...
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Standard InChI InChI=1S/C32H48O5/c1-19(33)37-24-10-11-30(6)23(27(24,2)3)9-1 ...
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Standard InChI Key FTQDJVZNPJRVPG-XWEVEMRCSA-N

Structural Alerts

There are 3 structural alerts for CHEMBL207413. To view alerts please click here.

Alternate Forms of Compound in ChEMBL


CHEMBL207413

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
512.7 512.3502 6.04 3 80.67 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 2 5 1 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.71 - 6.46 3.81 0 37 0.47

Compound Cross References

ChemSpider ChemSpider:FTQDJVZNPJRVPG-XWEVEMRCSA-N
Wikipedia Acetoxolone

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL207413



ACToR 6277-14-1
BindingDB 50188385
ChEBI 81306
FDA SRS CWW961Q19K
IBM Patent System F890DE3DE52EC857F75392BD58490DEB
KEGG Ligand C17734
Nikkaji J211.515H
PubChem 94320
PubChem: Thomson Pharma 24728554
SureChEMBL SCHEMBL135617

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