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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL85799
CHEMBL85799
Compound Name ETIOCHOLANOLONE
ChEMBL Synonyms Etiocholanolone | Etiocholanone
Max Phase 0
Trade Names
Molecular Formula C19H30O2

Additional synonyms for CHEMBL85799 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CC ...
Download SMILES
Standard InChI InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17( ...
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Standard InChI Key QGXBDMJGAMFCBF-BNSUEQOYSA-N

Alternate Forms of Compound in ChEMBL


CHEMBL85799

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
290.4 290.2246 3.59 0 37.29 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 1 0 2 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 3.93 3.93 0 21 0.74

Structural Alerts

There are 1 structural alerts for CHEMBL85799. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:QGXBDMJGAMFCBF-BNSUEQOYSA-N
PubChem SID: 56323424 SID: 85148331
Wikipedia Etiocholanolone

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL85799



ACToR 53-42-9
BindingDB 50191348
ChEBI 28195
DrugBank DB02854
eMolecules 29549884 511149
FDA SRS 97CGB1M48I
Human Metabolome Database HMDB00490
IBM Patent System 0C53BF682DD0311CCDB37AA714FD979B
KEGG Ligand C04373
LipidMaps LMST02020059
MolPort MolPort-001-836-899
Nikkaji J4.146G
PDBe AE2
PubChem 5880
PubChem: Thomson Pharma 15096847
Recon ahandrostan
SureChEMBL SCHEMBL148334
ZINC ZINC03875364

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