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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 ...
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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

Structural Alerts

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

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

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
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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