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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL393417
CHEMBL393417
Compound Name DEGUELIN
ChEMBL Synonyms Deguelin
Max Phase 0
Trade Names
Molecular Formula C23H22O6

Additional synonyms for CHEMBL393417 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc2OC[C@H]3Oc4c5C=CC(C)(C)Oc5ccc4C(=O)[C@H]3c2cc1OC
Standard InChI InChI=1S/C23H22O6/c1-23(2)8-7-12-15(29-23)6-5-13-21(24)20-14 ...
Download InChI
Standard InChI Key ORDAZKGHSNRHTD-UXHICEINSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL393417

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
394.4 394.1416 4.01 2 63.22 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 0 0 6 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 4.42 4.42 2 29 0.77

Structural Alerts

There are 2 structural alerts for CHEMBL393417. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ORDAZKGHSNRHTD-UXHICEINSA-N
PubChem SID: 11114209
Wikipedia Deguelin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL393417



ACToR 522-17-8
Brenda 169890
ChEBI 4357
ChemicalBook CB9431676
eMolecules 1935628 29547187
EPA CompTox Dashboard DTXSID10200231
FDA SRS K5Z93K66IE
IBM Patent System 176DD19574603F99933936CB7E11A6BF
KEGG Ligand C10417
LINCS LSM-3368
LipidMaps LMPK12060019
MolPort MolPort-003-665-481
Nikkaji J6.618D
PubChem 107935
PubChem: Thomson Pharma 16269605 14878756
SureChEMBL SCHEMBL73183
ZINC ZINC000003978987

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