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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL254219
CHEMBL254219
Compound Name DIGITOXIN
ChEMBL Synonyms DIGITOXIN | DIGITOXOSIDE | CRYSTODIGIN
Max Phase 4 (Approved)
Trade Names CRYSTODIGIN
Molecular Formula C41H64O13

Additional synonyms for CHEMBL254219 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[C@H]1O[C@H](C[C@H](O)[C@@H]1O)O[C@H]2[C@@H](O)C[C@H](O[C@H ...
Download SMILES
Standard InChI InChI=1S/C41H64O13/c1-20-36(46)29(42)16-34(49-20)53-38-22(3) ...
Download InChI
Standard InChI Key WDJUZGPOPHTGOT-XUDUSOBPSA-N

Sources

  • British National Formulary
  • DrugMatrix
  • Orange Book
  • PubChem BioAssays
  • Scientific Literature
  • TP-search Transporter Database
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL254219

Molecule Features

CHEMBL254219 compound icon
Drug Type:Natural Product-derived Rule of Five:N First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:N Parenteral:Y Topical:N Black Box:N Availability Type:Discontinued

Mechanism of Action

Mechanism of Action ChEMBL Target References
Sodium/potassium-transporting ATPase inhibitor Sodium/potassium-transporting ATPase ISBN PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
CYSTIC FIBROSISD003550Orphanet:586CYSTIC FIBROSIS2ClinicalTrials
CARDIOVASCULAR DISEASESD002318EFO:0000319CARDIOVASCULAR DISEASE4ATC

Clinical Data

ClinicalTrials.gov DIGITOXIN
The Cochrane Collaboration DIGITOXIN

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
764.9 764.4347 3.1 7 182.83 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
13 5 2 13 5 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.5 - 2.74 2.74 0 54 0.19

Structural Alerts

There are 6 structural alerts for CHEMBL254219. To view alerts please click here.

Compound Cross References

ATC C - CARDIOVASCULAR SYSTEM
C01 - CARDIAC THERAPY
C01A - CARDIAC GLYCOSIDES
C01AA - Digitalis glycosides
C01AA04 - digitoxin

ChemSpider ChemSpider:WDJUZGPOPHTGOT-XUDUSOBPSA-N
PubChem SID: 11533060 SID: 144205212 SID: 144212586 SID: 170464713 SID: 26754428 SID: 26754429
Wikipedia Digitoxin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL254219



BindingDB 46356
Brenda 13679
ChEBI 28544
DrugBank DB01396
DrugCentral 881
eMolecules 502080 713341
EPA CompTox Dashboard DTXSID0022933
FDA SRS E90NZP2L9U
Guide to Pharmacology 6782
Human Metabolome Database HMDB0015468
IBM Patent System 0C6D4E2B9C2E70EA97326E004A4B3D23
KEGG Ligand C06955
LipidMaps LMST01120018
Mcule MCULE-8291336831 MCULE-9783596421
Nikkaji J8.586C
PharmGKB PA449316
PubChem 441207
PubChem: Drugs of the Future 12015761
PubChem: Thomson Pharma 14889043 16335905
SureChEMBL SCHEMBL20940
ZINC ZINC000095862733

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