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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1453
CHEMBL1453
Compound Name DIGITOXIGENIN
ChEMBL Synonyms Digoxigenin | Digitoxigenin | Uzarigenin
Max Phase 0
Trade Names
Molecular Formula C23H34O4

Additional synonyms for CHEMBL1453 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](CC[C ...
Download SMILES
Standard InChI InChI=1S/C23H34O4/c1-21-8-5-16(24)12-15(21)3-4-19-18(21)6-9- ...
Download InChI
Standard InChI Key XZTUSOXSLKTKJQ-CESUGQOBSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1453

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
374.5 374.2457 3.6 1 66.76 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 2 0 4 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 2.71 2.71 0 27 0.69

Structural Alerts

There are 2 structural alerts for CHEMBL1453. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:XZTUSOXSLKTKJQ-CESUGQOBSA-N
PubChem SID: 477480 SID: 56463036
Wikipedia Digitoxigenin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1453



BindingDB 66977
Brenda 11231
ChEBI 42219
DrugBank DB04177
eMolecules 502074 29541659 29549862
EPA CompTox Dashboard DTXSID80162276
FDA SRS S63WOD4VOL
IBM Patent System 2B25F03953946EEC1ECAE8E361470D92
LINCS LSM-2401
LipidMaps LMST01120001
MolPort MolPort-002-513-646
Nikkaji J5.822J
PDBe DTX
PubChem 4369270
PubChem: Thomson Pharma 15400184
SureChEMBL SCHEMBL61224
ZINC ZINC000003875959

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