DTX

DIGITOXIGENIN

Created:2002-05-15
Last modified:  2021-03-13

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Chemical Details

Formal Charge0
Atom Count61
Chiral Atom Count8
Bond Count65
Aromatic Bond Count0
2D diagram of DTX

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Chemical Component Summary

NameDIGITOXIGENIN
Synonyms4-(3,14-DIHYDROXY-10,13-DIMETHYL-HEXADECAHYDRO-CYCLOPENTA[A]PHENANTHREN-17-YL)-5H-FURAN-2-ONE
Systematic Name (OpenEye OEToolkits)4-[(3S,5R,8R,9S,10S,13R,14S,17R)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5H-furan-2-one
FormulaC23 H34 O4
Molecular Weight374.514
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C1OCC(=C1)C2C4(C(O)(CC2)C5CCC3CC(O)CCC3(C)C5CC4)C
SMILESCACTVS3.341C[C]12CC[CH](O)C[CH]1CC[CH]3[CH]2CC[C]4(C)[CH](CC[C]34O)C5=CC(=O)OC5
SMILESOpenEye OEToolkits1.5.0CC12CCC(CC1CCC3C2CCC4(C3(CCC4C5=CC(=O)OC5)O)C)O
Canonical SMILESCACTVS3.341 C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4(C)[C@H](CC[C@]34O)C5=CC(=O)OC5
Canonical SMILESOpenEye OEToolkits1.5.0 C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)O
InChIInChI1.03 InChI=1S/C23H34O4/c1-21-8-5-16(24)12-15(21)3-4-19-18(21)6-9-22(2)17(7-10-23(19,22)26)14-11-20(25)27-13-14/h11,15-19,24,26H,3-10,12-13H2,1-2H3/t15-,16+,17-,18+,19-,21+,22-,23+/m1/s1
InChIKeyInChI1.03 XZTUSOXSLKTKJQ-CESUGQOBSA-N

Drug Info: DrugBank

DrugBank IDDB04177 
NameDigitoxigenin
Groups experimental
DescriptionDigitoxigenin is a cardenolide which is the aglycon of digitoxin.
Synonyms
  • Digitoxigenin
  • Cerberigenin
  • Evonogenin
  • Echujetin
  • Thevetigenin
Categories
  • Cardanolides
  • Cardenolides
  • Cardiac Glycosides
  • Fused-Ring Compounds
  • Glycosides
CAS number143-62-4

Drug Targets

NameTarget SequencePharmacological ActionActions
Sodium/potassium-transporting ATPase subunit alpha-1MGKGVGRDKYEPAAVSEQGDKKGKKGKKDRDMDELKKEVSMDDHKLSLDE...unknowninhibitor
Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682

Related Resource References

Resource NameReference
Pharos CHEMBL1453
PubChem 4369270
ChEMBL CHEMBL1453
ChEBI CHEBI:42219
CCDC/CSD KUMROZ