DIGOXIN

/static/temp/default.svg Search structure
Trade Names
Synonyms
Status
Molecule Category Free-form
ATC C01AA05
UNII 73K4184T59
EPA CompTox DTXSID5022934

Structure

InChI Key LTMHDMANZUZIPE-PUGKRICDSA-N
Smiles C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O
InChI
InChI=1S/C41H64O14/c1-19-36(47)28(42)15-34(50-19)54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4)23(13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22/h12,19-21,23-31,33-38,42-45,47-48H,6-11,13-18H2,1-5H3/t19-,20-,21-,23-,24+,25-,26-,27+,28+,29+,30+,31-,33+,34+,35+,36-,37-,38-,39+,40+,41+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C41H64O14
Molecular Weight 780.95
AlogP 2.22
Hydrogen Bond Acceptor 14.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 7.0
Polar Surface Area 203.06
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 55.0

Pharmacology

Mechanism of Action Action Reference
Sodium/potassium-transporting ATPase inhibitor INHIBITOR DailyMed Wikipedia
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- 5.5-500 - - -
Ion channel Other ion channel Phospholemman family
- 270-400 - - -
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 1 Nuclear hormone receptor subfamily 1 group F Nuclear hormone receptor subfamily 1 group F member 3
- - 109 - -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - -4.7-81.25
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC22 family of organic cation and anion transporters
- - - - 46.9
Transporter Primary active transporter ATP-binding cassette ABCB subfamily
- - - - 1
Transporter Primary active transporter P-type ATPase Sodium potassium ATPase
- 5.5-500 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Canis lupus familiaris
- 220-500 - - -
Cavia porcellus
380-400 - - - -
Cricetulus griseus
- - - - 75.88-81.25
Homo sapiens
- 14.6-660 109 - -4.7-100
Rattus norvegicus
- 5.5-220 - - -
Sus scrofa
- 230 - - -

Target Conservation

Protein: Sodium/potassium-transporting ATPase
Description: Sodium/potassium-transporting ATPase subunit alpha-1
Organism : Homo sapiens
P05023 ENSG00000163399
Protein: Sodium/potassium-transporting ATPase
Description: Sodium/potassium-transporting ATPase subunit beta-1
Organism : Homo sapiens
P05026 ENSG00000143153
Protein: Sodium/potassium-transporting ATPase
Description: Sodium/potassium-transporting ATPase subunit alpha-3
Organism : Homo sapiens
P13637 ENSG00000105409
Protein: Sodium/potassium-transporting ATPase
Description: Sodium/potassium-transporting ATPase subunit beta-2
Organism : Homo sapiens
P14415 ENSG00000129244
Protein: Sodium/potassium-transporting ATPase
Description: Sodium/potassium-transporting ATPase subunit alpha-2
Organism : Homo sapiens
P50993 ENSG00000018625
Protein: Sodium/potassium-transporting ATPase
Description: Sodium/potassium-transporting ATPase subunit alpha-4
Organism : Homo sapiens
Q13733 ENSG00000132681

Related Entries

Cross References

Resources Reference
ChEBI 4551
ChEMBL CHEMBL1751
DrugBank DB00390
DrugCentral 882
FDA SRS 73K4184T59
Human Metabolome Database HMDB0001917
Guide to Pharmacology 4726
KEGG C06956
PDB DGX
PubChem 2724385
SureChEMBL SCHEMBL20506
ZINC ZINC000242548690
CONTENTS