digitoxin

Ligand id: 6782

Name: digitoxin

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 13
Hydrogen bond donors 5
Rotatable bonds 7
Topological polar surface area 182.83
Molecular weight 764.43
XLogP 3.42
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
Approved drug? Yes
Withdrawn drug? Yes
IUPAC Name
4-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-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
International Nonproprietary Names
INN number INN
1547 digitoxin
Synonyms
digitoxoside | unidigin
Database Links
CAS Registry No. 71-63-6
ChEBI CHEBI:28544
ChEMBL Ligand CHEMBL254219
DrugBank Ligand DB01396
PubChem CID 441207
Search Google for chemical match using the InChIKey WDJUZGPOPHTGOT-XUDUSOBPSA-N
Search Google for chemicals with the same backbone WDJUZGPOPHTGOT
Search PubMed clinical trials digitoxin
Search PubMed titles digitoxin
Search PubMed titles/abstracts digitoxin
Search UniChem for chemical match using the InChIKey WDJUZGPOPHTGOT-XUDUSOBPSA-N
Search UniChem for chemicals with the same backbone WDJUZGPOPHTGOT
Wikipedia Digitoxin
Comments
Sodium/potassium-transporting ATPase inhibitor (pan)