DIGITOXIN

Search structure
Trade Names:
Synonyms:
Status: Approved (1982)
Entry Type: Small molecule
Molecule Category: UNKNOWN
ATC: C01AA04
UNII: E90NZP2L9U

Structure
InChI Key WDJUZGPOPHTGOT-XUDUSOBPSA-N
Smile 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]6CC[C@]7(C)[C@@H](C8=CC(=O)OC8)CC[C@]7(O)[C@@H]6CC[C@@H]5C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O
InChI
InChI=1S/C41H64O13/c1-20-36(46)29(42)16-34(49-20)53-38-22(3)51-35(18-31(38)44)54-37-21(2)50-33(17-30(37)43)52-25-8-11-39(4)24(15-25)6-7-28-27(39)9-12-40(5)26(10-13-41(28,40)47)23-14-32(45)48-19-23/h14,20-22,24-31,33-38,42-44,46-47H,6-13,15-19H2,1-5H3/t20-,21-,22-,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 C41H64O13
Molecular Weight 764.95
AlogP 3.25
Hydrogen Bond Acceptor 13.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 7.0
Polar Surface Area 182.83
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 54.0

Pharmacology

Action Mechanism of Action Reference
INHIBITOR Sodium/potassium-transporting ATPase inhibitor ISBN PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- 8 - -
Ion channel Other ion channel Phospholemman family
- 8 - - -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 57
Transporter Primary active transporter ATP-binding cassette ABCB subfamily
- 31000 - - -
Transporter Primary active transporter P-type ATPase Sodium potassium ATPase
- 8 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Cystic Fibrosis 2 D003550 ClinicalTrials

Related Entries

MCS

Scaffolds

Cross References

Resources Reference
CAS NUMBER 71-63-6
ChEBI 28544
ChEMBL CHEMBL254219
DrugBank DB01396
DrugCentral 881
EPA CompTox DTXSID0022933
FDA SRS E90NZP2L9U
Human Metabolome Database HMDB0015468
Guide to Pharmacology 6782
KEGG C06955
PDB F9R
PharmGKB PA449316
PubChem 441207
SureChEMBL SCHEMBL20940
ZINC ZINC000095862733
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