General Information of the Compound
Compound ID
CP0048519
Compound Name
DIGITOXIN
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Synonyms
5.beta.-Card-20(22)-enolide, 3.beta.,14-dihydroxy-, 3-[tris-(digitoxoside)]
Acedoxin
Asthenthilo
Cardidigin
Cardigin
Cardiolanata
Carditalin
Carditoxin
Coramedan
Cristapurat
Crystalline digitalin
Crystodigin
Crystodigin (TN)
De-Tone
Digicor
Digilanid
Digilong
Digimed
Digimerck
Digipural
Digisidin
Digitalin, crystalline
Digitaline (TN)
Digitaline cristallisee
Digitaline nativelle
Digitalinum verum
Digitoksim
Digitoksin
Digitophyllin
Digitossina
Digitossina [DCIT]
Digitoxigenin tridigitoxoside
Digitoxigenin-tridigitoxosid
Digitoxigenin-tridigitoxosid [German]
Digitoxin
Digitoxin (JP15/USP/INN)
Digitoxin [INN:BAN:JAN]
Digitoxina
Digitoxina [INN-Spanish]
Digitoxine
Digitoxine [INN-French]
Digitoxinum
Digitoxinum [INN-Latin]
Digitoxoside
Digitoxosidum
Digitrin
Ditaven
Glucodigin
Inhibits Na+/K+ ATPase
LT00244784
Lanatoxin
Lanostabil
Mono-digitoxid
Mono-digitoxid [German]
Mono-glycocard
Monodigitoxoside
Myodigin
Natigal
Pandigal
Panlanat
Purodigin
Purodigin, crystalline
Purpurid
Tardigal
Tri-digitoxoside
Tri-digitoxoside [German]
Unidigin
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Structure
Formula
C41H64O13
Molecular Weight
764.95
Canonical SMILES
C[C@H]1O[C@H](C[C@H](O)[C@@H]1O)O[C@H]1[C@@H](O)C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3CC[C@@]4(C)[C@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@H](CC[C@]54O)C4=CC(=O)OC4)C3)O[C@@H]2C)O[C@@H]1C
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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
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InChIKey
WDJUZGPOPHTGOT-XUDUSOBPSA-N
CAS
71-63-6
Physicochemical Property
logP
3.2473
Rotatable Bonds
7
Heavy Atom Count
54
Polar Areas
182.83
Hydrogen Bond Donor Count
5
Hydrogen Bond Acceptor Count
13
Complexity
54

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 441207
SID: 14889043
ChEMBL ID
CHEMBL254219
DrugBank ID
DB01396
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT04542, Bile salt export pump
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9
 Cell Line Info 
Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 31000 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Protein ID: PT02997, Isocitrate dehydrogenase [NADP] cytoplasmic
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000156 HT-1080
 Cell Line Info 
Homo sapiens (Human)  1
1
Potency ~ 206 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Protein ID: PT06337, Solute carrier organic anion transporter family member 4C1
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000031 MDCK
 Cell Line Info 
Canis lupus familiaris (Dog)  1
1
IC50 = 120 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( Digitoxin )
Drug Name Digitoxin
Indication
Heart failure
Approved
Arrhythmia
Approved
Congestive cardiac insufficiency
Approved