Details of the Drug

General Information of Drug (ID: DMHAUO0)

• Drug Name: Acetyldigitoxin
• Synonyms: Acedigal; Acetildigitoxina; Acetyldiginatin; Acetyldigitoxinum; Acigoxin; Acylanid; Acylanide; Adicin; Acetyldigitoxin [INN]; Desglucolanatoside A; Acetildigitoxina [INN-Spanish]; Acetyldigitoxin (INN); Acetyldigitoxinum [INN-Latin]; Acylanid (TN); Alpha-Acetyldigitoxin; Alpha-Acetyldigitoxins; Alpha-Monoacetyldigitoxin; Acetyl-digitoxin-alpha; Digitoxin 3'''-acetate; Digitoxin, 3'''-acetate; (3beta,5beta)-3-((O-3-O-Acetyl-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1-4)-O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1-4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl)oxy)-14-hydroxycard-20(22)-enolide; (3beta,5beta)-3-((O-3-O-Acetyl-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1-4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl)oxy)-14-hydroxycard-20(22)-enolide; (3beta,5beta)-3-{[3-O-acetyl-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl]oxy}-14-hydroxycard-20(22)-enolide; 3beta-[3-O-acetyl-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyloxy]-14-hydroxy-5beta-card-20(22)-enolide; [3-hydroxy-6-[4-hydroxy-6-[4-hydroxy-6-[[14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl]oxy-2-methyloxan-4-yl] acetate

Indication

Disease Entry	ICD 11	Status	REF
Congestive heart failure	BD10	Approved	[1]

• Therapeutic Class: Cardiotonic Agents
• Affected Organisms: Humans and other mammals
• ATC Code:
  C01AA01: Acetyldigitoxin
  C01AA: Digitalis glycosides
  C01A: CARDIAC GLYCOSIDES
  C01: CARDIAC THERAPY
  C: CARDIOVASCULAR SYSTEM
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 2:
  Molecular Weight (mw); 807
  Logarithm of the Partition Coefficient (xlogp); 2.8
  Rotatable Bond Count (rotbonds); 9
  Hydrogen Bond Donor Count (hbonddonor); 4
  Hydrogen Bond Acceptor Count (hbondacc); 14
• ADMET Property: Bioavailability: The bioavailability of drug is 60-80% []
• Chemical Identifiers:
  Formula: C43H66O14
  IUPAC Name: [(2R,3R,4S,6S)-3-hydroxy-6-[(2R,3S,4S,6S)-4-hydroxy-6-[(2R,3S,4S,6R)-4-hydroxy-6-[[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl]oxy-2-methyloxan-4-yl] acetate
  Canonical SMILES: C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5CC[C@]7([C@@]6(CC[C@@H]7C8=CC(=O)OC8)O)C)C)C)C)OC(=O)C)O
  InChI: InChI=1S/C43H66O14/c1-21-38(48)33(54-24(4)44)19-37(51-21)57-40-23(3)53-36(18-32(40)46)56-39-22(2)52-35(17-31(39)45)55-27-9-12-41(5)26(16-27)7-8-30-29(41)10-13-42(6)28(11-14-43(30,42)49)25-15-34(47)50-20-25/h15,21-23,26-33,35-40,45-46,48-49H,7-14,16-20H2,1-6H3/t21-,22-,23-,26-,27+,28-,29+,30-,31+,32+,33+,35+,36+,37+,38-,39-,40-,41+,42-,43+/m1/s1
  InChIKey: HPMZBILYSWLILX-UMDUKNJSSA-N
• Cross-matching ID:
  PubChem CID: 5284512
  ChEBI ID: CHEMBL53773
  CAS Number: 1111-39-3
  UNII: 0ZV4Q4L2FU
  DrugBank ID: DB00511
  TTD ID: D0V3GA
• Drug ADMET Endpoint Profile (DAE)NEW: Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Sodium pump subunit alpha-1 (ATP1A1)	TTWK8D0	AT1A1_HUMAN	Modulator	[2]

Molecular Expression Atlas of This Drug

• The Studied Disease: Congestive heart failure
• ICD Disease Classification: BD10

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Sodium pump subunit alpha-1 (ATP1A1)	DTT	ATP1A1	4.66E-01	1.00E-02	0.06
Sodium pump subunit alpha-1 (ATP1A1)	DTT	ATP1A1	3.31E-01	-0.03	-0.19

References

• [1] URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 6794).
• [2] Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services.