Details of the Drug

General Information of Drug (ID: DMAS02L)

Drug Name
Alpha-acetyldigoxin
Synonyms Dioxanin (TN); Lanatilin (TN); Sandolanid (TN)
Indication
Disease Entry ICD 11 Status REF
Cardiovascular disease BA00-BE2Z Approved [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 823
Logarithm of the Partition Coefficient (xlogp) 1.8
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 5
Hydrogen Bond Acceptor Count (hbondacc) 15
Chemical Identifiers
Formula
C43H66O15
IUPAC Name
[(2R,3R,4S,6S)-6-[(2R,3S,4S,6S)-6-[(2R,3S,4S,6R)-6-[[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-12,14-dihydroxy-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]-4-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl]oxy-3-hydroxy-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]5C[C@H]([C@]7([C@@]6(CC[C@@H]7C8=CC(=O)OC8)O)C)O)C)C)C)OC(=O)C)O
InChI
InChI=1S/C43H66O15/c1-20-38(49)32(55-23(4)44)18-37(52-20)58-40-22(3)54-36(17-31(40)46)57-39-21(2)53-35(16-30(39)45)56-26-9-11-41(5)25(14-26)7-8-28-29(41)15-33(47)42(6)27(10-12-43(28,42)50)24-13-34(48)51-19-24/h13,20-22,25-33,35-40,45-47,49-50H,7-12,14-19H2,1-6H3/t20-,21-,22-,25-,26+,27-,28-,29+,30+,31+,32+,33-,35+,36+,37+,38-,39-,40-,41+,42+,43+/m1/s1
InChIKey
HWKJSYYYURVNQU-DXJNJSHLSA-N
Cross-matching ID
PubChem CID
11765960
CAS Number
5511-98-8
TTD ID
D0L4SD

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Sodium pump (NaP) TTYHPRQ NOUNIPROTAC Modulator [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services. 2015
2 Medicinal plants in therapy. Bull World Health Organ. 1985;63(6):965-81.