Details of the Drug

General Information of Drug (ID: DMDPV82)

Drug Name
Metildigoxin
Synonyms
4'''-Methyldigoxin; 4'''-O-Methyldigoxin; Betamethyl digoxin; Digoxin, 4'''-O-methyl-; Lanirapid; Lanitop; MEDIGOXIN; Medigossina; Medigossina [DCIT]; Medigoxina; Medigoxina [Spanish]; Methyldigoxin; Metildigoxin; Metildigoxin [INN:BAN:JAN]; Metildigoxina; Metildigoxina [INN-Spanish]; Metildigoxine; Metildigoxine [INN-French]; Metildigoxinum; Metildigoxinum [INN-Latin]; beta-Methyl Digoxin; beta-Methyldigoxin; beta-Metildigoxina; beta-Metildigoxina [Spanish]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 794.976
Logarithm of the Partition Coefficient (xlogp) 1.8
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 5
Hydrogen Bond Acceptor Count (hbondacc) 14
ADMET Property
MRTD
The Maximum Recommended Therapeutic Dose (MRTD) of drug that ensured maximising efficacy and moderate side effect is 0.01359 micromolar/kg/day [1]
Chemical Identifiers
Formula
C42H66O14
IUPAC Name
3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-12,14-dihydroxy-3-[(2R,4S,5S,6R)-4-hydroxy-5-[(2S,4S,5S,6R)-4-hydroxy-5-[(2S,4S,5S,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Canonical SMILES
CC1C(C(CC(O1)OC2C(OC(CC2O)OC3C(OC(CC3O)OC4CCC5(C(C4)CCC6C5CC(C7(C6(CCC7C8=CC(=O)OC8)O)C)O)C)C)C)O)OC
InChI
InChI=1S/C42H66O14/c1-20-37(49-6)29(43)16-35(51-20)55-39-22(3)53-36(18-31(39)45)56-38-21(2)52-34(17-30(38)44)54-25-9-11-40(4)24(14-25)7-8-27-28(40)15-32(46)41(5)26(10-12-42(27,41)48)23-13-33(47)50-19-23/h13,20-22,24-32,34-39,43-46,48H,7-12,14-19H2,1-6H3/t20-,21-,22-,24-,25+,26-,27-,28+,29+,30+,31+,32-,34+,35+,36+,37-,38-,39-,40+,41+,42+/m1/s1
InChIKey
IYJMSDVSVHDVGT-PEQKVOOWSA-N
Cross-matching ID
PubChem CID
443946
ChEBI ID
ChEBI:135885
CAS Number
30685-43-9
DrugBank ID
DB13401
VARIDT ID
DR00348

Molecular Interaction Atlas of This Drug


Drug Transporter (DTP)
DTP Name DTP ID UniProt ID MOA REF
P-glycoprotein 1 (ABCB1) DTUGYRD MDR1_HUMAN Substrate [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Estimating the safe starting dose in phase I clinical trials and no observed effect level based on QSAR modeling of the human maximum recommended daily dose
2 KEGG: new perspectives on genomes, pathways, diseases and drugs. Nucleic Acids Res. 2017 Jan 4;45(D1):D353-D361. (dg:DG01665)