KEGG   DRUG: MetildigoxinHelp
Entry
D09847                      Drug                                   

Name
Metildigoxin (INN);
Medigoxin (BAN)
Formula
C42H66O14
Exact mass
794.4453
Mol weight
794.965
Structure
Mol fileKCF fileDB searchJmolKegDraw
Simcomp SIMCOMP
Class
Cardiovascular agent
 DG01703  Cardiotonic
  DG01698  Cardiac glycoside
   DG01697  Digitalis cardiac glycoside
 DG01653  Antiarrhythmics
Remark
ATC code: 
Chemical group: 
Activity
Cardiotonic
Comment
Digitalis glycoside
Target
  Pathway
Cardiac muscle contraction
Interaction
Drug interaction
Structure map
Ion transporter inhibitors
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 C CARDIOVASCULAR SYSTEM
  C01 CARDIAC THERAPY
   C01A CARDIAC GLYCOSIDES
    C01AA Digitalis glycosides
     C01AA08 Metildigoxin
      D09847  Metildigoxin (INN)
Target-based classification of drugs [BR:br08310]
 Enzymes
  Hydrolases
   sodium/potassium-transporting ATPase
    Metildigoxin
     D09847  Metildigoxin (INN)
BRITE hierarchy
Other DBs
CAS: 
30685-43-9
PubChem: 
ChEMBL: 
LigandBox: 
KCF data Show

ATOM        56
            1   C1y C    13.8710  -21.6472
            2   C1y C    13.8710  -23.0484
            3   C1x C    15.0620  -23.7489
            4   C1y C    16.3230  -23.0484
            5   O2x O    16.3230  -21.6472
            6   C1y C    15.0620  -20.9467
            7   O2a O    17.5139  -23.7489
            8   C1y C    18.7049  -23.0484
            9   C1y C    19.8958  -23.7489
            10  O2x O    21.1568  -23.0484
            11  C1y C    21.1568  -21.6472
            12  C1x C    19.9659  -20.9467
            13  C1y C    18.7049  -21.6472
            14  O2a O    22.3478  -20.9467
            15  C1y C    23.5387  -21.6472
            16  C1y C    23.5387  -23.0484
            17  C1x C    24.7997  -23.7489
            18  C1y C    25.9907  -23.0484
            19  O2x O    25.9907  -21.6472
            20  C1y C    24.7997  -20.9467
            21  O2a O    27.1816  -23.7489
            22  C1y C    28.3726  -23.0484
            23  C1x C    29.5635  -23.7489
            24  C1y C    30.8245  -23.0484
            25  C1z C    30.8245  -21.6472
            26  C1x C    29.6336  -20.9467
            27  C1x C    28.3726  -21.6472
            28  C1x C    32.0155  -23.7489
            29  C1x C    33.2064  -23.0484
            30  C1y C    33.2064  -21.6472
            31  C1y C    32.0155  -20.9467
            32  C1z C    34.4674  -20.9467
            33  C1z C    34.4674  -19.5456
            34  C1y C    33.2064  -18.8450
            35  C1x C    32.0155  -19.5456
            36  O1a O    12.6801  -23.7489
            37  O2a O    12.6801  -20.9467
            38  C1a C    11.4891  -21.6472
            39  C1a C    15.0620  -19.5456
            40  O1a O    17.5139  -20.9467
            41  C1a C    24.7997  -19.5456
            42  C1a C    30.8245  -20.2461
            43  O1a O    33.2064  -17.4439
            44  O1a O    34.4674  -22.3478
            45  C1a C    34.4674  -18.1444
            46  C1a C    19.8958  -25.1500
            47  O1a O    22.3478  -23.7489
            48  C1x C    36.8923  -20.9467
            49  C1x C    36.8923  -19.5456
            50  C1y C    35.6799  -18.8456
            51  C2y C    35.6797  -17.4301
            52  C2x C    36.8254  -16.5973
            53  C7x C    36.3873  -15.2502
            54  O7x O    34.9708  -15.2506
            55  C1x C    34.5335  -16.5978
            56  O6a O    37.2096  -14.1178
BOND        63
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1 #Up
            8     8   7 1 #Up
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    8  13 1
            15   11  14 1 #Down
            16   15  14 1 #Down
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   15  20 1
            23   18  21 1 #Up
            24   22  21 1 #Up
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   22  27 1
            31   24  28 1
            32   28  29 1
            33   29  30 1
            34   30  31 1
            35   25  31 1
            36   30  32 1
            37   32  33 1
            38   33  34 1
            39   34  35 1
            40   31  35 1
            41    2  36 1 #Down
            42    1  37 1 #Down
            43   37  38 1
            44    6  39 1 #Up
            45   13  40 1 #Up
            46   20  41 1 #Up
            47   25  42 1 #Up
            48   34  43 1 #Up
            49   32  44 1 #Up
            50   33  45 1 #Up
            51    9  46 1 #Down
            52   16  47 1 #Down
            53   32  48 1
            54   48  49 1
            55   49  50 1
            56   33  50 1
            57   50  51 1 #Up
            58   51  52 2
            59   52  53 1
            60   53  54 1
            61   54  55 1
            62   51  55 1
            63   53  56 2

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