KEGG   DRUG: Metildigoxin
Entry
D09847                      Drug                                   
Name
Metildigoxin (INN);
Medigoxin (BAN)
Formula
C42H66O14
Exact mass
794.4453
Mol weight
794.965
Structure
Simcomp
Class
Cardiovascular agent
 DG01703  Cardiotonic
  DG01698  Cardiac glycoside
   DG01697  Digitalis cardiac glycoside
 DG01653  Antiarrhythmics
Transporter substrate
 DG01665  ABCB1 substrate
Remark
ATC code: C01AA08
Chemical structure group: DG00191
Product (DG00191): D02587<JP>
Efficacy
Cardiotonic
Comment
Digitalis glycoside
Target
ATP1A [HSA:476 477 478 480] [KO:K01539]
  Pathway
hsa04260  Cardiac muscle contraction
hsa04261  Adrenergic signaling in cardiomyocytes
Metabolism
Transporter: ABCB1 [HSA:5243]
Interaction
Structure map
map07233  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)
Drug groups [BR:br08330]
 Cardiovascular agent
  DG01703  Cardiotonic
   DG01698  Cardiac glycoside
    DG01697  Digitalis cardiac glycoside
     DG00191  Metildigoxin
      D09847  Metildigoxin
  DG01653  Antiarrhythmics
   DG00191  Metildigoxin
    D09847  Metildigoxin
 Transporter substrate
  DG01665  ABCB1 substrate
   DG00191  Metildigoxin
    D09847  Metildigoxin
Target-based classification of drugs [BR:br08310]
 Enzymes
  Hydrolases (EC3)
   ATPase
    ATP1A
     D09847  Metildigoxin (INN)
Drug metabolizing enzymes and transporters [br08309.html]
 Drug transporters
  D09847
Drug groups [BR:br08330]
 Cardiovascular agent
  DG01703  Cardiotonic
   DG01698  Cardiac glycoside
    DG01697  Digitalis cardiac glycoside
     DG00191  Metildigoxin
  DG01653  Antiarrhythmics
   DG00191  Metildigoxin
 Transporter substrate
  DG01665  ABCB1 substrate
   DG00191  Metildigoxin
Other DBs
CAS: 30685-43-9
PubChem: 124490586
LigandBox: D09847
LinkDB
KCF data

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

» Japanese version   » Back

KEGG   DRUG: Metildigoxin
Entry
D02587                      Drug                                   
Name
Metildigoxin (JP18);
Lanirapid (TN)
Formula
(C42H66O14)2. C3H6O
Exact mass
1646.9324
Mol weight
1648.0092
Structure
Class
Cardiovascular agent
 DG01703  Cardiotonic
  DG01698  Cardiac glycoside
   DG01697  Digitalis cardiac glycoside
 DG01653  Antiarrhythmics
Transporter substrate
 DG01665  ABCB1 substrate
Remark
Therapeutic category: 2113
ATC code: C01AA08
Chemical structure group: DG00191
Product (DG00191): D02587<JP>
Efficacy
Cardiotonic
Comment
Digitalis glycoside
Target
ATP1A [HSA:476 477 478 480] [KO:K01539]
  Pathway
hsa04260  Cardiac muscle contraction
hsa04261  Adrenergic signaling in cardiomyocytes
Metabolism
Transporter: ABCB1 [HSA:5243]
Interaction
Structure map
map07233  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
      D02587  Metildigoxin (JP18) <JP>
Therapeutic category of drugs in Japan [BR:br08301]
 2  Agents affecting individual organs
  21  Cardiovascular agents
   211  Cardiotonics
    2113  Digitalis
     D02587  Metildigoxin (JP18)
Drug groups [BR:br08330]
 Cardiovascular agent
  DG01703  Cardiotonic
   DG01698  Cardiac glycoside
    DG01697  Digitalis cardiac glycoside
     DG00191  Metildigoxin
      D02587  Metildigoxin
  DG01653  Antiarrhythmics
   DG00191  Metildigoxin
    D02587  Metildigoxin
 Transporter substrate
  DG01665  ABCB1 substrate
   DG00191  Metildigoxin
    D02587  Metildigoxin
Drug classes [BR:br08332]
 Cardiovascular agent
  DG01653  Antiarrhythmics
   D02587  Metildigoxin
Target-based classification of drugs [BR:br08310]
 Enzymes
  Hydrolases (EC3)
   ATPase
    ATP1A
     D02587  Metildigoxin (JP18) <JP>
Drugs listed in the Japanese Pharmacopoeia [BR:br08311]
 Chemicals
  D02587  Metildigoxin
Drug metabolizing enzymes and transporters [br08309.html]
 Drug transporters
  D02587
Drug groups [BR:br08330]
 Cardiovascular agent
  DG01703  Cardiotonic
   DG01698  Cardiac glycoside
    DG01697  Digitalis cardiac glycoside
     DG00191  Metildigoxin
  DG01653  Antiarrhythmics
   DG00191  Metildigoxin
 Transporter substrate
  DG01665  ABCB1 substrate
   DG00191  Metildigoxin
Other DBs
PubChem: 17396758
LigandBox: D02587
LinkDB
KCF data

ATOM        116
            1   O5a O    50.3702  -16.2478
            2   C5a C    50.3702  -17.6541
            3   C1a C    49.1524  -18.3573
            4   C1a C    51.5881  -18.3573
            5   C1z C    41.7900  -17.6400
            6   C1z C    41.7900  -16.2400
            7   C1y C    40.6000  -18.3400
            8   C1x C    44.2400  -17.6400
            9   O1a O    41.7900  -19.0400
            10  C1y C    43.0500  -15.6100
            11  C1y C    40.6000  -15.5400
            12  C1a C    41.7900  -14.9100
            13  C1y C    39.4100  -17.6400
            14  C1x C    40.6000  -19.6700
            15  C1x C    44.2400  -16.3100
            16  C2y C    43.0500  -14.2100
            17  C1x C    39.4100  -16.2400
            18  O1a O    40.6000  -14.1400
            19  C1z C    38.2200  -18.3400
            20  C1x C    39.4100  -20.3700
            21  C1x C    42.6300  -12.8800
            22  C2x C    44.3800  -14.2100
            23  C1y C    38.2200  -19.6700
            24  C1x C    37.0300  -17.6400
            25  C1a C    38.2200  -16.9400
            26  O7x O    43.7500  -12.1100
            27  C7x C    44.8700  -12.8800
            28  C1x C    37.0300  -20.3700
            29  C1x C    35.7700  -18.3400
            30  O6a O    46.1300  -12.4600
            31  C1y C    35.7700  -19.6700
            32  O2a O    34.5100  -20.3700
            33  C1y C    33.3200  -19.6700
            34  C1x C    32.1300  -20.3700
            35  O2x O    33.3200  -18.3400
            36  C1y C    30.9400  -19.7400
            37  C1y C    32.1300  -17.6400
            38  C1y C    30.9400  -18.3400
            39  O1a O    29.7500  -20.3700
            40  C1a C    32.1300  -16.2400
            41  O2a O    29.7500  -17.6400
            42  C1y C    28.4900  -18.3400
            43  C1x C    27.3000  -17.6400
            44  O2x O    28.4900  -19.6700
            45  C1y C    26.1100  -18.3400
            46  C1y C    27.3000  -20.3700
            47  C1y C    26.1100  -19.6700
            48  O1a O    24.9200  -17.6400
            49  C1a C    27.3000  -21.7700
            50  O2a O    24.9200  -20.3700
            51  C1y C    23.7300  -19.6700
            52  O2x O    23.7300  -18.2700
            53  C1x C    22.5400  -20.3700
            54  C1y C    22.4700  -17.6400
            55  C1y C    21.2100  -19.6700
            56  C1y C    21.2100  -18.3400
            57  C1a C    22.4700  -16.2400
            58  O1a O    20.0200  -20.3700
            59  O2a O    20.0200  -17.6400
            60  C1a C    18.8300  -18.3400
            61  C1z C    41.7900  -17.6400
            62  C1z C    41.7900  -16.2400
            63  C1y C    43.0500  -15.6100
            64  C2y C    43.0500  -14.2100
            65  C1x C    42.6300  -12.8800
            66  O7x O    43.7500  -12.1100
            67  C7x C    44.8700  -12.8800
            68  C2x C    44.3800  -14.2100
            69  O6a O    46.1300  -12.4600
            70  C1x C    44.2400  -16.3100
            71  C1x C    44.2400  -17.6400
            72  C1y C    40.6000  -15.5400
            73  C1x C    39.4100  -16.2400
            74  C1y C    39.4100  -17.6400
            75  C1y C    40.6000  -18.3400
            76  C1x C    40.6000  -19.6700
            77  C1x C    39.4100  -20.3700
            78  C1y C    38.2200  -19.6700
            79  C1z C    38.2200  -18.3400
            80  C1x C    37.0300  -17.6400
            81  C1x C    35.7700  -18.3400
            82  C1y C    35.7700  -19.6700
            83  C1x C    37.0300  -20.3700
            84  O2a O    34.5100  -20.3700
            85  C1y C    33.3200  -19.6700
            86  C1x C    32.1300  -20.3700
            87  C1y C    30.9400  -19.7400
            88  C1y C    30.9400  -18.3400
            89  O2a O    29.7500  -17.6400
            90  C1y C    28.4900  -18.3400
            91  C1x C    27.3000  -17.6400
            92  C1y C    26.1100  -18.3400
            93  C1y C    26.1100  -19.6700
            94  O2a O    24.9200  -20.3700
            95  C1y C    23.7300  -19.6700
            96  O2x O    23.7300  -18.2700
            97  C1y C    22.4700  -17.6400
            98  C1y C    21.2100  -18.3400
            99  O2a O    20.0200  -17.6400
            100 C1a C    18.8300  -18.3400
            101 C1y C    21.2100  -19.6700
            102 C1x C    22.5400  -20.3700
            103 O1a O    20.0200  -20.3700
            104 C1a C    22.4700  -16.2400
            105 C1y C    27.3000  -20.3700
            106 O2x O    28.4900  -19.6700
            107 C1a C    27.3000  -21.7700
            108 O1a O    24.9200  -17.6400
            109 C1y C    32.1300  -17.6400
            110 O2x O    33.3200  -18.3400
            111 C1a C    32.1300  -16.2400
            112 O1a O    29.7500  -20.3700
            113 C1a C    38.2200  -16.9400
            114 O1a O    40.6000  -14.1400
            115 C1a C    41.7900  -14.9100
            116 O1a O    41.7900  -19.0400
BOND        129
            1     1   2 2
            2     2   3 1
            3     2   4 1
            4     5   6 1
            5     5   7 1
            6     5   8 1
            7     5   9 1 #Up
            8     6  10 1
            9     6  11 1
            10    6  12 1 #Up
            11    7  13 1
            12    7  14 1
            13    8  15 1
            14   10  16 1
            15   11  17 1
            16   11  18 1 #Up
            17   13  19 1
            18   14  20 1
            19   16  21 1
            20   16  22 2
            21   19  23 1
            22   19  24 1
            23   19  25 1 #Up
            24   21  26 1
            25   22  27 1
            26   23  28 1
            27   24  29 1
            28   27  30 2
            29   28  31 1
            30   31  32 1 #Up
            31   33  32 1 #Up
            32   33  34 1
            33   33  35 1
            34   34  36 1
            35   35  37 1
            36   36  38 1
            37   36  39 1 #Down
            38   37  40 1 #Up
            39   38  41 1 #Down
            40   42  41 1 #Down
            41   42  43 1
            42   42  44 1
            43   43  45 1
            44   44  46 1
            45   45  47 1
            46   45  48 1 #Up
            47   46  49 1 #Down
            48   47  50 1 #Up
            49   51  50 1 #Up
            50   51  52 1
            51   51  53 1
            52   52  54 1
            53   53  55 1
            54   54  56 1
            55   54  57 1 #Up
            56   55  58 1 #Down
            57   56  59 1 #Down
            58   10  15 1
            59   13  17 1
            60   20  23 1
            61   26  27 1
            62   29  31 1
            63   37  38 1
            64   46  47 1
            65   55  56 1
            66   59  60 1
            67   61  62 1
            68   61  75 1
            69   61  71 1
            70   61 116 1 #Up
            71   62  63 1
            72   62  72 1
            73   62 115 1 #Up
            74   75  74 1
            75   75  76 1
            76   71  70 1
            77   63  64 1
            78   72  73 1
            79   72 114 1 #Up
            80   74  79 1
            81   76  77 1
            82   64  65 1
            83   64  68 2
            84   79  78 1
            85   79  80 1
            86   79 113 1 #Up
            87   65  66 1
            88   68  67 1
            89   78  83 1
            90   80  81 1
            91   67  69 2
            92   83  82 1
            93   82  84 1 #Up
            94   85  84 1 #Up
            95   85  86 1
            96   85 110 1
            97   86  87 1
            98  110 109 1
            99   87  88 1
            100  87 112 1 #Down
            101 109 111 1 #Up
            102  88  89 1 #Down
            103  90  89 1 #Down
            104  90  91 1
            105  90 106 1
            106  91  92 1
            107 106 105 1
            108  92  93 1
            109  92 108 1 #Up
            110 105 107 1 #Down
            111  93  94 1 #Up
            112  95  94 1 #Up
            113  95  96 1
            114  95 102 1
            115  96  97 1
            116 102 101 1
            117  97  98 1
            118  97 104 1 #Up
            119 101 103 1 #Down
            120  98  99 1 #Down
            121  63  70 1
            122  74  73 1
            123  77  78 1
            124  66  67 1
            125  81  82 1
            126 109  88 1
            127 105  93 1
            128 101  98 1
            129  99 100 1
BRACKET     1    17.1500  -22.4700   17.1500  -11.4100
            1    46.7600  -11.4100   46.7600  -22.4700
            1  2
 ORIGINAL  1    5   6  10  16  21  26  27  22  30  15   8  63  11  17  13   7
            1   14  20  23  19  24  29  31  28  32  33  34  36  38  41  42  43
            1   45  47  50  51  52  54  56  59  64  55  53  58  57  46  44  49
            1   48  37  35  40  39  25  62  60  61  18  12   9
 REPEAT    1   65  66  67  68  69  70  71  72  73  74  75  76  77  78  79  80
            1   81  82  83  84  85  86  87  88  89  90  91  92  93  94  95  96
            1   97  98  99 100 101 102 103 104 105 106 107 108 109 110 111 112
            1  113 114 115 116 117 118 119 120 121 122 123 124

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