KEGG   DRUG: Acetyldigoxin
Entry
D07555                      Drug                                   
Name
Acetyldigoxin;
Cedigossima (TN)
Formula
C43H66O15
Exact mass
822.4402
Mol weight
822.9751
Structure
Simcomp
Class
Cardiovascular agent
 DG01703  Cardiotonic
  DG01698  Cardiac glycoside
   DG01697  Digitalis cardiac glycoside
Remark
Same as: C22189
ATC code: C01AA02
Efficacy
Cardiotonic
Comment
Digitalis glycoside
Target
ATP1A [HSA:476 477 478 480] [KO:K01539]
  Pathway
hsa04260  Cardiac muscle contraction
hsa04261  Adrenergic signaling in cardiomyocytes
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
     C01AA02 Acetyldigoxin
      D07555  Acetyldigoxin
Drug groups [BR:br08330]
 Cardiovascular agent
  DG01703  Cardiotonic
   DG01698  Cardiac glycoside
    DG01697  Digitalis cardiac glycoside
     D07555  Acetyldigoxin
Target-based classification of drugs [BR:br08310]
 Enzymes
  Hydrolases (EC3)
   ATPase
    ATP1A
     D07555  Acetyldigoxin
Other DBs
CAS: 5511-98-8
PubChem: 51091876
LigandBox: D07555
NIKKAJI: J20.611C
LinkDB
KCF data

ATOM        58
            1   O2a O    21.1400  -19.5300
            2   C1y C    22.3300  -18.7600
            3   C1x C    23.5200  -19.4600
            4   C1y C    24.7100  -18.7600
            5   C1z C    24.7100  -17.3600
            6   C1x C    23.5200  -16.6600
            7   C1x C    22.3300  -17.3600
            8   C1x C    25.9700  -19.4600
            9   C1x C    27.1600  -18.7600
            10  C1y C    27.1600  -17.3600
            11  C1y C    25.9700  -16.6600
            12  C1z C    28.3500  -16.6600
            13  C1z C    28.3500  -15.2600
            14  C1y C    27.1600  -14.5600
            15  C1x C    25.9700  -15.2600
            16  C1a C    28.3500  -13.8600
            17  O1a O    28.3500  -18.0600
            18  C1a C    24.7100  -15.9600
            19  C1y C    19.8800  -18.9000
            20  O2x O    19.8800  -17.5000
            21  C1y C    18.5500  -16.8000
            22  C1y C    17.3600  -17.5000
            23  C1y C    17.3600  -18.9000
            24  C1x C    18.5500  -19.6000
            25  O2a O    16.1700  -16.8000
            26  C1y C    14.9800  -17.5000
            27  O2x O    14.9800  -18.9000
            28  O1a O    16.1700  -19.6000
            29  C1x C    13.7200  -16.8000
            30  C1y C    12.5300  -17.5000
            31  C1y C    12.5300  -18.9000
            32  C1y C    13.7200  -19.6000
            33  O1a O    11.3400  -16.8000
            34  O2x O    10.0800  -17.5000
            35  C1y C    10.0800  -18.9000
            36  O2a O    11.3400  -19.6000
            37  C1y C     8.8900  -16.8000
            38  C1y C     7.7000  -17.5000
            39  C1y C     7.7000  -18.9000
            40  C1x C     8.8900  -19.6000
            41  O1a O     6.4400  -16.8000
            42  O7a O     6.4400  -19.6000
            43  C1a C    18.5500  -15.4000
            44  C1a C    13.7200  -21.0000
            45  C1a C     8.8900  -15.4000
            46  O1a O    27.1600  -13.1600
            47  C7a C     5.1800  -18.9000
            48  C1a C     3.9900  -19.6000
            49  C1x C    30.8000  -16.6600
            50  C1x C    30.8000  -15.2600
            51  C1y C    29.5400  -14.5600
            52  C2y C    29.5400  -13.1600
            53  C2x C    31.0100  -13.1600
            54  C7x C    31.4300  -11.8300
            55  O7x O    30.3100  -10.9900
            56  C1x C    29.1900  -11.7600
            57  O6a O    32.7600  -11.4100
            58  O6a O     5.1628  -17.5001
BOND        65
            1     2   1 1 #Up
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     2   7 1
            8     4   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12    5  11 1
            13   10  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   11  15 1
            18   13  16 1 #Up
            19   12  17 1 #Up
            20    5  18 1 #Up
            21   19   1 1 #Up
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   19  24 1
            28   22  25 1 #Down
            29   26  25 1 #Down
            30   26  27 1
            31   23  28 1 #Down
            32   26  29 1
            33   29  30 1
            34   30  31 1
            35   31  32 1
            36   27  32 1
            37   30  33 1 #Up
            38   34  35 1
            39   35  36 1 #Up
            40   31  36 1 #Up
            41   34  37 1
            42   37  38 1
            43   38  39 1
            44   39  40 1
            45   35  40 1
            46   38  41 1 #Down
            47   39  42 1 #Down
            48   21  43 1 #Up
            49   32  44 1 #Down
            50   37  45 1 #Up
            51   14  46 1 #Up
            52   42  47 1
            53   47  48 1
            54   12  49 1
            55   49  50 1
            56   50  51 1
            57   13  51 1
            58   51  52 1 #Up
            59   52  53 2
            60   53  54 1
            61   54  55 1
            62   55  56 1
            63   54  57 2
            64   52  56 1
            65   47  58 2

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KEGG   DRUG: beta-Acetyldigoxin
Entry
D07556                      Drug                                   
Name
beta-Acetyldigoxin;
Acetyldigoxin beta isomer;
Corotal (TN)
Formula
C43H66O15
Exact mass
822.4402
Mol weight
822.9751
Structure
Simcomp
Class
Cardiovascular agent
 DG01703  Cardiotonic
  DG01698  Cardiac glycoside
   DG01697  Digitalis cardiac glycoside
Remark
Same as: C22190
Efficacy
Cardiotonic
Comment
Digitalis glycoside
Target
ATP1A [HSA:476 477 478 480] [KO:K01539]
  Pathway
hsa04260  Cardiac muscle contraction
hsa04261  Adrenergic signaling in cardiomyocytes
Interaction
Structure map
map07233  Ion transporter inhibitors
Brite
Drug groups [BR:br08330]
 Cardiovascular agent
  DG01703  Cardiotonic
   DG01698  Cardiac glycoside
    DG01697  Digitalis cardiac glycoside
     D07556  beta-Acetyldigoxin
Target-based classification of drugs [BR:br08310]
 Enzymes
  Hydrolases (EC3)
   ATPase
    ATP1A
     D07556  beta-Acetyldigoxin
Other DBs
CAS: 5355-48-6
PubChem: 51091877
LigandBox: D07556
NIKKAJI: J15.710D
LinkDB
KCF data

ATOM        58
            1   O2a O    31.2751  -20.3439
            2   C1y C    32.4675  -19.5723
            3   C1x C    33.6600  -20.2737
            4   C1y C    34.8524  -19.5723
            5   C1z C    34.8524  -18.1694
            6   C1x C    33.6600  -17.4680
            7   C1x C    32.4675  -18.1694
            8   C1x C    36.1150  -20.2737
            9   C1x C    37.3074  -19.5723
            10  C1y C    37.3074  -18.1694
            11  C1y C    36.1150  -17.4680
            12  C1z C    38.4999  -17.4680
            13  C1z C    38.4999  -16.0651
            14  C1y C    37.3074  -15.3636
            15  C1x C    36.1150  -16.0651
            16  C1x C    39.8326  -17.8888
            17  C1x C    40.6743  -16.7665
            18  C1y C    39.8326  -15.6442
            19  C2y C    40.2535  -14.3115
            20  C2x C    41.7265  -14.3115
            21  C7x C    42.1474  -12.9788
            22  O7x O    41.0251  -12.1370
            23  C1x C    39.9028  -12.9086
            24  O6a O    43.4801  -12.5579
            25  C1a C    38.4999  -14.6622
            26  O1a O    38.4999  -18.8708
            27  C1a C    34.8524  -16.7665
            28  C1y C    30.0124  -19.7126
            29  O2x O    30.0124  -18.3097
            30  C1y C    28.6796  -17.6083
            31  C1y C    27.4872  -18.3097
            32  C1y C    27.4872  -19.7126
            33  C1x C    28.6796  -20.4140
            34  O2a O    26.2947  -17.6083
            35  C1y C    25.1023  -18.3097
            36  O2x O    25.1023  -19.7126
            37  O1a O    26.2947  -20.4140
            38  C1x C    23.8397  -17.6083
            39  C1y C    22.6472  -18.3097
            40  C1y C    22.6472  -19.7126
            41  C1y C    23.8397  -20.4140
            42  O1a O    21.4548  -17.3983
            43  O2x O    20.1922  -18.3097
            44  C1y C    20.1922  -19.7126
            45  O2a O    21.4548  -20.4140
            46  C1y C    18.9998  -17.6083
            47  C1y C    17.8073  -18.3097
            48  C1y C    17.8073  -19.7126
            49  C1x C    18.9998  -20.4140
            50  C1a C    28.6796  -16.2054
            51  C1a C    23.8397  -21.8169
            52  C1a C    18.9998  -16.2054
            53  O1a O    37.3074  -13.9608
            54  O7a O    16.5895  -17.6132
            55  O1a O    16.5895  -20.4091
            56  C7a C    15.3987  -18.3074
            57  C1a C    14.1998  -17.6218
            58  O6a O    15.4044  -19.5020
BOND        65
            1     2   1 1 #Up
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     2   7 1
            8     4   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12    5  11 1
            13   10  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   11  15 1
            18   12  16 1
            19   16  17 1
            20   17  18 1
            21   13  18 1
            22   18  19 1 #Up
            23   19  20 2
            24   20  21 1
            25   21  22 1
            26   22  23 1
            27   19  23 1
            28   21  24 2
            29   13  25 1 #Up
            30   12  26 1 #Up
            31    5  27 1 #Up
            32   28   1 1 #Up
            33   28  29 1
            34   29  30 1
            35   30  31 1
            36   31  32 1
            37   32  33 1
            38   28  33 1
            39   31  34 1 #Down
            40   35  34 1 #Down
            41   35  36 1
            42   32  37 1 #Down
            43   35  38 1
            44   38  39 1
            45   39  40 1
            46   40  41 1
            47   36  41 1
            48   39  42 1 #Up
            49   43  44 1
            50   44  45 1 #Up
            51   40  45 1 #Up
            52   43  46 1
            53   46  47 1
            54   47  48 1
            55   48  49 1
            56   44  49 1
            57   30  50 1 #Up
            58   41  51 1 #Down
            59   46  52 1 #Up
            60   14  53 1 #Up
            61   47  54 1 #Down
            62   48  55 1 #Down
            63   54  56 1
            64   56  57 1
            65   56  58 2

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