KEGG   DRUG: AcetyldigitoxinHelp
Entry
D06881                      Drug                                   

Name
Acetyldigitoxin (INN);
Acylanid (TN)
Formula
C43H66O14
Exact mass
806.4453
Mol weight
806.9757
Structure
Mol fileKCF fileDB searchJmolKegDraw
Simcomp SIMCOMP
Class
Cardiovascular agent
 DG01703  Cardiotonic
  DG01698  Cardiac glycoside
   DG01697  Digitalis cardiac glycoside
Remark
ATC code: 
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
     C01AA01 Acetyldigitoxin
      D06881  Acetyldigitoxin (INN)
Target-based classification of drugs [BR:br08310]
 Enzymes
  Hydrolases
   sodium/potassium-transporting ATPase
    Acetyldigitoxin
     D06881  Acetyldigitoxin (INN)
BRITE hierarchy
Other DBs
CAS: 
1111-39-3
PubChem: 
ChEBI: 
ChEMBL: 
DrugBank: 
LigandBox: 
NIKKAJI: 
KCF data Show

ATOM        57
            1   C1y C     9.0130  -19.7222
            2   O2x O     9.0124  -18.3205
            3   C1y C     7.8123  -17.6283
            4   C1y C     6.6128  -18.3215
            5   C1y C     6.6133  -19.7232
            6   C1x C     7.8134  -20.4155
            7   C1y C    13.7975  -18.3115
            8   C1x C    12.6217  -17.6327
            9   C1y C    11.4219  -18.3256
            10  C1y C    11.4219  -19.7110
            11  C1y C    12.5977  -20.3898
            12  O2x O    13.7976  -19.6970
            13  C1y C    18.5765  -19.7157
            14  O2x O    18.5765  -18.3204
            15  C1y C    17.3766  -17.6277
            16  C1y C    16.1767  -18.3205
            17  C1y C    16.1767  -19.7158
            18  C1x C    17.3767  -20.4085
            19  C1x C    24.5620  -16.2419
            20  C1y C    24.5620  -17.6274
            21  C1y C    25.7619  -18.3201
            22  C1z C    26.9618  -17.6274
            23  C1z C    26.9618  -16.2419
            24  C1x C    25.7619  -15.5492
            25  C1x C    29.3614  -17.6274
            26  C1x C    29.3614  -16.2419
            27  C1y C    28.1616  -15.5492
            28  C1z C    23.3622  -18.3201
            29  C1y C    23.3622  -19.7056
            30  C1x C    24.5620  -20.3983
            31  C1x C    25.7619  -19.7056
            32  C1x C    22.1623  -17.6274
            33  C1x C    20.9625  -18.3201
            34  C1y C    20.9625  -19.7056
            35  C1x C    22.1623  -20.3983
            36  C2y C    28.1616  -14.1637
            37  C2x C    29.5496  -14.1390
            38  C7x C    29.9562  -12.8123
            39  O7x O    28.8201  -12.0155
            40  C1x C    27.7113  -12.8498
            41  O6a O    31.2851  -12.3562
            42  C1a C    26.9618  -14.8566
            43  O1a O    26.9566  -19.0123
            44  C1a C    23.3622  -16.9348
            45  O2a O    19.7606  -20.3995
            46  C1a C    17.3765  -16.2420
            47  O1a O    14.9837  -20.4047
            48  O2a O    14.9791  -17.6291
            49  C1a C    12.5979  -21.7837
            50  O2a O    10.2082  -20.4121
            51  O1a O    10.2032  -17.6220
            52  C1a C     7.8118  -16.2420
            53  O1a O     5.4176  -17.6320
            54  O7a O     5.4264  -20.4089
            55  C7a C     4.2339  -19.7208
            56  O6a O     3.0640  -20.3968
            57  C1a C     4.2332  -18.3205
BOND        64
            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     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12    7  12 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   13  18 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   19  24 1
            25   22  25 1
            26   25  26 1
            27   26  27 1
            28   23  27 1
            29   20  28 1
            30   28  29 1
            31   29  30 1
            32   30  31 1
            33   21  31 1
            34   28  32 1
            35   32  33 1
            36   33  34 1
            37   34  35 1
            38   29  35 1
            39   27  36 1
            40   36  37 2
            41   37  38 1
            42   38  39 1
            43   39  40 1
            44   36  40 1
            45   38  41 2
            46   23  42 1 #Up
            47   22  43 1 #Up
            48   28  44 1 #Up
            49   34  45 1 #Up
            50   13  45 1 #Up
            51   15  46 1 #Up
            52   17  47 1 #Down
            53   16  48 1 #Down
            54    7  48 1 #Down
            55   11  49 1 #Down
            56   10  50 1 #Up
            57    9  51 1 #Up
            58    1  50 1 #Up
            59    3  52 1 #Up
            60    4  53 1 #Down
            61    5  54 1 #Down
            62   54  55 1
            63   55  56 2
            64   55  57 1

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