KEGG   DRUG: Acetyldigitoxin
Entry
D06881                      Drug                                   

Name
Acetyldigitoxin (INN);
Acylanid (TN)
Formula
C43H66O14
Exact mass
806.4453
Mol weight
806.9757
Structure
Simcomp
Class
Cardiovascular agent
 DG01703  Cardiotonic
  DG01698  Cardiac glycoside
   DG01697  Digitalis cardiac glycoside
Remark
Same as: C22191
ATC code: C01AA01
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
     C01AA01 Acetyldigitoxin
      D06881  Acetyldigitoxin (INN)
Target-based classification of drugs [BR:br08310]
 Enzymes
  Hydrolases (EC3)
   ATPase
    ATP1A
     D06881  Acetyldigitoxin (INN)
Other DBs
CAS: 1111-39-3
PubChem: 49661781
ChEBI: 53773
ChEMBL: CHEMBL3545057
DrugBank: DB00511
LigandBox: D06881
NIKKAJI: J217.225I
LinkDB
KCF data

ATOM        57
            1   C1y C    10.4830  -19.0221
            2   O2x O    10.4824  -17.6204
            3   C1y C     9.2823  -16.9282
            4   C1y C     8.0828  -17.6214
            5   C1y C     8.0833  -19.0231
            6   C1x C     9.2834  -19.7154
            7   C1y C    15.2675  -17.6114
            8   C1x C    14.0917  -16.9326
            9   C1y C    12.8919  -17.6255
            10  C1y C    12.8919  -19.0109
            11  C1y C    14.0677  -19.6897
            12  O2x O    15.2676  -18.9969
            13  C1y C    20.0464  -19.0156
            14  O2x O    20.0464  -17.6203
            15  C1y C    18.8465  -16.9276
            16  C1y C    17.6467  -17.6204
            17  C1y C    17.6467  -19.0157
            18  C1x C    18.8466  -19.7084
            19  C1x C    26.0319  -15.5419
            20  C1y C    26.0319  -16.9273
            21  C1y C    27.2318  -17.6200
            22  C1z C    28.4317  -16.9273
            23  C1z C    28.4317  -15.5419
            24  C1x C    27.2318  -14.8492
            25  C1x C    30.8313  -16.9273
            26  C1x C    30.8313  -15.5419
            27  C1y C    29.6315  -14.8492
            28  C1z C    24.8321  -17.6200
            29  C1y C    24.8321  -19.0055
            30  C1x C    26.0319  -19.6982
            31  C1x C    27.2318  -19.0055
            32  C1x C    23.6322  -16.9273
            33  C1x C    22.4324  -17.6200
            34  C1y C    22.4324  -19.0055
            35  C1x C    23.6322  -19.6982
            36  C2y C    29.6315  -13.4637
            37  C2x C    31.0195  -13.4390
            38  C7x C    31.4261  -12.1123
            39  O7x O    30.2900  -11.3155
            40  C1x C    29.1812  -12.1498
            41  O6a O    32.7550  -11.6562
            42  C1a C    28.4317  -14.1566
            43  O1a O    28.4265  -18.3122
            44  C1a C    24.8321  -16.2347
            45  O2a O    21.2305  -19.6994
            46  C1a C    18.8464  -15.5420
            47  O1a O    16.4537  -19.7046
            48  O2a O    16.4491  -16.9290
            49  C1a C    14.0679  -21.0836
            50  O2a O    11.6782  -19.7120
            51  O1a O    11.6732  -16.9219
            52  C1a C     9.2818  -15.5420
            53  O1a O     6.8876  -16.9319
            54  O7a O     6.8964  -19.7088
            55  C7a C     5.7039  -19.0207
            56  O6a O     4.5340  -19.6967
            57  C1a C     5.7032  -17.6204
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 #Up
            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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