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 search
Simcomp SIMCOMP
Class
Cardiovascular agent
 DG01703  Cardiotonic
  DG01698  Cardiac glycoside
   DG01697  Digitalis cardiac glycoside
Remark
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
Drug 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)
BRITE hierarchy
Other DBs
CAS: 1111-39-3
PubChem: 49661781
ChEBI: 53773
ChEMBL: CHEMBL3545057
DrugBank: DB00511
LigandBox: D06881
NIKKAJI: J217.225I
LinkDB All DBs
KCF data Show

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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