KEGG   COMPOUND: C22189
Entry
C22189                      Compound                               

Name
Acetyldigoxin
Formula
C43H66O15
Exact mass
822.4402
Mol weight
822.9751
Structure
Remark
Same as: D07555
Brite
Glycosides [BR:br08021]
 O-glycosides
  Cardiac glycosides
   C22189  Acetyldigoxin
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 C CARDIOVASCULAR SYSTEM
  C01 CARDIAC THERAPY
   C01A CARDIAC GLYCOSIDES
    C01AA Digitalis glycosides
     C01AA02 Acetyldigoxin
      D07555  Acetyldigoxin
Target-based classification of drugs [BR:br08310]
 Enzymes
  Hydrolases (EC3)
   ATPase
    ATP1A
     D07555  Acetyldigoxin
Other DBs
PubChem: 405226380
ChEMBL: CHEMBL2074725
LinkDB
KCF data

ATOM        58
            1   O2a O    21.3616  -19.6752
            2   C1y C    22.5562  -18.9725
            3   C1x C    23.7507  -19.6049
            4   C1y C    24.8750  -18.9725
            5   C1z C    24.8750  -17.5672
            6   C1x C    23.7507  -16.8645
            7   C1x C    22.5562  -17.5672
            8   C1x C    26.1398  -19.6049
            9   C1x C    27.3344  -18.9725
            10  C1y C    27.3344  -17.5672
            11  C1y C    26.1398  -16.8645
            12  C1z C    28.5289  -16.8645
            13  C1z C    28.5289  -15.4591
            14  C1y C    27.3344  -14.7565
            15  C1x C    26.1398  -15.4591
            16  C1a C    28.5289  -14.0538
            17  O1a O    28.5289  -18.2698
            18  C1a C    24.8750  -16.1618
            19  C1y C    20.0968  -19.0428
            20  O2x O    20.0968  -17.7077
            21  C1y C    18.8320  -17.0050
            22  C1y C    17.6374  -17.7077
            23  C1y C    17.6374  -19.0428
            24  C1x C    18.8320  -19.7455
            25  O2a O    16.4429  -17.0050
            26  C1y C    15.2483  -17.7077
            27  O2x O    15.2483  -19.0428
            28  O1a O    16.4429  -19.7455
            29  C1x C    13.9835  -17.0050
            30  C1y C    12.8592  -17.7077
            31  C1y C    12.8592  -19.0428
            32  C1y C    13.9835  -19.7455
            33  O1a O    11.6647  -17.0050
            34  O2x O    10.3999  -17.7077
            35  C1y C    10.3999  -19.0428
            36  O2a O    11.6647  -19.7455
            37  C1y C     9.2053  -17.0050
            38  C1y C     8.0810  -17.7077
            39  C1y C     8.0810  -19.0428
            40  C1x C     9.2053  -19.7455
            41  O1a O     6.8162  -17.0050
            42  O7a O     6.8162  -19.7455
            43  C1a C    18.8320  -15.5997
            44  C1a C    13.9835  -21.1508
            45  C1a C     9.2053  -15.5997
            46  O1a O    27.3344  -13.4214
            47  C7a C     5.5514  -19.0428
            48  C1a C     4.3569  -19.7455
            49  C1x C    30.9180  -16.8645
            50  C1x C    30.9180  -15.4591
            51  C1y C    29.7235  -14.7565
            52  C2y C    29.7235  -13.4214
            53  C2x C    31.1288  -13.4214
            54  C7x C    31.5504  -12.0863
            55  O7x O    30.4261  -11.2431
            56  C1x C    29.3721  -12.0160
            57  O6a O    32.8855  -11.6647
            58  O6a O     5.5514  -17.7077
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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