KEGG   DRUG: AcetyldigoxinHelp
Entry
D07555                      Drug                                   

Name
Acetyldigoxin;
Cedigossima (TN)
Formula
C43H66O15
Exact mass
822.4402
Mol weight
822.9751
Structure
Mol fileKCF fileDB search
Simcomp 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
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
     C01AA02 Acetyldigoxin
      D07555  Acetyldigoxin
Target-based classification of drugs [BR:br08310]
 Enzymes
  Hydrolases (EC3)
   ATPase
    ATP1A
     D07555  Acetyldigoxin
BRITE hierarchy
Other DBs
CAS: 5511-98-8
PubChem: 51091876
ChEMBL: CHEMBL2074725
LigandBox: D07555
NIKKAJI: J20.611C
KCF data Show

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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