COMPOUND: C06956


Entry
C06956                      Compound                               
Name
Digoxin
Formula
C41H64O14
Exact mass
780.4296
Mol weight
780.9385
Structure
Remark
Same as: D00298
Pathway
map04976  Bile secretion
Brite
Compounds with biological roles [BR:br08001]
 Steroids
  23-Carbon atoms
   Cardanolide derivatives
    C06956  Digoxin
Lipids [BR:br08002]
 ST  Sterol lipids
  ST01 Sterols
   ST0112 Cardanolides and derivatives
    C06956  Digoxin
Phytochemical compounds [BR:br08003]
 Terpenoids
  Steroids
   Cardanolide
    C06956  Digoxin
Natural toxins [BR:br08009]
 Phytotoxins
  Glycosides
   Cardiac glycosides
    C06956  Digoxin
Glycosides [BR:br08021]
 O-glycosides
  Cardiac glycosides
   C06956  Digoxin
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 C CARDIOVASCULAR SYSTEM
  C01 CARDIAC THERAPY
   C01A CARDIAC GLYCOSIDES
    C01AA Digitalis glycosides
     C01AA05 Digoxin
      D00298  Digoxin (JP18/USP) <JP/US>
USP drug classification [BR:br08302]
 Cardiovascular Agents
  Antiarrhythmics
   Vaughn Williams-Class V
    Digoxin
     D00298  Digoxin (JP18/USP)
  Cardiovascular Agents, Other
   Digoxin
    D00298  Digoxin (JP18/USP)
Therapeutic category of drugs in Japan [BR:br08301]
 2  Agents affecting individual organs
  21  Cardiovascular agents
   211  Cardiotonics
    2113  Digitalis
     D00298  Digoxin (JP18/USP)
Drug groups [BR:br08330]
 Cardiovascular agent
  DG01703  Cardiotonic
   DG01698  Cardiac glycoside
    DG01697  Digitalis cardiac glycoside
     D00298  Digoxin
  DG01653  Antiarrhythmics
   D00298  Digoxin
 Transporter substrate
  DG01665  ABCB1 substrate
   D00298  Digoxin
Drug classes [BR:br08332]
 Cardiovascular agent
  DG01653  Antiarrhythmics
   D00298  Digoxin
Target-based classification of drugs [BR:br08310]
 Enzymes
  Hydrolases (EC3)
   ATPase
    ATP1A
     D00298  Digoxin (JP18/USP) <JP/US>
Drugs listed in the Japanese Pharmacopoeia [BR:br08311]
 Chemicals
  D00298  Digoxin
  D00298  Digoxin tablets
  D00298  Digoxin injection
Drug metabolizing enzymes and transporters [br08309.html]
 Drug transporters
  D00298
Other DBs
CAS: 20830-75-5
PubChem: 9171
ChEBI: 4551
LIPIDMAPS: LMST01120023
KNApSAcK: C00003618
PDB-CCD: DGX[PDBj]
3DMET: B05234
NIKKAJI: J4.082G
KCF data

ATOM        55
            1   O2a O    31.3316  -18.7733
            2   C1y C    32.5243  -18.0012
            3   C1x C    33.7354  -18.7005
            4   C1y C    34.9465  -18.0012
            5   C1z C    34.9465  -16.6027
            6   C1x C    33.7354  -15.9035
            7   C1x C    32.5243  -16.6027
            8   C1x C    36.1577  -18.7005
            9   C1x C    37.3688  -18.0012
            10  C1y C    37.3688  -16.6027
            11  C1y C    36.1577  -15.9035
            12  C1z C    38.5799  -15.9035
            13  C1z C    38.5799  -14.5050
            14  C1y C    37.3688  -13.8057
            15  C1x C    36.1577  -14.5050
            16  C1x C    39.9100  -16.3356
            17  C1x C    40.7320  -15.2042
            18  C1y C    39.9100  -14.0729
            19  C2y C    40.3487  -12.7213
            20  C2x C    41.7579  -12.7496
            21  C7x C    42.2219  -11.4223
            22  O7x O    41.1031  -10.5709
            23  C1x C    39.9477  -11.3717
            24  O6a O    43.5454  -11.0249
            25  C1a C    38.5799  -13.1065
            26  O1a O    38.5799  -17.3020
            27  C1a C    34.9465  -15.2042
            28  C1y C    30.0807  -18.1338
            29  O2x O    30.0807  -16.7353
            30  C1y C    28.8695  -16.0361
            31  C1y C    27.6584  -16.7353
            32  C1y C    27.6584  -18.1338
            33  C1x C    28.8695  -18.8331
            34  O2a O    26.4473  -16.0361
            35  C1y C    25.2361  -16.7353
            36  O2x O    25.2361  -18.1338
            37  O1a O    26.4473  -18.8331
            38  C1x C    24.0250  -16.0361
            39  C1y C    22.8139  -16.7353
            40  C1y C    22.8139  -18.1338
            41  C1y C    24.0250  -18.8331
            42  O1a O    21.6027  -16.0361
            43  O2x O    20.3916  -16.7353
            44  C1y C    20.3916  -18.1338
            45  O2a O    21.6027  -18.8331
            46  C1y C    19.1805  -16.0361
            47  C1y C    17.9693  -16.7353
            48  C1y C    17.9693  -18.1338
            49  C1x C    19.1805  -18.8331
            50  O1a O    16.7582  -16.0361
            51  O1a O    16.7582  -18.8331
            52  C1a C    28.8692  -14.6184
            53  C1a C    24.0246  -20.2119
            54  C1a C    19.1806  -14.6182
            55  O1a O    37.3688  -12.4057
BOND        62
            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   12  16 1
            19   16  17 1
            20   17  18 1
            21   13  18 1
            22   18  19 1 #Up
            23   19  20 2
            24   20  21 1
            25   21  22 1
            26   22  23 1
            27   19  23 1
            28   21  24 2
            29   13  25 1 #Up
            30   12  26 1 #Up
            31    5  27 1 #Up
            32   28   1 1 #Up
            33   28  29 1
            34   29  30 1
            35   30  31 1
            36   31  32 1
            37   32  33 1
            38   28  33 1
            39   31  34 1 #Down
            40   35  34 1 #Down
            41   35  36 1
            42   32  37 1 #Down
            43   35  38 1
            44   38  39 1
            45   39  40 1
            46   40  41 1
            47   36  41 1
            48   39  42 1 #Up
            49   43  44 1
            50   44  45 1 #Up
            51   40  45 1 #Up
            52   43  46 1
            53   46  47 1
            54   47  48 1
            55   48  49 1
            56   44  49 1
            57   47  50 1 #Down
            58   48  51 1 #Down
            59   30  52 1 #Up
            60   41  53 1 #Down
            61   46  54 1 #Up
            62   14  55 1 #Up

» Japanese version

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Pathway (1)   
   KEGG PATHWAY (1)   
Drug (1)   
   KEGG DRUG (1)   
Chemical substance (13)   
   PubChem (1)   
   ChEBI (1)   
   3DMET (1)   
   HMDB (1)   
   HSDB (1)   
   KNApSAcK (1)   
   LIPIDMAPS (1)   
   MASSBANK (4)   
   NIKKAJI (1)   
   PDB-CCD (1)   
All databases (15)   

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