KEGG   DRUG: D00297Help
Entry
D00297                      Drug                                   
Name
Digitoxin (JP16/USP/INN);
Crystodigin (TN)
Formula
C41H64O13
Exact mass
764.4347
Mol weight
764.9391
Structure
Mol fileKCF fileDB searchJmolKegDraw
Source
Digitalis purpurea [TAX:4164]
Activity
Cardiotonic
Remark
Same as: 
ATC code: 
Comment
First extracted from the leaves of Digitalis purpurea [TAX:4164]
Cardiotonic glycosides
Target
Na+,K+-ATPase inhibitor [HSA:476 477 478 480 23439 481 482 483] [KO:K01539 K01540]
  Pathway
hsa04260  Cardiac muscle contraction  
 
Metabolism
Enzyme: CYP3A [KO:K07424]
Transporter: ABCB1 [HSA:5243]
Interaction
Drug interaction
Structure map
Ion transporter inhibitors
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 C CARDIOVASCULAR SYSTEM
  C01 CARDIAC THERAPY
   C01A CARDIAC GLYCOSIDES
    C01AA Digitalis glycosides
     C01AA04 Digitoxin
      D00297  Digitoxin (JP16/USP/INN)
Target-based classification of drugs [BR:br08310]
 Enzymes
  Hydrolases
   sodium/potassium-transporting ATPase [HSA:476 477 478 480 23439 481 482 483] [KO:K01539 K01540]
    Digitoxin [ATC:C01AA04]
     D00297  Digitoxin (JP16/USP/INN)
BRITE hierarchy
Other DBs
CAS: 
71-63-6
PubChem: 
DrugBank: 
LigandBox: 
NIKKAJI: 
KCF data Show

ATOM        54
            1   C2y C    31.6521  -14.3611
            2   C2x C    33.0078  -14.3606
            3   C7x C    33.4248  -13.0737
            4   O7x O    32.3254  -12.2732
            5   C1x C    31.2340  -13.0747
            6   C1z C    30.4645  -17.7382
            7   C1y C    29.2734  -18.4183
            8   C1z C    30.4762  -16.3789
            9   C1x C    32.8160  -17.7686
            10  O1a O    30.4281  -19.3019
            11  C1y C    28.1129  -17.7207
            12  C1x C    29.2734  -19.7717
            13  C1y C    31.6612  -15.7173
            14  C1x C    29.3038  -15.6929
            15  C1a C    30.4948  -14.9297
            16  C1x C    32.8404  -16.4152
            17  C1z C    26.9219  -18.4125
            18  C1x C    28.1188  -16.3673
            19  C1x C    28.1000  -20.4696
            20  C1y C    26.9090  -19.7717
            21  C1x C    25.7426  -17.7207
            22  C1a C    26.9757  -16.8722
            23  C1x C    25.7426  -20.4637
            24  C1x C    24.5459  -18.4125
            25  C1y C    24.5459  -19.7717
            26  O2a O    23.3724  -20.4696
            27  C1y C    21.9956  -19.7660
            28  C1x C    20.8164  -20.4449
            29  O2x O    21.9956  -18.3997
            30  C1y C    19.6314  -19.7660
            31  C1y C    20.8164  -17.7148
            32  C1y C    19.6314  -18.3997
            33  O1a O    18.4460  -20.4449
            34  C1a C    20.8164  -16.3368
            35  O2a O    18.3925  -17.6483
            36  C1y C    17.0927  -18.3997
            37  C1x C    15.9148  -17.7148
            38  O2x O    17.0927  -19.7660
            39  C1y C    14.7296  -18.3997
            40  C1y C    15.9148  -20.4449
            41  C1y C    14.7296  -19.7660
            42  O1a O    13.5444  -17.7019
            43  C1a C    15.9205  -21.8172
            44  O2a O    13.6227  -20.5350
            45  C1y C    12.3593  -19.7660
            46  C1x C    11.1800  -20.4449
            47  O2x O    12.3593  -18.3997
            48  C1y C    10.0082  -19.7660
            49  C1y C    11.1800  -17.7148
            50  C1y C    10.0082  -18.3997
            51  O1a O     8.8320  -20.4449
            52  C1a C    11.1800  -16.3368
            53  O1a O     8.8320  -17.7148
            54  O6a O    34.7253  -12.7119
BOND        61
            1     5   1 1
            2     1   2 2
            3     2   3 1
            4     6   7 1
            5     6   8 1
            6     6   9 1
            7     6  10 1 #Up
            8     7  11 1
            9     7  12 1
            10    8  13 1
            11    8  14 1
            12    8  15 1 #Up
            13    9  16 1
            14   11  17 1
            15   11  18 1
            16   12  19 1
            17   17  20 1
            18   17  21 1
            19   17  22 1 #Up
            20   20  23 1
            21   21  24 1
            22   23  25 1
            23   25  26 1 #Up
            24   27  26 1 #Up
            25   27  28 1
            26   27  29 1
            27   28  30 1
            28   29  31 1
            29   30  32 1
            30   30  33 1 #Down
            31   31  34 1 #Up
            32   32  35 1 #Down
            33   36  35 1 #Down
            34   36  37 1
            35   36  38 1
            36   37  39 1
            37   38  40 1
            38   39  41 1
            39   39  42 1 #Up
            40   40  43 1 #Down
            41   41  44 1 #Up
            42   45  44 1 #Up
            43   45  46 1
            44   45  47 1
            45   46  48 1
            46   47  49 1
            47   48  50 1
            48   48  51 1 #Down
            49   49  52 1 #Up
            50   50  53 1 #Down
            51   13  16 1
            52   14  18 1
            53   19  20 1
            54   24  25 1
            55   31  32 1
            56   40  41 1
            57   49  50 1
            58    3   4 1
            59   13   1 1
            60    4   5 1
            61    3  54 2

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