KEGG   DRUG: DigitoxinHelp
Entry
D00297                      Drug                                   

Name
Digitoxin (JP17/USP/INN);
Crystodigin (TN)
Formula
C41H64O13
Exact mass
764.4347
Mol weight
764.9391
Structure
Mol fileKCF fileDB searchJmolKegDraw
Simcomp SIMCOMP
Source
Digitalis purpurea [TAX:4164]
Class
Cardiovascular agent
 DG01703  Cardiotonic
  DG01698  Cardiac glycoside
   DG01697  Digitalis cardiac glycoside
Transporter substrate
 DG01665  P-glycoprotein substrate
Remark
Same as: C06955
ATC code: C01AA04
Efficacy
Cardiotonic
Comment
First extracted from the leaves of Digitalis purpurea [TAX:4164]
Digitalis glycoside
Target
ATP1A [HSA:476 477 478 480] [KO:K01539]
  Pathway
hsa04260  Cardiac muscle contraction
hsa04261  Adrenergic signaling in cardiomyocytes
Metabolism
Enzyme: CYP3A [HSA:1576 1577 1551]
Transporter: ABCB1 [HSA:5243]
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
     C01AA04 Digitoxin
      D00297  Digitoxin (JP17/USP/INN)
Target-based classification of drugs [BR:br08310]
 Enzymes
  Hydrolases (EC3)
   ATPase
    ATP1A
     D00297  Digitoxin (JP17/USP/INN)
Drugs listed in the Japanese Pharmacopoeia [BR:br08311]
 Chemicals
  D00297  Digitoxin
  D00297  Digitoxin tablets
BRITE hierarchy
Other DBs
CAS: 71-63-6
PubChem: 7847363
ChEBI: 28544
ChEMBL: CHEMBL254219
DrugBank: DB01396
LigandBox: D00297
NIKKAJI: J8.586C
LinkDB All DBs
KCF data Show

ATOM        54
            1   C2y C    28.5021  -13.5211
            2   C2x C    29.8578  -13.5206
            3   C7x C    30.2748  -12.2337
            4   O7x O    29.1754  -11.4332
            5   C1x C    28.0840  -12.2347
            6   C1z C    27.3145  -16.8982
            7   C1y C    26.1234  -17.5783
            8   C1z C    27.3262  -15.5389
            9   C1x C    29.6660  -16.8586
            10  O1a O    27.2781  -18.4619
            11  C1y C    24.9629  -16.8807
            12  C1x C    26.1234  -18.9317
            13  C1y C    28.5112  -14.8773
            14  C1x C    26.1538  -14.8529
            15  C1a C    27.2748  -14.0897
            16  C1x C    29.6904  -15.4352
            17  C1z C    23.7019  -17.5725
            18  C1x C    24.9688  -15.5273
            19  C1x C    24.9500  -19.6296
            20  C1y C    23.7590  -18.9317
            21  C1x C    22.5926  -16.8807
            22  C1x C    22.5926  -19.6237
            23  C1x C    21.3959  -17.5725
            24  C1y C    21.3959  -18.9317
            25  O2a O    20.2224  -19.6296
            26  C1y C    18.8456  -18.9260
            27  C1x C    17.6664  -19.6049
            28  O2x O    18.8456  -17.5597
            29  C1y C    16.4814  -18.9260
            30  C1y C    17.6664  -16.8748
            31  C1y C    16.4814  -17.5597
            32  O1a O    15.2960  -19.6049
            33  C1a C    17.6664  -15.4968
            34  O2a O    15.2425  -16.8083
            35  C1y C    13.9427  -17.5597
            36  C1x C    12.7648  -16.8748
            37  O2x O    13.9427  -18.9260
            38  C1y C    11.5796  -17.5597
            39  C1y C    12.7648  -19.6049
            40  C1y C    11.5796  -18.9260
            41  O1a O    10.3944  -16.8619
            42  C1a C    12.7705  -20.9772
            43  O2a O    10.4727  -19.6950
            44  C1y C     9.2093  -18.9260
            45  C1x C     8.0300  -19.6049
            46  O2x O     9.2093  -17.5597
            47  C1y C     6.8582  -18.9260
            48  C1y C     8.0300  -16.8748
            49  C1y C     6.8582  -17.5597
            50  O1a O     5.6820  -19.6049
            51  C1a C     8.0300  -15.4968
            52  O1a O     5.6820  -16.8748
            53  O6a O    31.5753  -11.8719
            54  C1a C    23.7019  -16.1725
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   20  22 1
            20   21  23 1
            21   22  24 1
            22   24  25 1 #Up
            23   26  25 1 #Up
            24   26  27 1
            25   26  28 1
            26   27  29 1
            27   28  30 1
            28   29  31 1
            29   29  32 1 #Down
            30   30  33 1 #Up
            31   31  34 1 #Down
            32   35  34 1 #Down
            33   35  36 1
            34   35  37 1
            35   36  38 1
            36   37  39 1
            37   38  40 1
            38   38  41 1 #Up
            39   39  42 1 #Down
            40   40  43 1 #Up
            41   44  43 1 #Up
            42   44  45 1
            43   44  46 1
            44   45  47 1
            45   46  48 1
            46   47  49 1
            47   47  50 1 #Down
            48   48  51 1 #Up
            49   49  52 1 #Down
            50   13  16 1
            51   14  18 1
            52   19  20 1
            53   23  24 1
            54   30  31 1
            55   39  40 1
            56   48  49 1
            57    3   4 1
            58   13   1 1 #Up
            59    4   5 1
            60    3  53 2
            61   17  54 1 #Up

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