KEGG   COMPOUND: C06955Help
Entry
C06955                      Compound                               

Name
Digitoxin
Formula
C41H64O13
Exact mass
764.4347
Mol weight
764.9391
Structure
Mol fileKCF fileDB searchJmolKegDraw
Remark
Same as: 
Brite
Compounds with biological roles [BR:br08001]
 Steroids
  23-Carbon atoms
   Cardanolide derivatives
    C06955  Digitoxin
Lipids [BR:br08002]
 ST  Sterol Lipids
  ST01 Sterols
   ST0112 Cardanolides and derivatives
    C06955  Digitoxin
Phytochemical compounds [BR:br08003]
 Terpenoids
  Steroids
   Cardanolide
    C06955  Digitoxin
Natural toxins [BR:br08009]
 Phytotoxins
  Glycosides
   Cardiac glycosides
    C06955  Digitoxin
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
   sodium/potassium-transporting ATPase
    Digitoxin
     D00297  Digitoxin (JP17/USP/INN)
Cytochrome P450 interactions [BR:br08309]
 CYP substrates
  CYP3A
   Digitoxin
    D00297  Digitoxin (JP17/USP/INN)
 Transporter substrates
  ABCB1
   Digitoxin
    D00297  Digitoxin (JP17/USP/INN)
Drugs listed in the Japanese Pharmacopoeia [BR:br08311]
 Chemicals
  D00297  Digitoxin
  D00297  Digitoxin tablets
Phytochemicals used as drugs [BR:br08306]
 Terpenoids
  Triterpenoids (C30) and related compounds
   D00297  Digitoxin (JP15/USP/INN)
BRITE hierarchy
Other DBs
CAS: 
71-63-6
PubChem: 
ChEBI: 
LIPIDMAPS: 
KNApSAcK: 
3DMET: 
NIKKAJI: 
KCF data Show

ATOM        54
            1   C2y C    39.6321  -23.1111
            2   C2x C    40.9878  -23.1106
            3   C7x C    41.4048  -21.8237
            4   O7x O    40.3054  -21.0232
            5   C1x C    39.2140  -21.8247
            6   C1z C    38.4445  -26.4882
            7   C1y C    37.2534  -27.1683
            8   C1z C    38.4562  -25.1289
            9   C1x C    40.7960  -26.4486
            10  O1a O    38.4781  -28.0519
            11  C1y C    36.0929  -26.4707
            12  C1x C    37.2534  -28.5217
            13  C1y C    39.6412  -24.4673
            14  C1x C    37.2838  -24.4429
            15  C1a C    38.4748  -23.6797
            16  C1x C    40.8204  -25.1652
            17  C1z C    34.8319  -27.1625
            18  C1x C    36.0988  -25.1173
            19  C1x C    36.0800  -29.2196
            20  C1y C    34.8890  -28.5217
            21  C1x C    33.7226  -26.4707
            22  C1a C    34.9557  -25.6222
            23  C1x C    33.7226  -29.2137
            24  C1x C    32.5259  -27.1625
            25  C1y C    32.5259  -28.5217
            26  O2a O    31.3524  -29.2196
            27  C1y C    29.9756  -28.5160
            28  C1x C    28.7964  -29.1949
            29  O2x O    29.9756  -27.1497
            30  C1y C    27.6114  -28.5160
            31  C1y C    28.7964  -26.4648
            32  C1y C    27.6114  -27.1497
            33  O1a O    26.4260  -29.1949
            34  C1a C    28.7964  -25.0868
            35  O2a O    26.3725  -26.3983
            36  C1y C    25.0727  -27.1497
            37  C1x C    23.8948  -26.4648
            38  O2x O    25.0727  -28.5160
            39  C1y C    22.7096  -27.1497
            40  C1y C    23.8948  -29.1949
            41  C1y C    22.7096  -28.5160
            42  O1a O    21.5244  -26.4519
            43  C1a C    23.9005  -30.5672
            44  O2a O    21.6027  -29.2850
            45  C1y C    20.3393  -28.5160
            46  C1x C    19.1600  -29.1949
            47  O2x O    20.3393  -27.1497
            48  C1y C    17.9882  -28.5160
            49  C1y C    19.1600  -26.4648
            50  C1y C    17.9882  -27.1497
            51  O1a O    16.8120  -29.1949
            52  C1a C    19.1600  -25.0868
            53  O1a O    16.8120  -26.4648
            54  O6a O    42.7053  -21.4619
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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