KEGG   DRUG: G-Strophanthin
Entry
D00112                      Drug                                   
Name
G-Strophanthin (JAN);
Ouabain octahydrate
Formula
C29H44O12. 8H2O
Exact mass
728.3678
Mol weight
728.7747
Structure
Simcomp
Source
Strophanthus gratus [TAX:141614]
Class
Cardiovascular agent
 DG01703  Cardiotonic
  DG01698  Cardiac glycoside
   DG01743  Strophantus glycoside
Remark
ATC code: C01AC01
Efficacy
Cardiotonic
Comment
Cardiotonic glycosides
Target
ATP1A [HSA:476 477 478 480] [KO:K01539]
  Pathway
hsa04260  Cardiac muscle contraction
hsa04261  Adrenergic signaling in cardiomyocytes
Interaction
Structure map
map07233  Ion transporter inhibitors
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 C CARDIOVASCULAR SYSTEM
  C01 CARDIAC THERAPY
   C01A CARDIAC GLYCOSIDES
    C01AC Strophantus glycosides
     C01AC01 G-strophanthin
      D00112  G-Strophanthin (JAN)
Drug groups [BR:br08330]
 Cardiovascular agent
  DG01703  Cardiotonic
   DG01698  Cardiac glycoside
    DG01743  Strophantus glycoside
     D00112  G-Strophanthin
Target-based classification of drugs [BR:br08310]
 Enzymes
  Hydrolases (EC3)
   ATPase
    ATP1A
     D00112  G-Strophanthin (JAN)
Other DBs
CAS: 11018-89-6
PubChem: 7847180
ChEBI: 472805
LigandBox: D00112
LinkDB
KCF data

ATOM        49
            1   C1z C    18.7852  -16.0838
            2   C1y C    19.9750  -15.3840
            3   C1z C    18.7852  -17.4602
            4   C1y C    17.5896  -15.4016
            5   C1b C    18.7794  -14.7134
            6   C1y C    21.1823  -16.0664
            7   C1y C    19.9517  -14.0309
            8   C1x C    19.9867  -18.1483
            9   C1x C    17.5896  -18.1543
            10  O1a O    18.7794  -18.8249
            11  C1x C    16.4057  -16.0838
            12  O1a O    16.2599  -15.0399
            13  O1a O    17.5956  -14.0368
            14  C1z C    22.3893  -15.3607
            15  C1x C    21.1646  -17.4018
            16  C1x C    21.1763  -13.2786
            17  O1a O    18.8317  -13.1567
            18  C1y C    16.4057  -17.4602
            19  C1z C    22.3952  -13.9726
            20  C1x C    24.8330  -15.3142
            21  O1a O    22.3893  -16.7195
            22  O2a O    15.2218  -18.1310
            23  C1y C    23.6082  -13.2553
            24  C1a C    22.3893  -12.6021
            25  C1x C    24.8271  -13.9726
            26  C1y C    14.0322  -18.8249
            27  C2y C    23.6082  -11.9080
            28  C1y C    14.0322  -20.2070
            29  O2x O    12.8424  -18.1367
            30  C1x C    23.1767  -10.5726
            31  C2x C    25.0080  -11.9080
            32  C1y C    12.8424  -20.8952
            33  O1a O    15.2218  -20.8777
            34  C1y C    11.6584  -18.8249
            35  O7x O    24.3080   -9.7503
            36  C7x C    25.4453  -10.5726
            37  C1y C    11.6584  -20.2070
            38  O1a O    12.8424  -22.2658
            39  C1a C    10.4746  -18.1367
            40  O6a O    26.7866  -10.1352
            41  O1a O    10.4746  -20.8777
            42  O0  O    24.5000  -21.2100
            43  O0  O    24.5000  -21.2100
            44  O0  O    24.5000  -21.2100
            45  O0  O    24.5000  -21.2100
            46  O0  O    24.5000  -21.2100
            47  O0  O    24.5000  -21.2100
            48  O0  O    24.5000  -21.2100
            49  O0  O    24.5000  -21.2100
BOND        46
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     3  10 1 #Up
            10    4  11 1
            11    4  12 1 #Up
            12    5  13 1
            13    6  14 1
            14    6  15 1
            15    7  16 1
            16    7  17 1 #Down
            17    9  18 1
            18   14  19 1
            19   14  20 1
            20   14  21 1 #Up
            21   18  22 1 #Up
            22   19  23 1
            23   19  24 1 #Up
            24   20  25 1
            25   26  22 1 #Up
            26   23  27 1
            27   26  28 1
            28   26  29 1
            29   27  30 1
            30   27  31 2
            31   28  32 1
            32   28  33 1 #Down
            33   29  34 1
            34   30  35 1
            35   31  36 1
            36   32  37 1
            37   32  38 1 #Down
            38   34  39 1 #Down
            39   36  40 2
            40   37  41 1 #Up
            41    8  15 1
            42   11  18 1
            43   16  19 1
            44   23  25 1
            45   34  37 1
            46   35  36 1
BRACKET     1    22.2600  -22.2600   22.2600  -20.2300
            1    25.5500  -20.2300   25.5500  -22.2600
            1  8
 ORIGINAL  1   45
 REPEAT    1   46  47  48  49  50  51  52

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