KEGG   DRUG: Diammonium glycyrrhizinate
Entry
D02028                      Drug                                   

Name
Diammonium glycyrrhizinate (JAN)
Formula
C42H62O16. 2NH3
Exact mass
856.4569
Mol weight
856.9931
Structure
Simcomp
Efficacy
Anti-inflammatory
Target
HSD11B1 [HSA:3290] [KO:K15680]
  Pathway
hsa00140  Steroid hormone biosynthesis
Interaction
Brite
Risk category of Japanese OTC drugs [BR:br08312]
 Third-class OTC drugs
  Inorganic and organic chemicals
   Glycyrrhizin
    D02028  Diammonium glycyrrhizinate (JAN)
Target-based classification of drugs [BR:br08310]
 Enzymes
  Oxidoreductases (EC1)
   Dehydrogenases
    HSD11B1
     D02028  Diammonium glycyrrhizinate (JAN)
Other DBs
CAS: 79165-06-3
PubChem: 7849090
LigandBox: D02028
KCF data

ATOM        60
            1   C1y C     3.8341   -7.1142
            2   C1z C     4.5109   -7.4944
            3   C1z C     3.1958   -7.4316
            4   C5x C     3.8306   -6.3435
            5   C1z C     5.1560   -7.0790
            6   C1x C     4.5143   -8.2720
            7   C1a C     5.2016   -7.8918
            8   C1y C     3.1820   -8.2720
            9   C1x C     2.5017   -7.1246
            10  C2x C     4.5040   -5.9565
            11  O5x O     3.1331   -5.9385
            12  C2y C     5.1698   -6.3435
            13  C1x C     5.8467   -7.4909
            14  C1a C     5.6901   -6.5105
            15  C1x C     3.8486   -8.6625
            16  C1z C     2.5128   -8.6694
            17  C1x C     1.8324   -7.5116
            18  C1y C     5.8329   -5.9496
            19  C1x C     6.4918   -7.1908
            20  C1y C     1.8359   -8.2823
            21  C1a C     1.7448   -9.1751
            22  C1a C     2.5128   -9.6009
            23  C1z C     6.5056   -6.3297
            24  C1x C     5.8225   -5.1678
            25  O2a O     0.4684   -9.1648
            26  C1x C     7.1755   -5.9316
            27  C1a C     7.1962   -6.7272
            28  C1z C     6.4918   -4.7738
            29  C1y C     1.7904  -10.8359
            30  C1x C     7.1755   -5.1540
            31  C6a C     7.1824   -4.3721
            32  C1a C     5.9198   -4.2065
            33  C1y C     1.7904  -11.6376
            34  O2x O     2.4879  -10.4309
            35  O6a O     7.8835   -4.7635
            36  O6a O     7.1755   -3.7102
            37  O2a O     1.0997  -12.0392
            38  C1y C     2.4879  -12.0427
            39  C1y C     3.1889  -10.8359
            40  C1y C     0.4056  -12.4401
            41  C1y C     3.1889  -11.6376
            42  O1a O     2.4879  -12.8409
            43  C6a C     3.8831  -10.4309
            44  O2x O    -0.2954  -12.0392
            45  C1y C     0.4056  -13.2460
            46  O1a O     3.8831  -12.0427
            47  O6a O     4.5772  -10.8359
            48  O6a O     3.8796   -9.6292
            49  C1y C    -0.9930  -12.4401
            50  C1y C    -0.2954  -13.6469
            51  O1a O     1.0997  -13.6469
            52  C1y C    -0.9930  -13.2460
            53  C6a C    -1.6802  -12.0392
            54  O1a O    -0.2954  -14.4451
            55  O1a O    -1.6802  -13.6469
            56  O6a O    -2.2935  -12.5587
            57  O6a O    -1.6691  -11.2471
            58  C1a C     3.1917   -6.5458
            59  N0  N     9.6500   -9.5125
            60  N0  N     9.6500   -9.5125
BOND        64
            1     1   3 1
            2     1   4 1
            3     2   5 1
            4     2   6 1
            5     2   7 1 #Up
            6     3   8 1
            7     3   9 1
            8     4  10 1
            9     4  11 2
            10    5  12 1
            11    5  13 1
            12    5  14 1 #Down
            13    6  15 1
            14    8  16 1
            15    9  17 1
            16   12  18 1
            17   13  19 1
            18   16  20 1
            19   16  21 1
            20   16  22 1
            21   18  23 1
            22   18  24 1
            23   20  25 1 #Up
            24   23  26 1
            25   23  27 1 #Up
            26   24  28 1
            27   29  25 1 #Up
            28   26  30 1
            29   28  31 1 #Up
            30   28  32 1 #Down
            31   29  33 1
            32   29  34 1
            33   31  35 1
            34   31  36 2
            35   33  37 1 #Up
            36   33  38 1
            37   34  39 1
            38   40  37 1 #Up
            39   38  41 1
            40   38  42 1 #Down
            41   39  43 1 #Down
            42   40  44 1
            43   40  45 1
            44   41  46 1 #Up
            45   43  47 1
            46   43  48 2
            47   44  49 1
            48   45  50 1
            49   45  51 1 #Down
            50   49  52 1
            51   49  53 1 #Up
            52   50  54 1 #Up
            53   52  55 1 #Down
            54   53  56 1
            55   53  57 2
            56    8  15 1
            57   10  12 2
            58   17  20 1
            59   19  23 1
            60   28  30 1
            61   39  41 1
            62   50  52 1
            63    3  58 1 #Up
            64    1   2 1
BRACKET     1     9.2700  -10.0100    9.2700   -9.0900
            1    10.5100   -9.0900   10.5100  -10.0100
            1  2
 ORIGINAL  1   62
 REPEAT    1   63

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