KEGG   DRUG: Glycyrrhizin
Entry
D00157                      Drug                                   

Name
Glycyrrhizin (JAN);
Glycyrrhizic acid
Formula
C42H62O16
Exact mass
822.4038
Mol weight
822.9321
Structure
Simcomp
Source
Glycyrrhiza glabra [TAX:49827]
Remark
Same as: C02284
ATC code: A05BA08
Efficacy
Anti-ulcerative, Expectorant
Comment
Glycyrrhizin: major constituent of Glycyrrhiza glabra
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 A ALIMENTARY TRACT AND METABOLISM
  A05 BILE AND LIVER THERAPY
   A05B LIVER THERAPY, LIPOTROPICS
    A05BA Liver therapy
     A05BA08 Glycyrrhizic acid
      D00157  Glycyrrhizin (JAN)
Risk category of Japanese OTC drugs [BR:br08312]
 Third-class OTC drugs
  Inorganic and organic chemicals
   Glycyrrhizin
    D00157  Glycyrrhizin (JAN)
Other DBs
CAS: 1405-86-3
PubChem: 7847225
ChEBI: 29807
LigandBox: D00157
NIKKAJI: J1.238F
KCF data

ATOM        58
            1   C1x C    25.3810  -23.1112
            2   C1y C    25.3810  -24.4960
            3   C1z C    26.5802  -25.1884
            4   C1y C    27.7795  -24.4960
            5   C1z C    27.7795  -23.1112
            6   C1x C    26.5802  -22.4188
            7   C1x C    28.9787  -25.1884
            8   C1x C    30.1779  -24.4960
            9   C1z C    30.1779  -23.1112
            10  C1y C    28.9787  -22.4188
            11  C1z C    31.3772  -22.4188
            12  C2y C    31.3772  -21.0341
            13  C2x C    30.1779  -20.3417
            14  C5x C    28.9787  -21.0341
            15  C1x C    32.5764  -23.1112
            16  C1x C    33.7756  -22.4188
            17  C1z C    33.7756  -21.0341
            18  C1y C    32.5764  -20.3417
            19  C1x C    34.9749  -20.3417
            20  C1x C    34.9749  -18.9569
            21  C1z C    33.7756  -18.2645
            22  C1x C    32.5764  -18.9569
            23  O2a O    24.1817  -22.4188
            24  C1y C    22.9824  -23.1112
            25  C1y C    22.9824  -24.4960
            26  O2a O    24.1817  -25.1884
            27  C1y C    21.7832  -22.4188
            28  C1y C    20.5840  -23.1112
            29  C1y C    20.5840  -24.4960
            30  O2x O    21.7832  -25.1884
            31  C6a C    34.9749  -17.5721
            32  O6a O    34.9749  -16.1874
            33  C1a C    32.5764  -17.5721
            34  O6a O    36.1966  -18.2778
            35  C1a C    34.9749  -21.7264
            36  C1a C    31.3772  -23.8036
            37  C1a C    27.7795  -21.7264
            38  C1a C    32.0225  -21.6572
            39  O5x O    27.7815  -20.3429
            40  C6a C    19.3994  -25.1800
            41  O1a O    21.7832  -21.0341
            42  O1a O    19.3994  -22.4272
            43  C1y C    24.1817  -20.0647
            44  O2x O    25.3975  -19.3626
            45  C1y C    25.3974  -17.9779
            46  C1y C    24.1980  -17.2856
            47  C1y C    22.9822  -17.9877
            48  C1y C    22.9824  -19.3724
            49  O1a O    21.7645  -17.2846
            50  C6a C    26.5800  -17.2949
            51  O1a O    24.1979  -15.9104
            52  O1a O    21.7648  -20.0758
            53  O6a O    18.2241  -24.5014
            54  O6a O    19.3993  -26.5728
            55  O6a O    27.7629  -17.9778
            56  O6a O    26.5800  -15.9106
            57  C1a C    26.5802  -26.8501
            58  C1a C    25.3810  -26.1577
BOND        64
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   12  18 1
            22   17  19 1
            23   19  20 1
            24   20  21 1
            25   21  22 1
            26   18  22 1
            27   24  23 1 #Up
            28   24  25 1
            29   25  26 1 #Down
            30    2  26 1 #Up
            31   24  27 1
            32   27  28 1
            33   28  29 1
            34   29  30 1
            35   25  30 1
            36   21  31 1 #Up
            37   31  32 2
            38   21  33 1 #Down
            39   31  34 1
            40   17  35 1 #Up
            41    9  36 1 #Up
            42    5  37 1 #Up
            43   11  38 1 #Down
            44   14  39 2
            45   29  40 1 #Down
            46   27  41 1 #Down
            47   28  42 1 #Up
            48   43  23 1 #Up
            49   43  44 1
            50   44  45 1
            51   45  46 1
            52   46  47 1
            53   47  48 1
            54   43  48 1
            55   47  49 1 #Up
            56   45  50 1 #Up
            57   46  51 1 #Down
            58   48  52 1 #Down
            59   40  53 1
            60   40  54 2
            61   50  55 1
            62   50  56 2
            63    3  57 1
            64    3  58 1

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