KEGG   DRUG: Quinine ascorbate
Entry
D05681                      Drug                                   

Name
Quinine ascorbate (USAN);
Quinine biascorbate
Formula
C20H24N2O2. (C6H8O6)2
Exact mass
676.248
Mol weight
676.665
Structure
Class
Metabolizing enzyme substrate
 DG02913  CYP3A4 substrate
Transporter substrate
 DG01665  ABCB1 (P-GP) substrate
Remark
ATC code: P01BC01
Chemical structure group: DG01019
Product (DG01019): D02262<US>
Efficacy
Smoking cessation adjunct
Comment
Methanolquinoline
Metabolism
Enzyme: CYP3A4 [HSA:1576]
Transporter: ABCB1 [HSA:5243]
Interaction
Structure map
map07016  Sulfonamide derivatives - sulfa drugs
map07025  Quinolines
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 P ANTIPARASITIC PRODUCTS, INSECTICIDES AND REPELLENTS
  P01 ANTIPROTOZOALS
   P01B ANTIMALARIALS
    P01BC Methanolquinolines
     P01BC01 Quinine
      D05681  Quinine ascorbate (USAN)
Antimicrobials [BR:br08307]
 Antiparasitics
  Antmalarials
   Methanolquinoline
    D05681  Quinine ascorbate (USAN)
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D05681
 Drug transporters
  D05681
Other DBs
CAS: 146-40-7
PubChem: 47207342
DrugBank: DB00468
LigandBox: D05681
LinkDB
KCF data

ATOM        48
            1   C8y C    15.8336  -25.6617
            2   C8y C    17.0509  -24.9653
            3   C8y C    15.8276  -27.0607
            4   C8x C    14.6279  -24.9593
            5   C1c C    17.0568  -23.5663
            6   C8x C    18.2624  -25.6676
            7   C8x C    14.6279  -27.7629
            8   N5x N    17.0392  -27.7629
            9   C8y C    13.4104  -25.6617
            10  C1y C    18.2741  -22.8699
            11  O1a O    15.8453  -22.8582
            12  C8x C    18.2566  -27.0722
            13  C8x C    13.4104  -27.0607
            14  O2a O    12.1988  -24.9593
            15  N1y N    19.7082  -21.9978
            16  C1x C    17.5426  -21.8338
            17  C1a C    12.1988  -23.5605
            18  C1x C    19.7082  -20.7628
            19  C1x C    21.2065  -22.7996
            20  C1y C    18.9530  -20.9968
            21  C1y C    18.9590  -20.0078
            22  C1x C    20.5100  -21.6934
            23  C2b C    18.4321  -18.7084
            24  C2a C    19.2925  -17.6021
            25  C1y C    28.1031  -24.7276
            26  C2y C    28.5512  -26.0488
            27  O7x O    29.2380  -23.9126
            28  C2y C    29.9540  -26.0488
            29  C7x C    30.3731  -24.7450
            30  O1a O    30.7863  -27.1781
            31  O6a O    31.3568  -23.7497
            32  C1c C    26.8954  -24.0304
            33  C1b C    25.6876  -24.7276
            34  O1a O    27.7353  -27.1874
            35  O1a O    26.8951  -22.6191
            36  O1a O    24.4540  -24.0155
            37  C1y C    28.1031  -24.7276
            38  C2y C    28.5512  -26.0488
            39  C2y C    29.9540  -26.0488
            40  O1a O    30.7863  -27.1781
            41  C7x C    30.3731  -24.7450
            42  O7x O    29.2380  -23.9126
            43  O6a O    31.3568  -23.7497
            44  O1a O    27.7353  -27.1874
            45  C1c C    26.8954  -24.0304
            46  C1b C    25.6876  -24.7276
            47  O1a O    24.4540  -24.0155
            48  O1a O    26.8951  -22.6191
BOND        51
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Up
            11    6  12 1
            12    7  13 1
            13    9  14 1
            14   10  15 1
            15   10  16 1
            16   14  17 1
            17   15  18 1
            18   15  19 1
            19   16  20 1
            20   18  21 1
            21   19  22 1
            22   21  23 1 #Up
            23   23  24 2
            24    8  12 2
            25    9  13 2
            26   20  21 1
            27   20  22 1
            28   25  26 1
            29   25  27 1
            30   26  28 2
            31   27  29 1
            32   28  30 1
            33   29  31 2
            34   28  29 1
            35   25  32 1 #Up
            36   32  33 1
            37   26  34 1
            38   32  35 1
            39   33  36 1
            40   37  38 1
            41   37  42 1
            42   38  39 2
            43   42  41 1
            44   39  40 1
            45   41  43 2
            46   39  41 1
            47   37  45 1 #Up
            48   45  46 1
            49   38  44 1
            50   45  48 1
            51   46  47 1
BRACKET     1    23.1000  -28.2100   23.1000  -21.4900
            1    32.5500  -21.4900   32.5500  -28.2100
            1  2
 ORIGINAL  1   26  27  29  31  30  28  32  35  33  34  37  36
 REPEAT    1   38  39  40  41  42  43  44  45  46  47  48  49

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