KEGG   DRUG: Quinine
Entry
D08460                      Drug                                   

Name
Quinine (BAN);
Kinder Quinina (TN)
Formula
C20H24N2O2
Exact mass
324.1838
Mol weight
324.4168
Structure
Simcomp
Source
Cinchona [TAX:43462], Cinchona calisaya [TAX:153742], Cinchona succirubra, Cinchona calisaya
Class
Metabolizing enzyme substrate
 DG02913  CYP3A4 substrate
Transporter substrate
 DG01665  ABCB1 (P-GP) substrate
Remark
Same as: C06526
ATC code: P01BC01
Chemical structure group: DG01019
Product (DG01019): D02262<US>
Efficacy
Antimalarial
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
      D08460  Quinine (BAN)
Antimicrobials [BR:br08307]
 Antiparasitics
  Antmalarials
   Methanolquinoline
    D08460  Quinine (BAN)
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D08460
 Drug transporters
  D08460
Other DBs
CAS: 130-95-0
PubChem: 96025146
ChEBI: 15854
ChEMBL: CHEMBL170 CHEMBL387326
DrugBank: DB00468
PDB-CCD: QI9[PDBj]
LigandBox: D08460
NIKKAJI: J5.555G
LinkDB
KCF data

ATOM        24
            1   C8y C    25.1988  -26.8161
            2   C8y C    26.4550  -26.1182
            3   C8y C    25.1988  -28.2118
            4   C8x C    24.0125  -26.1182
            5   C1c C    26.4550  -24.7225
            6   C8x C    27.6414  -26.8161
            7   C8x C    24.0125  -28.9097
            8   N5x N    26.3852  -28.9097
            9   C8y C    22.8261  -26.8161
            10  C1y C    27.6414  -24.0246
            11  O1a O    25.1988  -24.0246
            12  C8x C    27.6414  -28.2118
            13  C8x C    22.8261  -28.2118
            14  O2a O    21.5699  -26.1182
            15  N1y N    29.1069  -23.1174
            16  C1x C    26.9435  -22.9778
            17  C1a C    21.5699  -24.7225
            18  C1x C    29.1069  -21.9310
            19  C1x C    30.5724  -23.9548
            20  C1y C    28.3392  -22.1404
            21  C1y C    28.3392  -21.1634
            22  C1x C    29.8745  -22.8383
            23  C2b C    27.7809  -19.8374
            24  C2a C    28.6882  -18.7208
BOND        27
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Up
            11    6  12 1
            12    7  13 2
            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 1
            26   20  21 1
            27   20  22 1

» Japanese version   » Back

KEGG   DRUG: Quinine hydrochloride hydrate
Entry
D02261                      Drug                                   

Name
Quinine hydrochloride hydrate (JP18);
Quinine hydrochloride dihydrate;
Quinine hydrochloride (TN)
Formula
C20H24N2O2. 2H2O. HCl
Exact mass
396.1816
Mol weight
396.9083
Structure
Simcomp
Class
Metabolizing enzyme substrate
 DG02913  CYP3A4 substrate
Transporter substrate
 DG01665  ABCB1 (P-GP) substrate
Remark
Therapeutic category: 6415
ATC code: P01BC01
Chemical structure group: DG01019
Product (DG01019): D02262<US>
Product (mixture): D08810<JP>
Efficacy
Antimalarial
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
      D02261  Quinine hydrochloride hydrate (JP18)
USP drug classification [BR:br08302]
 Antiparasitics
  Antiprotozoals
   Quinine
    D02261  Quinine hydrochloride hydrate (JP18)
Therapeutic category of drugs in Japan [BR:br08301]
 6  Agents against pathologic organisms and parasites
  64  Parasitics (systemic)
   641  Antiprotozoans
    6415  Quinines
     D02261  Quinine hydrochloride hydrate (JP18)
Antimicrobials [BR:br08307]
 Antiparasitics
  Antmalarials
   Methanolquinoline
    D02261  Quinine hydrochloride hydrate (JP18)
Drugs listed in the Japanese Pharmacopoeia [BR:br08311]
 Chemicals
  D02261  Quinine hydrochloride hydrate
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D02261
 Drug transporters
  D02261
Other DBs
CAS: 6119-47-7
PubChem: 7849320
ChEMBL: CHEMBL3706390
DrugBank: DB00468
LigandBox: D02261
NIKKAJI: J237.482J
LinkDB
KCF data

ATOM        27
            1   C8y C    19.9637  -25.8951
            2   C8y C    21.1810  -25.1986
            3   C8y C    19.9577  -27.2941
            4   C8x C    18.7580  -25.1927
            5   C1c C    21.1869  -23.7996
            6   C8x C    22.3926  -25.9011
            7   C8x C    18.7580  -27.9963
            8   N5x N    21.1693  -27.9963
            9   C8y C    17.5405  -25.8951
            10  C1y C    22.4043  -23.1032
            11  O1a O    19.9754  -23.0915
            12  C8x C    22.3868  -27.3056
            13  C8x C    17.5405  -27.2941
            14  O2a O    16.3289  -25.1927
            15  N1y N    23.8384  -22.2311
            16  C1x C    21.6727  -22.0671
            17  C1a C    16.3289  -23.7939
            18  C1x C    23.8384  -20.9961
            19  C1x C    25.3367  -23.0329
            20  C1y C    23.0832  -21.2302
            21  C1y C    23.0892  -20.2411
            22  C1x C    24.6402  -21.9268
            23  C2b C    22.5623  -18.9418
            24  C2a C    23.4227  -17.8354
            25  X   Cl   27.2768  -27.4868
            26  O0  O    27.4634  -25.1767
            27  O0  O    27.4634  -25.1767
BOND        27
            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
BRACKET     1    25.2700  -25.9000   25.2700  -24.5000
            1    28.3500  -24.5000   28.3500  -25.9000
            1  2
 ORIGINAL  1   27
 REPEAT    1   28

» Japanese version   » Back

KEGG   DRUG: Quinine sulfate
Entry
D02262                      Drug                                   

Name
Quinine sulfate (USP);
Quinine sulfate hydrate (JP18);
Quinine hydrogen sulfate;
Coco-quinine (TN)
Product
  Generic
Formula
(C20H24N2O2)2. H2SO4. 2H2O
Exact mass
782.3561
Mol weight
782.9426
Structure
Simcomp
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
Antimalarial
  Disease
Malaria [DS:H00361]
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
      D02262  Quinine sulfate (USP) <US>
USP drug classification [BR:br08302]
 Antiparasitics
  Antiprotozoals
   Quinine
    D02262  Quinine sulfate (USP)
Antimicrobials [BR:br08307]
 Antiparasitics
  Antmalarials
   Methanolquinoline
    D02262  Quinine sulfate (USP) <US>
Drugs listed in the Japanese Pharmacopoeia [BR:br08311]
 Chemicals
  D02262  Quinine sulfate hydrate
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D02262
 Drug transporters
  D02262
Pharmacogenomic biomarkers [br08341.html]
 Polymorphisms and mutations affecting drug response
  D02262
Other DBs
CAS: 6119-70-6
PubChem: 7849321
ChEBI: 52251
ChEMBL: CHEMBL2359966
DrugBank: DB00468
LigandBox: D02262
LinkDB
KCF data

ATOM        55
            1   S4a S    28.4620  -21.2500
            2   O1d O    28.4620  -19.8500
            3   O1d O    28.4620  -22.6500
            4   O1d O    27.0619  -21.2500
            5   O1d O    29.8619  -21.2500
            6   O0  O    29.3300  -25.8300
            7   C8y C    19.1100  -26.0400
            8   C8y C    20.3700  -25.3400
            9   C8y C    19.1100  -27.4400
            10  C8x C    17.9200  -25.3400
            11  C1c C    20.3700  -23.9400
            12  C8x C    21.5600  -26.0400
            13  C8x C    17.9200  -28.1400
            14  N5x N    20.3000  -28.1400
            15  C8y C    16.7300  -26.0400
            16  C1y C    21.5600  -23.2400
            17  O1a O    19.1100  -23.2400
            18  C8x C    21.5600  -27.4400
            19  C8x C    16.7300  -27.4400
            20  O2a O    15.4700  -25.3400
            21  N1y N    23.0300  -22.3300
            22  C1x C    20.8600  -22.1900
            23  C1a C    15.4700  -23.9400
            24  C1x C    23.0300  -21.1400
            25  C1x C    24.5000  -23.1700
            26  C1y C    22.2600  -21.3500
            27  C1y C    22.2600  -20.3700
            28  C1x C    23.8000  -22.0500
            29  C2b C    21.7000  -19.0400
            30  C2a C    22.6100  -17.9200
            31  O0  O    29.3300  -25.8300
            32  C8y C    19.1100  -26.0400
            33  C8y C    20.3700  -25.3400
            34  C1c C    20.3700  -23.9400
            35  C1y C    21.5600  -23.2400
            36  N1y N    23.0300  -22.3300
            37  C1x C    23.0300  -21.1400
            38  C1y C    22.2600  -20.3700
            39  C2b C    21.7000  -19.0400
            40  C2a C    22.6100  -17.9200
            41  C1y C    22.2600  -21.3500
            42  C1x C    20.8600  -22.1900
            43  C1x C    23.8000  -22.0500
            44  C1x C    24.5000  -23.1700
            45  O1a O    19.1100  -23.2400
            46  C8x C    21.5600  -26.0400
            47  C8x C    21.5600  -27.4400
            48  N5x N    20.3000  -28.1400
            49  C8y C    19.1100  -27.4400
            50  C8x C    17.9200  -28.1400
            51  C8x C    16.7300  -27.4400
            52  C8y C    16.7300  -26.0400
            53  C8x C    17.9200  -25.3400
            54  O2a O    15.4700  -25.3400
            55  C1a C    15.4700  -23.9400
BOND        58
            1     1   2 2
            2     1   3 2
            3     1   4 1
            4     1   5 1
            5     7   8 1
            6     7   9 1
            7     7  10 2
            8     8  11 1
            9     8  12 2
            10    9  13 2
            11    9  14 1
            12   10  15 1
            13   11  16 1
            14   11  17 1 #Up
            15   12  18 1
            16   13  19 1
            17   15  20 1
            18   16  21 1
            19   16  22 1
            20   20  23 1
            21   21  24 1
            22   21  25 1
            23   22  26 1
            24   24  27 1
            25   25  28 1
            26   27  29 1 #Up
            27   29  30 2
            28   14  18 2
            29   15  19 2
            30   26  27 1
            31   26  28 1
            32   32  33 1
            33   32  49 1
            34   32  53 2
            35   33  34 1
            36   33  46 2
            37   49  50 2
            38   49  48 1
            39   53  52 1
            40   34  35 1
            41   34  45 1 #Up
            42   46  47 1
            43   50  51 1
            44   52  54 1
            45   35  36 1
            46   35  42 1
            47   54  55 1
            48   36  37 1
            49   36  44 1
            50   42  41 1
            51   37  38 1
            52   44  43 1
            53   38  39 1 #Up
            54   39  40 2
            55   48  47 2
            56   52  51 2
            57   41  38 1
            58   41  43 1
BRACKET     1    26.8800  -26.8100   26.8800  -24.9200
            1    30.1000  -24.9200   30.1000  -26.8100
            1  2
 ORIGINAL  1    6
 REPEAT    1   32
            2    14.9800  -28.3500   14.9800  -17.5000
            2    24.6400  -17.5000   24.6400  -28.3500
            2  2
 ORIGINAL  2    7   8  11  16  21  24  27  29  30  26  22  28  25  31  17  12
            2   18  14   9  13  19  15  10  20  23
 REPEAT    2   33  34  35  36  37  38  39  40  41  42  43  44  45  46  47  48
            2   49  50  51  52  53  54  55  56  57

» Japanese version   » Back

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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KEGG   DRUG: Quinine dihydrochloride
Entry
D08461                      Drug                                   

Name
Quinine dihydrochloride;
Quinine (TN)
Formula
C20H24N2O2. 2HCl
Exact mass
396.1371
Mol weight
397.3386
Structure
Simcomp
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
Antimalarial
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
      D08461  Quinine dihydrochloride
Antimicrobials [BR:br08307]
 Antiparasitics
  Antmalarials
   Methanolquinoline
    D08461  Quinine dihydrochloride
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D08461
 Drug transporters
  D08461
Other DBs
CAS: 60-93-5
PubChem: 96025147
ChEMBL: CHEMBL2146088
LigandBox: D08461
NIKKAJI: J383.139F
LinkDB
KCF data

ATOM        26
            1   C8y C    19.5300  -25.9000
            2   C8y C    20.7900  -25.2000
            3   C8y C    19.5300  -27.3000
            4   C8x C    18.3400  -25.2000
            5   C1c C    20.7900  -23.8000
            6   C8x C    21.9800  -25.9000
            7   C8x C    18.3400  -28.0000
            8   N5x N    20.7200  -28.0000
            9   C8y C    17.1500  -25.9000
            10  C1y C    21.9800  -23.1000
            11  O1a O    19.5300  -23.1000
            12  C8x C    21.9800  -27.3000
            13  C8x C    17.1500  -27.3000
            14  O2a O    15.8900  -25.2000
            15  N1y N    23.4500  -22.1900
            16  C1x C    21.2800  -22.0500
            17  C1a C    15.8900  -23.8000
            18  C1x C    23.4500  -21.0000
            19  C1x C    24.9200  -23.0300
            20  C1y C    22.6800  -21.2100
            21  C1y C    22.6800  -20.2300
            22  C1x C    24.2200  -21.9100
            23  C2b C    22.1200  -18.9000
            24  C2a C    23.0300  -17.7800
            25  X   Cl   28.1400  -25.0600
            26  X   Cl   28.1400  -25.0600
BOND        27
            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
BRACKET     1    26.8100  -25.6900   26.8100  -24.1500
            1    28.7700  -24.1500   28.7700  -25.6900
            1  2
 ORIGINAL  1   26
 REPEAT    1   27

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