KEGG   DRUG: Quinine ethylcarbonate
Entry
D01663                      Drug                                   

Name
Quinine ethylcarbonate (JP18);
Quinine ethylcarbonate (TN)
Formula
C23H28N2O4
Exact mass
396.2049
Mol weight
396.4794
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
Comment
Methanolquinoline
Metabolism
Enzyme: CYP3A4 [HSA:1576]
Transporter: ABCB1 [HSA:5243]
Interaction
Structure map
map07025  Quinolines
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 P ANTIPARASITIC PRODUCTS, INSECTICIDES AND REPELLENTS
  P01 ANTIPROTOZOALS
   P01B ANTIMALARIALS
    P01BC Methanolquinolines
     P01BC01 Quinine
      D01663  Quinine ethylcarbonate (JP18)
Antimicrobials [BR:br08307]
 Antiparasitics
  Antmalarials
   Methanolquinoline
    D01663  Quinine ethylcarbonate (JP18)
Drugs listed in the Japanese Pharmacopoeia [BR:br08311]
 Chemicals
  D01663  Quinine ethyl carbonate
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D01663
 Drug transporters
  D01663
Other DBs
CAS: 83-75-0
PubChem: 7848726
ChEBI: 32085
ChEMBL: CHEMBL3138665
DrugBank: DB00468
LigandBox: D01663
NIKKAJI: J166.122A
LinkDB
KCF data

ATOM        29
            1   C8y C    21.8064  -25.9012
            2   C8y C    23.0246  -25.2084
            3   C8y C    21.8705  -27.3002
            4   C8x C    20.6069  -25.2024
            5   C1c C    23.0305  -23.8094
            6   C8x C    24.2370  -25.9071
            7   C8x C    20.6069  -28.0056
            8   N5x N    23.0130  -28.0056
            9   C8y C    19.3885  -25.9012
            10  C1y C    24.2486  -23.1096
            11  O7a O    21.8181  -23.0980
            12  C8x C    24.2312  -27.3116
            13  C8x C    19.3885  -27.3002
            14  O2a O    18.1761  -25.2024
            15  N1y N    25.6825  -22.2348
            16  C1x C    23.5208  -22.0717
            17  C1a C    18.1761  -23.8036
            18  C1x C    25.6825  -21.0061
            19  C1x C    27.1802  -23.0397
            20  C1y C    24.9312  -21.2390
            21  C1y C    24.9371  -20.2479
            22  C1x C    26.4874  -21.9320
            23  C7a C    20.6055  -22.3970
            24  O7a O    20.6064  -20.9966
            25  O6a O    19.3916  -23.0927
            26  C1b C    19.3932  -20.2923
            27  C1a C    19.3941  -18.8920
            28  C2b C    24.4033  -18.9511
            29  C2a C    25.2638  -17.8430
BOND        32
            1     3   8 1
            2     4   9 1
            3     5  10 1
            4     5  11 1 #Up
            5     6  12 1
            6     7  13 1
            7     9  14 1
            8    10  15 1
            9    10  16 1
            10   14  17 1
            11   15  18 1
            12   15  19 1
            13   16  20 1
            14   18  21 1
            15   19  22 1
            16    8  12 2
            17    9  13 2
            18   20  21 1
            19   20  22 1
            20   11  23 1
            21    1   2 1
            22   23  24 1
            23    1   3 1
            24   23  25 2
            25    1   4 2
            26   24  26 1
            27    2   5 1
            28   26  27 1
            29    2   6 2
            30   21  28 1 #Up
            31    3   7 2
            32   28  29 2

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