KEGG   DRUG: Oxtriphylline
Entry
D02017            Mixture   Drug                                   
Name
Oxtriphylline (USP);
Choline theophyllinate (INN);
Choline theophylline (JAN);
Theophyline and choline;
Theocolin (TN)
Formula
C7H7N4O2. C5H14NO
Exact mass
283.1644
Mol weight
283.33
Structure
Component
Theophylline [DR:D00371], Choline [DR:D07690]
Class
Respiratory system agent
 DG01616  Xanthine derivative
  DG01609  Xanthine-type bronchodilator
Metabolizing enzyme substrate
 DG01892  CYP1A2 substrate
Remark
ATC code: R03DA02
Efficacy
Bronchodilator, Phosphodiesterase inhibitor
Comment
Xanthine derivative
Target
ADORA1 [HSA:134] [KO:K04265]
ADORA2A [HSA:135] [KO:K04266]
PDE [HSA:10846 27115 50940 5136 5137 5138 5139 5140 5141 5142 5143 5144 5150 5151 5153 8622] [KO:K18438 K18436 K13298 K13755 K18283 K19021 K13296 K13293 K18437]
  Pathway
hsa04020  Calcium signaling pathway
hsa04022  cGMP-PKG signaling pathway
hsa04024  cAMP signaling pathway
hsa04080  Neuroactive ligand-receptor interaction
Metabolism
Enzyme: CYP1A2 [HSA:1544]
Interaction
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 R RESPIRATORY SYSTEM
  R03 DRUGS FOR OBSTRUCTIVE AIRWAY DISEASES
   R03D OTHER SYSTEMIC DRUGS FOR OBSTRUCTIVE AIRWAY DISEASES
    R03DA Xanthines
     R03DA02 Choline theophyllinate
      D02017  Oxtriphylline (USP)
Drug groups [BR:br08330]
 Respiratory system agent
  DG01616  Xanthine derivative
   DG01609  Xanthine-type bronchodilator
    D02017  Oxtriphylline
 Metabolizing enzyme substrate
  DG01892  CYP1A2 substrate
   D02017  Oxtriphylline
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Adenosine
    ADORA1
     D02017  Oxtriphylline (USP)
    ADORA2A
     D02017  Oxtriphylline (USP)
 Enzymes
  Hydrolases (EC3)
   Phosphodiesterases
    PDE
     D02017  Oxtriphylline (USP)
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D02017
Other DBs
CAS: 4499-40-5
PubChem: 7849079
LigandBox: D02017
NIKKAJI: J220.275A
LinkDB
KCF data

ATOM        20
            1   C8y C    22.1287  -15.2901
            2   C8y C    22.1287  -16.6727
            3   N4y N    23.3260  -17.3639
            4   C8y C    24.5232  -16.6727
            5   N4y N    24.5232  -15.2901
            6   C8y C    23.3260  -14.5989
            7   N4x N    20.8139  -14.8630 #-
            8   C8x C    20.0012  -15.9814
            9   N5x N    20.8139  -17.0999
            10  O5x O    23.3260  -13.2164
            11  O5x O    25.7219  -17.3647
            12  C1a C    25.7219  -14.5982
            13  C1a C    23.3260  -18.7465
            14  C1a C    28.7702  -16.6604
            15  N1d N    29.9826  -15.9603 #+
            16  C1b C    31.1951  -16.6604
            17  C1b C    32.4076  -15.9603
            18  O1a O    33.6200  -16.6604
            19  C1a C    29.9826  -14.5605
            20  C1a C    29.9826  -17.3604
BOND        20
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     8   9 2
            10    2   9 1
            11    6  10 2
            12    4  11 2
            13    5  12 1
            14    3  13 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   15  19 1
            20   15  20 1

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