KEGG   COMPOUND: C07130Help
Entry
C07130                      Compound                               

Name
Theophylline;
1,3-Dimethylxanthine
Formula
C7H8N4O2
Exact mass
180.0647
Mol weight
180.164
Structure
Mol fileKCF fileDB searchJmolKegDraw
Remark
Same as: 
Reaction
Pathway
Caffeine metabolism
Biosynthesis of plant secondary metabolites
Biosynthesis of alkaloids derived from histidine and purine
Metabolic pathways
Biosynthesis of secondary metabolites
Microbial metabolism in diverse environments
Enzyme
1.13.12.-       1.14.13.178     1.14.13.179
Brite
Phytochemical compounds [BR:br08003]
 Alkaloids
  Others
   Purine alkaloids
    C07130  Theophylline
Carcinogens [BR:br08008]
 Group 3: Not classifiable as to its carcinogenicity to humans
  Compounds
   C07130  Theophylline
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
     R03DA04 Theophylline
      D00371  Theophylline (JP17)
USP drug classification [BR:br08302]
 Respiratory Tract/Pulmonary Agents
  Phosphodiesterase Inhibitors, Airways Disease
   Theophylline
    D00371  Theophylline (JP17)
Therapeutic category of drugs in Japan [BR:br08301]
 2  Agents affecting individual organs
  22  Respiratory organ agents
   225  Bronchodilators
    2251  Xanthines
     D00371  Theophylline (JP17)
Classification of Japanese OTC drugs [BR:br08313]
 Agents for respiratory organs
  26 Antitussives and expectorants
   D00371  Theophylline (JP17)
Risk category of Japanese OTC drugs [BR:br08312]
 First-class OTC drugs
  Inorganic and organic chemicals
   Theophylline
    D00371  Theophylline (JP17)
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Adenosine
    adenosine A1 receptor
     Theophylline
      D00371  Theophylline (JP17)
    adenosine A2a receptor
     Theophylline
      D00371  Theophylline (JP17)
 Enzymes
  Hydrolases
   phosphodiesterase (PDE)
    Theophylline
     D00371  Theophylline (JP17)
Cytochrome P450 interactions [BR:br08309]
 CYP substrates
  CYP1A2
   Theophylline
    D00371  Theophylline (JP17)
Drugs listed in the Japanese Pharmacopoeia [BR:br08311]
 Chemicals
  D00371  Theophylline
Phytochemicals used as drugs [BR:br08306]
 Alkaloids
  Others
   Purine alkaloids
    D00371  Theophylline (JP15)
Respiratory agents [br08372.html]
 Bronchodilator
  D00371
BRITE hierarchy
Other DBs
CAS: 
58-55-9
PubChem: 
ChEBI: 
KNApSAcK: 
PDB-CCD: 
3DMET: 
NIKKAJI: 
KCF data Show

ATOM        13
            1   C8y C    24.1848  -17.2082
            2   C8y C    24.1848  -18.6318
            3   C8y C    25.3867  -16.5023
            4   N4x N    22.8837  -16.7764
            5   N4y N    25.3867  -19.3144
            6   N5x N    22.8837  -19.0636
            7   N4y N    26.6061  -17.2374
            8   O5x O    25.3867  -15.1253
            9   C8x C    22.0669  -17.9317
            10  C8y C    26.6061  -18.5794
            11  C1a C    25.3867  -20.7440
            12  C1a C    27.8547  -16.5606
            13  O5x O    27.8547  -19.2794
BOND        14
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    7  12 1
            12   10  13 2
            13    6   9 2
            14    7  10 1

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