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 search
Remark
Same as: D00371
Reaction
Pathway
map00232  Caffeine metabolism
map01060  Biosynthesis of plant secondary metabolites
map01065  Biosynthesis of alkaloids derived from histidine and purine
map01100  Metabolic pathways
map01110  Biosynthesis of secondary metabolites
map01120  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) <JP/US>
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
    ADORA1
     D00371  Theophylline (JP17) <JP/US>
    ADORA2B
     D00371  Theophylline (JP17) <JP/US>
 Enzymes
  Hydrolases (EC3)
   Phosphodiesterase
    PDE
     D00371  Theophylline (JP17) <JP/US>
Drugs listed in the Japanese Pharmacopoeia [BR:br08311]
 Chemicals
  D00371  Theophylline
Drug classes of therapeutic agents [br08360.html]
 Respiratory agents
  D00371
BRITE hierarchy
Other DBs
CAS: 58-55-9
PubChem: 9340
ChEBI: 28177
ChEMBL: CHEMBL190
KNApSAcK: C00001510
PDB-CCD: TEP[PDBj]
3DMET: B02107
NIKKAJI: J2.333G
LinkDB All DBs
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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