KEGG   COMPOUND: C07481Help
Entry
C07481                      Compound                               

Name
Caffeine;
1,3,7-Trimethylxanthine
Formula
C8H10N4O2
Exact mass
194.0804
Mol weight
194.1906
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     1.14.14.1       
1.17.5.2        1.17.5.-        2.1.1.160
Brite
Phytochemical compounds [BR:br08003]
 Alkaloids
  Others
   Purine alkaloids
    C07481  Caffeine
Carcinogens [BR:br08008]
 Group 3: Not classifiable as to its carcinogenicity to humans
  Compounds
   C07481  Caffeine
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 N NERVOUS SYSTEM
  N06 PSYCHOANALEPTICS
   N06B PSYCHOSTIMULANTS, AGENTS USED FOR ADHD AND NOOTROPICS
    N06BC Xanthine derivatives
     N06BC01 Caffeine
      D00528  Caffeine (USP)
Therapeutic category of drugs in Japan [BR:br08301]
 2  Agents affecting individual organs
  21  Cardiovascular agents
   211  Cardiotonics
    2115  Caffeines
     D00528  Caffeine (USP); Anhydrous caffeine (JP17)
Classification of Japanese OTC drugs [BR:br08313]
 Agents for nervous and sensory systems
  05 Alertness drug
   D00528  Caffeine (USP)
Risk category of Japanese OTC drugs [BR:br08312]
 Third-class OTC drugs
  Inorganic and organic chemicals
   Anhydrous caffeine
    D00528  Caffeine (USP)
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Adenosine
    adenosine A1 receptor
     Caffeine
      D00528  Caffeine (USP)
    adenosine A2a receptor
     Caffeine
      D00528  Caffeine (USP)
    adenosine A2b receptor
     Caffeine
      D00528  Caffeine (USP)
 Enzymes
  Hydrolases
   phosphodiesterase (PDE)
    Caffeine
     D00528  Caffeine (USP)
Cytochrome P450 interactions [BR:br08309]
 CYP inhbitors
  CYP1A2
   Caffeine
    D00528  Caffeine (USP)
 CYP substrates
  CYP1A2
   Caffeine
    D00528  Caffeine (USP)
  CYP3A4
   Caffeine
    D00528  Caffeine (USP)
  CYP3A5
   Caffeine
    D00528  Caffeine (USP)
  CYP3A7
   Caffeine
    D00528  Caffeine (USP)
Drugs listed in the Japanese Pharmacopoeia [BR:br08311]
 Chemicals
  D00528  Anhydrous caffeine
Major components of natural products [BR:br08323]
 Medicinal herbs
  Guarana
   C07481  Caffeine
Phytochemicals used as drugs [BR:br08306]
 Alkaloids
  Others
   Purine alkaloids
    D00528  Anhydrous caffeine (JP15); Caffeine (USP)
Rx-to-OTC switch list in the USA [br08315.html]
 D00528
BRITE hierarchy
Other DBs
CAS: 
58-08-2
PubChem: 
ChEBI: 
KNApSAcK: 
PDB-CCD: 
3DMET: 
NIKKAJI: 
KCF data Show

ATOM        14
            1   C8y C    26.6863  -18.2225
            2   C8y C    26.6863  -19.6480
            3   C8y C    27.8899  -17.5154
            4   N4y N    25.3833  -17.7901
            5   N4y N    27.8899  -20.3317
            6   N5x N    25.3833  -20.0805
            7   N4y N    29.1110  -18.2517
            8   O5x O    27.8899  -16.1365
            9   C8x C    24.5654  -18.9469
            10  C1a C    24.9509  -16.4637
            11  C8y C    29.1110  -19.5955
            12  C1a C    27.8899  -21.7632
            13  C1a C    30.3322  -17.5681
            14  O5x O    30.3613  -20.2967
BOND        15
            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     4  10 1
            10    5  11 1
            11    5  12 1
            12    7  13 1
            13   11  14 2
            14    6   9 2
            15    7  11 1

» Japanese version

DBGET integrated database retrieval system