KEGG   COMPOUND: C07481
Entry
C07481                      Compound                               
Name
Caffeine;
1,3,7-Trimethylxanthine
Formula
C8H10N4O2
Exact mass
194.0804
Mol weight
194.1906
Structure
Remark
Same as: D00528
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
Module
M00915  Caffeine degradation, caffeine => xanthine
Enzyme
1.13.12.-       1.14.13.178     1.14.13.179     1.14.14.1       
1.17.5.2        2.1.1.160
Brite
Phytochemical compounds [BR:br08003]
 Alkaloids
  Others
   Purine alkaloids
    C07481  Caffeine
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 D DERMATOLOGICALS
  D11 OTHER DERMATOLOGICAL PREPARATIONS
   D11A OTHER DERMATOLOGICAL PREPARATIONS
    D11AX Other dermatologicals
     D11AX26 Caffeine
      D00528  Caffeine (USP) <JP>
 N NERVOUS SYSTEM
  N06 PSYCHOANALEPTICS
   N06B PSYCHOSTIMULANTS, AGENTS USED FOR ADHD AND NOOTROPICS
    N06BC Xanthine derivatives
     N06BC01 Caffeine
      D00528  Caffeine (USP) <JP>
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 (JP18)
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)
Drug groups [BR:br08330]
 Respiratory system agent
  DG01616  Xanthine derivative
   DG01612  Xanthine-type central nervous system stimulant
    DG00974  Caffeine
     D00528  Caffeine
 Metabolizing enzyme substrate
  DG01892  CYP1A2 substrate
   DG00974  Caffeine
    D00528  Caffeine
  DG02855  CYP2E1 substrate
   DG00974  Caffeine
    D00528  Caffeine
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    DG00974  Caffeine
     D00528  Caffeine
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Adenosine
    ADORA1
     D00528  Caffeine (USP) <JP>
    ADORA2A
     D00528  Caffeine (USP) <JP>
 Enzymes
  Hydrolases (EC3)
   Phosphodiesterases
    PDE
     D00528  Caffeine (USP) <JP>
Drugs listed in the Japanese Pharmacopoeia [BR:br08311]
 Chemicals
  D00528  Anhydrous caffeine
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D00528
Rx-to-OTC switch list in the USA [br08315.html]
 D00528
Other DBs
CAS: 58-08-2
PubChem: 9684
ChEBI: 27732
KNApSAcK: C00001492
PDB-CCD: CFF[PDBj]
3DMET: B02124
NIKKAJI: J2.330B
KCF data

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

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