KEGG   DRUG: CaffeineHelp
Entry
D00528                      Drug                                   

Name
Caffeine (USP);
Anhydrous caffeine (JP17);
Anhydrous caffeine (TN);
Respia (TN)
Product
  Other
Formula
C8H10N4O2
Exact mass
194.0804
Mol weight
194.1906
Structure
Mol fileKCF fileDB searchJmolKegDraw
Source
Coffea arabica [TAX:13443]
Class
Other
 DG01616  Xanthine derivative
  DG01612  Xanthine-type central nervous system stimulant
  DG01614  Xanthine-type vasodilator
  DG01615  Xanthine-type diuretic
Cyp substrate
 DG01892  CYP1A2 substrate
 DG01633  CYP3A4 substrate
Cyp inhibitor
 DG01634  CYP1A2 inhibitor
Unclassified
 DG01972  Nootropic
  DG01612  Xanthine-type central nervous system stimulant
Remark
Same as: 
Therapeutic category: 
ATC code: 
Chemical group: 
Activity
Stimulant (central)
Comment
Xanthine derivative
Target
  Pathway
Purine metabolism
Calcium signaling pathway
Neuroactive ligand-receptor interaction
Vascular smooth muscle contraction
Metabolism
Enzyme: CYP1A2 [HSA:1544], CYP2E1 [HSA:1571], CYP3A4 [HSA:1576], CYP3A5 [HSA:1577], CYP3A7 [HSA:1551]
Interaction
CYP inhibition: CYP1A2 [HSA:1544]
Drug interaction
Brite
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
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: 
DrugBank: 
PDB-CCD: 
LigandBox: 
NIKKAJI: 
LinkDB All DBs
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

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