KEGG   DRUG: D00528Help
Entry
D00528                      Drug                                   

Name
Anhydrous caffeine (JP16);
Caffeine (USP);
Anhydrous caffeine (TN)
Product
  Other
Formula
C8H10N4O2
Exact mass
194.0804
Mol weight
194.1906
Structure
Mol fileKCF fileDB searchJmolKegDraw
Source
Coffea arabica [TAX:13443]
Activity
Stimulant [central]
Remark
Same as: 
Therapeutic category: 
ATC code: 
Drug group: 
Comment
Xanthines
Target
adenosine A1 receptor antagonist [HSA:134] [KO:K04265];
adenosine A2 receptor antagonist [HSA:135 136] [KO:K04266 K04267];
phosphodiesterase (PDE) inhibitor [HSA:10846 27115 50940 5136 5137 5138 5139 5140 5141 5142 5143 5144 5150 5151 5153 8622] [KO:K01120 K13298 K13755 K13296]
  Pathway
hsa00230  Purine metabolism
hsa04020  Calcium signaling pathway
hsa04080  Neuroactive ligand-receptor interaction
hsa04270  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  Anhydrous caffeine (JP16); Caffeine (USP)
Therapeutic category of drugs in Japan [BR:br08301]
 2  Agents affecting individual organs
  21  Cardiovascular agents
   211  Cardiotonics
    2115  Caffeines
     D00528  Anhydrous caffeine (JP16); Caffeine (USP)
Classification of Japanese OTC drugs [BR:br08313]
 Agents for nervous and sensory systems
  05 Alertness drug
   D00528  Anhydrous caffeine (JP16); Caffeine (USP)
Risk category of Japanese OTC drugs [BR:br08312]
 Category 3
  Inorganic and organic chemicals
   Anhydrous caffeine
    D00528  Anhydrous caffeine (JP16); 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]
 Substrates
  CYP1A2
   Caffeine
    D00528  Anhydrous caffeine (JP16); Caffeine (USP)
  CYP3A4
   Caffeine
    D00528  Anhydrous caffeine (JP16); Caffeine (USP)
  CYP3A5
   Caffeine
    D00528  Anhydrous caffeine (JP16); Caffeine (USP)
  CYP3A7
   Caffeine
    D00528  Anhydrous caffeine (JP16); Caffeine (USP)
 Inhbitors
  CYP1A2
   Caffeine
    D00528  Anhydrous caffeine (JP16); 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)
BRITE hierarchy
Other DBs
CAS: 
58-08-2
PubChem: 
DrugBank: 
PDB-CCD: 
LigandBox: 
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

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