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: 
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
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)
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)
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Adenosine
    adenosine A1 receptor [HSA:134] [KO:K04265]
     Caffeine [ATC:N06BC01]
      D00528  Caffeine (USP)
    adenosine A2a receptor [HSA:135] [KO:K04266]
     Caffeine [ATC:N06BC01]
      D00528  Caffeine (USP)
    adenosine A2b receptor [HSA:136] [KO:K04267]
     Caffeine [ATC:N06BC01]
      D00528  Caffeine (USP)
 Enzymes
  Hydrolases
   phosphodiesterase (PDE) [HSA:10846 27115 50940 5136 5137 5138 5139 5140 5141 5142 5143 5144 5150 5151 5153 8622] [KO:K01120 K13296 K13298 K13755]
    Caffeine [ATC:N06BC01]
     D00528  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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