KEGG   DRUG: CaffeineHelp
Entry
D00528                      Drug                                   

Name
Caffeine (USP);
Anhydrous caffeine (JP17);
Anhydrous caffeine (TN);
Respia (TN)
Formula
C8H10N4O2
Exact mass
194.0804
Mol weight
194.1906
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Source
Coffea arabica [TAX:13443]
Class
Neuropsychiatric agent
 DG01972  Nootropic
  DG01612  Xanthine-type central nervous system stimulant
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  CYP3A substrate
Cyp inhibitor
 DG01634  CYP1A2 inhibitor
Unclassified
 DG02855  CYP2E1 substrate
Remark
Same as: C07481
Therapeutic category: 2115
ATC code: N06BC01
Chemical structure group: DG00974
Product (DG00974): D00528<JP> D01453<JP> D07603<US>
Product (mixture): D02409<JP/US> D04046<JP> D01706<JP> D04044<JP> D07585<JP> D03976<JP> D07611<JP> D07600<US>
Efficacy
Stimulant (central), Adenosine receptor antagonist, Phosphodiesterase inhibitor
Comment
Xanthine derivative
Target
ADORA1 [HSA:134] [KO:K04265]
ADORA2A [HSA:135] [KO:K04266]
PDE [HSA:5153 5138 5139 5140 5141 5142 5143 5144 8654] [KO:K13755 K18283 K19021 K13296 K13293 K13762]
  Pathway
hsa04020  Calcium signaling pathway
hsa04024  cAMP signaling pathway
hsa04080  Neuroactive ligand-receptor interaction
hsa04270  Vascular smooth muscle contraction
Metabolism
Enzyme: CYP1A2 [HSA:1544]; CYP3A4 [HSA:1576], CYP2E1 [HSA:1571]
Interaction
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) <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 (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
    ADORA1
     D00528  Caffeine (USP) <JP>
    ADORA2A
     D00528  Caffeine (USP) <JP>
 Enzymes
  Hydrolases (EC3)
   Phosphodiesterase
    PDE
     D00528  Caffeine (USP) <JP>
Drugs listed in the Japanese Pharmacopoeia [BR:br08311]
 Chemicals
  D00528  Anhydrous caffeine
Rx-to-OTC switch list in the USA [br08315.html]
 D00528
BRITE hierarchy
Other DBs
CAS: 58-08-2
PubChem: 7847594
ChEBI: 27732
ChEMBL: CHEMBL113
DrugBank: DB00201
PDB-CCD: CFF[PDBj]
LigandBox: D00528
NIKKAJI: J2.330B
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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