KEGG   DRUG: Caffeine hydrateHelp
Entry
D01453                      Drug                                   

Name
Caffeine hydrate (JP17);
Caffeine monohydrate;
Caffeine (TN)
Formula
C8H10N4O2. H2O
Exact mass
212.0909
Mol weight
212.2059
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
Metabolizing enzyme substrate
 DG01892  CYP1A2 substrate
 DG02855  CYP2E1 substrate
 DG02913  CYP3A4 substrate
Remark
Therapeutic category: 2115
ATC code: N06BC01
Chemical structure group: DG00974
Product (DG00974): D00528<JP> D01453<JP> D07603<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
      D01453  Caffeine hydrate (JP17) <JP>
Therapeutic category of drugs in Japan [BR:br08301]
 2  Agents affecting individual organs
  21  Cardiovascular agents
   211  Cardiotonics
    2115  Caffeines
     D01453  Caffeine hydrate (JP17)
Classification of Japanese OTC drugs [BR:br08313]
 Agents for nervous and sensory systems
  05 Alertness drug
   D01453  Caffeine hydrate (JP17)
Risk category of Japanese OTC drugs [BR:br08312]
 Third-class OTC drugs
  Inorganic and organic chemicals
   Anhydrous caffeine
    D01453  Caffeine hydrate (JP17)
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Adenosine
    ADORA1
     D01453  Caffeine hydrate (JP17) <JP>
    ADORA2A
     D01453  Caffeine hydrate (JP17) <JP>
 Enzymes
  Hydrolases (EC3)
   Phosphodiesterases
    PDE
     D01453  Caffeine hydrate (JP17) <JP>
Drugs listed in the Japanese Pharmacopoeia [BR:br08311]
 Chemicals
  D01453  Caffeine hydrate
BRITE hierarchy
Other DBs
CAS: 5743-12-4
PubChem: 7848516
ChEBI: 31332
DrugBank: DB00201
LigandBox: D01453
NIKKAJI: J244.705C
KCF data Show

ATOM        15
            1   O0  O    24.1379  -11.5446
            2   C8y C    16.6622  -10.8171
            3   C8y C    16.6622  -12.2416
            4   C8y C    17.8649  -10.1105
            5   N4y N    15.3601  -10.3850
            6   N4y N    17.8649  -12.9248
            7   N5x N    15.3601  -12.6737
            8   N4y N    19.0852  -10.8462
            9   O5x O    17.8649   -8.7325
            10  C8x C    14.5428  -11.5409
            11  C8y C    19.0852  -12.1892
            12  C1a C    17.8649  -14.3553
            13  C1a C    20.3055  -10.1632
            14  O5x O    20.3347  -12.8898
            15  C1a C    14.9204   -9.0467
BOND        15
            1     2   3 2
            2     2   4 1
            3     2   5 1
            4     3   6 1
            5     3   7 1
            6     4   8 1
            7     4   9 2
            8     5  10 1
            9     6  11 1
            10    6  12 1
            11    8  13 1
            12   11  14 2
            13    7  10 2
            14    8  11 1
            15    5  15 1

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