KEGG   DRUG: Caffeine citrateHelp
Entry
D07603                      Drug                                   

Name
Caffeine citrate (USP);
Cafcit (TN)
Product
  Generic
Formula
C8H10N4O2. C6H8O7
Exact mass
386.1074
Mol weight
386.3141
Structure
Mol fileKCF fileDB search
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
ATC code: N06BC01
Chemical structure group: DG00974
Product (DG00974): D00528<JP> D01453<JP> D07603<US>
Efficacy
Stimulant (central), Analeptic, 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
      D07603  Caffeine citrate (USP) <US>
Classification of Japanese OTC drugs [BR:br08313]
 Agents for nervous and sensory systems
  05 Alertness drug
   D07603  Caffeine citrate (USP)
Risk category of Japanese OTC drugs [BR:br08312]
 Third-class OTC drugs
  Inorganic and organic chemicals
   Anhydrous caffeine
    D07603  Caffeine citrate (USP)
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Adenosine
    ADORA1
     D07603  Caffeine citrate (USP) <US>
    ADORA2A
     D07603  Caffeine citrate (USP) <US>
 Enzymes
  Hydrolases (EC3)
   Phosphodiesterases
    PDE
     D07603  Caffeine citrate (USP) <US>
New drug approvals in Europe [br08329.html]
 European public assessment reports (EPAR) authorised medicine
  D07603
BRITE hierarchy
Other DBs
CAS: 69-22-7
PubChem: 51091913
ChEMBL: CHEMBL1200569
LigandBox: D07603
NIKKAJI: J535.358K
KCF data Show

ATOM        27
            1   C8y C    16.7313   -7.4914
            2   C8y C    16.7313   -8.9615
            3   C8y C    17.9214   -6.7913
            4   N4y N    15.4712   -7.0713
            5   N4y N    17.9214   -9.5915
            6   N5x N    15.4712   -9.3815
            7   N4y N    19.1815   -7.5614
            8   O5x O    17.9214   -5.4612
            9   C8x C    14.6311   -8.2614
            10  C1a C    14.9811   -5.7412
            11  C8y C    19.1815   -8.8915
            12  C1a C    17.9214  -11.0617
            13  C1a C    20.3716   -6.8613
            14  O5x O    20.4416   -9.5915
            15  C1d C    27.5800   -7.6300
            16  C1b C    26.3900   -8.3300
            17  C1b C    28.7700   -8.3300
            18  C6a C    28.2800   -6.4400
            19  O1a O    26.8800   -6.4400
            20  C6a C    25.2000   -7.7000
            21  C6a C    28.7700   -9.7300
            22  O6a O    27.5800   -5.2500
            23  O6a O    29.6800   -6.4400
            24  O6a O    23.9400   -8.4000
            25  O6a O    25.2000   -6.3000
            26  O6a O    30.0300  -10.4300
            27  O6a O    27.5800  -10.4300
BOND        27
            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
            16   15  16 1
            17   15  17 1
            18   15  18 1
            19   15  19 1
            20   16  20 1
            21   17  21 1
            22   18  22 1
            23   18  23 2
            24   20  24 1
            25   20  25 2
            26   21  26 1
            27   21  27 2

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