KEGG   DRUG: Theosalicin
Entry
D09822            Mixture   Drug                                   
Name
Theosalicin (JAN);
Theobromine calcium salicylate
Formula
C7H8N4O2. C7H6O3. Ca
Exact mass
358.059
Mol weight
358.3628
Structure
Simcomp
Component
Calcium salicylate [CPD:C19600], Theobromine, calcium salt [CPD:C19601]
Efficacy
Stimulant (central)
Comment
Xanthine derivative
Target
PDE [HSA:10846 27115 50940 5136 5137 5138 5139 5140 5141 5142 5143 5144 5150 5151 5153 8622] [KO:K18438 K18436 K13298 K13755 K18283 K19021 K13296 K13293 K18437]
  Pathway
hsa00230  Purine metabolism
hsa04020  Calcium signaling pathway
hsa04022  cGMP-PKG signaling pathway
hsa04024  cAMP signaling pathway
Brite
Target-based classification of drugs [BR:br08310]
 Enzymes
  Hydrolases (EC3)
   Phosphodiesterases
    PDE
     D09822  Theosalicin (JAN)
Other DBs
CAS: 8065-51-8
PubChem: 163312226
LinkDB
KCF data

ATOM        24
            1   C8y C    10.0800  -16.1700
            2   C8y C    10.0800  -17.5700
            3   N4y N    11.2924  -18.2700
            4   C8y C    12.5049  -17.5700
            5   N4x N    12.5049  -16.1700
            6   C8y C    11.2924  -15.4700
            7   N4y N     8.7485  -15.7374
            8   C8x C     7.9256  -16.8700
            9   N5x N     8.7485  -18.0026
            10  C1a C    11.2924  -19.6698
            11  O5x O    13.7360  -18.2810
            12  O5x O    11.2924  -14.0702
            13  C1a C     8.3197  -14.4178
            14  C8x C    18.3400  -16.8000
            15  C8x C    18.3400  -18.2000
            16  C8x C    19.5524  -18.9000
            17  C8x C    20.7649  -18.2000
            18  C8y C    20.7649  -16.8000
            19  C8y C    19.5524  -16.1000
            20  C6a C    19.5524  -14.7002
            21  O6a O    18.3232  -13.9903
            22  O6a O    20.7480  -14.0098
            23  O1a O    21.9960  -16.0890
            24  Z   Ca   15.5400  -15.6800
BOND        24
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     8   9 2
            10    2   9 1
            11    3  10 1
            12    4  11 2
            13    6  12 2
            14    7  13 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   14  19 1
            21   19  20 1
            22   20  21 2
            23   20  22 1
            24   18  23 1

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