| Entry |
|
|---|
| 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 |
|
|---|
| Pathway |
|
|---|
| Brite |
Target-based classification of drugs [BR:br08310]
Enzymes
Hydrolases (EC3)
Phosphodiesterases
PDE
D09822 Theosalicin (JAN)
|
|---|
| Other DBs |
|
|---|
| 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
|
|---|
