| Entry |
|
|---|
| Name |
Caffeine hydrate (JP18);
Caffeine monohydrate;
Caffeine (TN) |
|---|
| Formula |
C8H10N4O2. H2O
|
|---|
| Exact mass |
212.0909
|
|---|
| Mol weight |
212.2059
|
|---|
| Structure |
|
|---|
| Simcomp |
|
|---|
| Source |
Coffea arabica [TAX: 13443]
|
|---|
| Class |
Respiratory system agent
DG01616 Xanthine derivative
DG01612 Xanthine-type central nervous system stimulant
Metabolizing enzyme substrate
DG01892 CYP1A2 substrate
DG02855 CYP2E1 substrate
DG01633 CYP3A/CYP3A4 substrate
DG02913 CYP3A4 substrate
|
|---|
| Remark |
| Therapeutic category: | 2115 |
| Product (DG00974): | D00528<JP> D01453<JP> D07603<US> |
| Product (mixture): | D12295<US> |
|
|---|
| Efficacy |
Stimulant (central), Adenosine receptor antagonist, Phosphodiesterase inhibitor |
|---|
| Comment |
Xanthine derivative
|
|---|
| Target |
|
|---|
| Pathway |
| hsa04080 | Neuroactive ligand-receptor interaction |
| hsa04270 | Vascular smooth muscle contraction |
|
|---|
| Metabolism |
Enzyme: CYP1A2 [HSA: 1544]; CYP3A4 [HSA: 1576], CYP2E1 [HSA: 1571]
|
|---|
| Interaction |
|
|---|
| Brite |
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
D DERMATOLOGICALS
D11 OTHER DERMATOLOGICAL PREPARATIONS
D11A OTHER DERMATOLOGICAL PREPARATIONS
D11AX Other dermatologicals
D11AX26 Caffeine
D01453 Caffeine hydrate (JP18) <JP>
N NERVOUS SYSTEM
N06 PSYCHOANALEPTICS
N06B PSYCHOSTIMULANTS, AGENTS USED FOR ADHD AND NOOTROPICS
N06BC Xanthine derivatives
N06BC01 Caffeine
D01453 Caffeine hydrate (JP18) <JP>
Therapeutic category of drugs in Japan [BR:br08301]
2 Agents affecting individual organs
21 Cardiovascular agents
211 Cardiotonics
2115 Caffeines
D01453 Caffeine hydrate (JP18)
Classification of Japanese OTC drugs [BR:br08313]
Agents for nervous and sensory systems
05 Alertness drug
D01453 Caffeine hydrate (JP18)
Risk category of Japanese OTC drugs [BR:br08312]
Third-class OTC drugs
Inorganic and organic chemicals
Anhydrous caffeine
D01453 Caffeine hydrate (JP18)
Drug groups [BR:br08330]
Respiratory system agent
DG01616 Xanthine derivative
DG01612 Xanthine-type central nervous system stimulant
DG00974 Caffeine
D01453 Caffeine hydrate
Metabolizing enzyme substrate
DG01892 CYP1A2 substrate
DG00974 Caffeine
D01453 Caffeine hydrate
DG02855 CYP2E1 substrate
DG00974 Caffeine
D01453 Caffeine hydrate
DG01633 CYP3A/CYP3A4 substrate
DG02913 CYP3A4 substrate
DG00974 Caffeine
D01453 Caffeine hydrate
Target-based classification of drugs [BR:br08310]
G Protein-coupled receptors
Rhodopsin family
Adenosine
ADORA1
D01453 Caffeine hydrate (JP18) <JP>
ADORA2A
D01453 Caffeine hydrate (JP18) <JP>
Enzymes
Hydrolases (EC3)
Phosphodiesterases
PDE
D01453 Caffeine hydrate (JP18) <JP>
Drugs listed in the Japanese Pharmacopoeia [BR:br08311]
Chemicals
D01453 Caffeine hydrate
Drug metabolizing enzymes and transporters [br08309.html]
Drug metabolizing enzymes
D01453
Drug groups [BR:br08330]
Respiratory system agent
DG01616 Xanthine derivative
DG01612 Xanthine-type central nervous system stimulant
DG00974 Caffeine
Metabolizing enzyme substrate
DG01892 CYP1A2 substrate
DG00974 Caffeine
DG02855 CYP2E1 substrate
DG00974 Caffeine
DG01633 CYP3A/CYP3A4 substrate
DG02913 CYP3A4 substrate
DG00974 Caffeine
|
|---|
| Other DBs |
|
|---|
| KCF data |
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
|
|---|
