| Entry |
|
|---|
| Name |
Theophylline (USP);
Theophylline monohydrate;
Accurbron (TN) |
|---|
| Formula |
C7H8N4O2. H2O
|
|---|
| Exact mass |
198.0753
|
|---|
| Mol weight |
198.1793
|
|---|
| Structure |
|
|---|
| Simcomp |
|
|---|
| Class |
Respiratory system agent
DG01616 Xanthine derivative
DG01609 Xanthine-type bronchodilator
Metabolizing enzyme substrate
DG01892 CYP1A2 substrate
|
|---|
| Remark |
| Product (DG01061): | D00371<JP/US> |
|
|---|
| Efficacy |
Bronchodilator, Phosphodiesterase inhibitor |
|---|
| Comment |
Xanthine derivative
|
|---|
| Target |
|
|---|
| Pathway |
| hsa04080 | Neuroactive ligand-receptor interaction |
| hsa04270 | Vascular smooth muscle contraction |
|
|---|
| Metabolism |
Enzyme: CYP1A2 [HSA: 1544]
|
|---|
| Interaction |
|
|---|
| Brite |
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
R RESPIRATORY SYSTEM
R03 DRUGS FOR OBSTRUCTIVE AIRWAY DISEASES
R03D OTHER SYSTEMIC DRUGS FOR OBSTRUCTIVE AIRWAY DISEASES
R03DA Xanthines
R03DA04 Theophylline
D06103 Theophylline (USP)
Risk category of Japanese OTC drugs [BR:br08312]
First-class OTC drugs
Inorganic and organic chemicals
Theophylline
D06103 Theophylline (USP)
Drug groups [BR:br08330]
Respiratory system agent
DG01616 Xanthine derivative
DG01609 Xanthine-type bronchodilator
DG01061 Theophylline
D06103 Theophylline
Metabolizing enzyme substrate
DG01892 CYP1A2 substrate
DG01061 Theophylline
D06103 Theophylline
Target-based classification of drugs [BR:br08310]
G Protein-coupled receptors
Rhodopsin family
Adenosine
ADORA1
D06103 Theophylline (USP)
ADORA2B
D06103 Theophylline (USP)
Enzymes
Hydrolases (EC3)
Phosphodiesterases
PDE
D06103 Theophylline (USP)
Drug metabolizing enzymes and transporters [br08309.html]
Drug metabolizing enzymes
D06103
Drug groups [BR:br08330]
Respiratory system agent
DG01616 Xanthine derivative
DG01609 Xanthine-type bronchodilator
DG01061 Theophylline
Metabolizing enzyme substrate
DG01892 CYP1A2 substrate
DG01061 Theophylline
|
|---|
| Other DBs |
|
|---|
| LinkDB |
|
|---|
| KCF data |
ATOM 14
1 C8y C 24.1848 -17.2082
2 C8y C 24.1848 -18.6318
3 C8y C 25.3867 -16.5023
4 N4x N 22.8837 -16.7764
5 N4y N 25.3867 -19.3144
6 N5x N 22.8837 -19.0636
7 N4y N 26.6061 -17.2374
8 O5x O 25.3867 -15.1253
9 C8x C 22.0669 -17.9317
10 C8y C 26.6061 -18.5794
11 C1a C 25.3867 -20.7440
12 C1a C 27.8547 -16.5606
13 O5x O 27.8547 -19.2794
14 O0 O 31.7800 -18.0600
BOND 14
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 5 10 1
10 5 11 1
11 7 12 1
12 10 13 2
13 6 9 2
14 7 10 1
|
|---|
