| Entry |
|
|---|
| Name |
Hexocyclium metilsulfate (INN);
Hexocyclium methyl sulfate;
Tral (TN) |
|---|
| Formula |
C20H33N2O. CH3SO4
|
|---|
| Exact mass |
428.2345
|
|---|
| Mol weight |
428.5859
|
|---|
| Structure |
|
|---|
| Simcomp |
|
|---|
| Class |
Neuropsychiatric agent
DG01491 Muscarinic cholinergic receptor antagonist
|
|---|
| Remark |
|
|---|
| Efficacy |
Antispasmodic, Muscarinic acetylcholine receptor antagonist |
|---|
| Comment |
Quaternary ammonium compound
|
|---|
| Target |
|
|---|
| Pathway |
| hsa04080 | Neuroactive ligand-receptor interaction |
|
|---|
| Interaction |
|
|---|
| Brite |
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
A ALIMENTARY TRACT AND METABOLISM
A03 DRUGS FOR FUNCTIONAL GASTROINTESTINAL DISORDERS
A03A DRUGS FOR FUNCTIONAL GASTROINTESTINAL DISORDERS
A03AB Synthetic anticholinergics, quaternary ammonium compounds
A03AB10 Hexocyclium
D01003 Hexocyclium metilsulfate (INN)
Drug groups [BR:br08330]
Neuropsychiatric agent
DG01491 Muscarinic cholinergic receptor antagonist
DG00039 Hexocyclium
D01003 Hexocyclium metilsulfate
Target-based classification of drugs [BR:br08310]
G Protein-coupled receptors
Rhodopsin family
Acetylcholine (muscarinic)
CHRM3
D01003 Hexocyclium metilsulfate (INN)
Drug groups [BR:br08330]
Neuropsychiatric agent
DG01491 Muscarinic cholinergic receptor antagonist
DG00039 Hexocyclium
|
|---|
| Other DBs |
|
|---|
| KCF data |
ATOM 29
1 C8x C 25.6900 -22.3300
2 C8x C 26.8800 -21.6300
3 C8x C 26.8800 -20.2300
4 C8x C 25.6900 -19.5300
5 C8y C 24.5000 -20.2300
6 C8x C 24.5000 -21.5600
7 C1x C 24.5700 -17.4300
8 C1y C 23.3100 -18.1300
9 C1d C 23.3100 -19.4600
10 C1x C 24.5700 -16.0300
11 C1x C 23.3800 -15.3300
12 C1x C 22.1900 -16.0300
13 C1x C 22.1200 -17.3600
14 C1b C 22.1200 -20.1600
15 N1y N 20.9300 -19.4600
16 C1x C 20.9300 -18.0600
17 C1x C 19.7400 -17.3600
18 N2y N 18.5500 -18.0600 #+
19 C1x C 18.4800 -19.3900
20 C1x C 19.6700 -20.0900
21 O1a O 24.5224 -18.7600
22 C1a C 17.3376 -17.3600
23 C1a C 17.3376 -18.7600
24 S4a S 30.5900 -20.5800
25 O2a O 29.3300 -20.5800
26 O1d O 30.5900 -21.9800
27 O1d O 30.5900 -19.1100
28 O1d O 31.9900 -20.5800 #-
29 C1a C 28.6300 -19.3900
BOND 30
1 1 2 2
2 2 3 1
3 3 4 2
4 4 5 1
5 5 6 2
6 1 6 1
7 7 8 1
8 8 9 1
9 5 9 1
10 7 10 1
11 10 11 1
12 11 12 1
13 12 13 1
14 8 13 1
15 9 14 1
16 14 15 1
17 15 16 1
18 16 17 1
19 17 18 1
20 18 19 1
21 19 20 1
22 15 20 1
23 9 21 1
24 18 22 1
25 18 23 1
26 24 25 1
27 24 26 2
28 24 27 2
29 24 28 1
30 25 29 1
|
|---|
