| Entry |
|
|---|
| Name |
Ergometrine (INN) |
|---|
| Formula |
C19H23N3O2
|
|---|
| Exact mass |
325.179
|
|---|
| Mol weight |
325.4048
|
|---|
| Structure |
|
|---|
| Simcomp |
|
|---|
| Source |
Claviceps purpurea [TAX: 5111]
|
|---|
| Class |
Neuropsychiatric agent
DG01964 Ergot alkaloid
Metabolizing enzyme substrate
DG01633 CYP3A/CYP3A4 substrate
DG02913 CYP3A4 substrate
|
|---|
| Remark |
|
|---|
| Efficacy |
Hemostatic, Oxytocic |
|---|
| Comment |
Ergot alkaloid
|
|---|
| Target |
|
|---|
| Pathway |
| hsa04080 | Neuroactive ligand-receptor interaction |
| hsa04270 | Vascular smooth muscle contraction |
|
|---|
| Metabolism |
Enzyme: CYP3A4 [HSA: 1576]
|
|---|
| Interaction |
|
|---|
| Structure map |
| map07215 | alpha-Adrenergic receptor agonists/antagonists |
|
|---|
| Brite |
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
G GENITO URINARY SYSTEM AND SEX HORMONES
G02 OTHER GYNECOLOGICALS
G02A UTEROTONICS
G02AB Ergot alkaloids
G02AB03 Ergometrine
D07905 Ergometrine (INN)
Drug groups [BR:br08330]
Neuropsychiatric agent
DG01964 Ergot alkaloid
DG00446 Ergometrine
D07905 Ergometrine
Metabolizing enzyme substrate
DG01633 CYP3A/CYP3A4 substrate
DG02913 CYP3A4 substrate
DG00446 Ergometrine
D07905 Ergometrine
Target-based classification of drugs [BR:br08310]
G Protein-coupled receptors
Rhodopsin family
Adrenaline
ADRA1
D07905 Ergometrine (INN)
ADRA2
D07905 Ergometrine (INN)
Drug metabolizing enzymes and transporters [br08309.html]
Drug metabolizing enzymes
D07905
Drug groups [BR:br08330]
Neuropsychiatric agent
DG01964 Ergot alkaloid
DG00446 Ergometrine
Metabolizing enzyme substrate
DG01633 CYP3A/CYP3A4 substrate
DG02913 CYP3A4 substrate
DG00446 Ergometrine
|
|---|
| Other DBs |
|
|---|
| KCF data |
ATOM 24
1 C8x C 13.8716 -16.8751
2 C8x C 13.8716 -18.2154
3 C8x C 15.0709 -16.1696
4 C8y C 16.1996 -16.8751
5 C1x C 18.5981 -18.2154
6 C2y C 17.3989 -16.1696
7 C1y C 18.5981 -16.8751
8 N1y N 19.7974 -16.1696
9 C1y C 18.5281 -14.1238
10 C2x C 17.3994 -14.8292
11 C8y C 16.1996 -18.2154
12 C8y C 15.0709 -18.9209
13 N4x N 15.0709 -20.2612
14 C8x C 17.3989 -20.2612
15 C8y C 17.3989 -18.9209
16 C5a C 18.5287 -12.7129
17 N1b N 19.7980 -12.0780
18 O5a O 17.3294 -12.0780
19 C1c C 20.9267 -12.7834
20 C1b C 22.1260 -12.0780
21 C1a C 20.9967 -16.8751
22 C1a C 20.9267 -14.1238
23 C1x C 19.7974 -14.8292
24 O1a O 23.3252 -12.7834
BOND 27
1 16 17 1
2 4 3 2
3 16 18 2
4 3 1 1
5 17 19 1
6 19 20 1
7 6 7 1
8 8 21 1
9 7 8 1
10 19 22 1 #Down
11 8 23 1
12 23 9 1
13 9 10 1
14 10 6 2
15 4 11 1
16 15 5 1
17 5 7 1
18 6 4 1
19 11 12 2
20 12 13 1
21 14 15 2
22 15 11 1
23 13 14 1
24 1 2 2
25 9 16 1 #Up
26 2 12 1
27 20 24 1
|
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