| Entry |
|
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| Name |
Ergotamine (INN) |
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| Formula |
C33H35N5O5
|
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| Exact mass |
581.2638
|
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| Mol weight |
581.66
|
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| Structure |
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| Simcomp |
|
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| Source |
Claviceps purpurea [TAX: 5111]
|
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| Class |
Neuropsychiatric agent
DG01472 Dopamine agonist
DG01468 Dopamine D2-receptor agonist
DG01964 Ergot alkaloid
DG01982 Antimigraine, ergot alkaloid
Analgesic
DG01518 5-HT1B/1D-receptor agonist
Metabolizing enzyme substrate
DG01633 CYP3A/CYP3A4 substrate
DG02913 CYP3A4 substrate
|
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| Remark |
| Product (DG00834): | D00679<US> |
|
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| Efficacy |
Antimigraine, Vasoconstrictor, alpha1-Adrenergic receptor antagonist, Serotonin receptor antagonist |
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| Comment |
Ergot alkaloid
|
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| Target |
|
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| Pathway |
| hsa04080 | Neuroactive ligand-receptor interaction |
| hsa04270 | Vascular smooth muscle contraction |
|
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| Metabolism |
Enzyme: CYP3A4 [HSA: 1576]
|
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| Interaction |
|
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| Structure map |
| map07215 | alpha-Adrenergic receptor agonists/antagonists |
|
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| Brite |
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
G GENITO URINARY SYSTEM AND SEX HORMONES
G02 OTHER GYNECOLOGICALS
G02A UTEROTONICS
G02AB Ergot alkaloids
G02AB02 Ergot alkaloids
D07906 Ergotamine (INN)
N NERVOUS SYSTEM
N02 ANALGESICS
N02C ANTIMIGRAINE PREPARATIONS
N02CA Ergot alkaloids
N02CA02 Ergotamine
D07906 Ergotamine (INN)
Drug groups [BR:br08330]
Neuropsychiatric agent
DG01472 Dopamine agonist
DG01468 Dopamine D2-receptor agonist
DG00834 Ergotamine
D07906 Ergotamine
DG01964 Ergot alkaloid
DG01982 Antimigraine, ergot alkaloid
DG00834 Ergotamine
D07906 Ergotamine
Analgesic
DG01518 5-HT1B/1D-receptor agonist
DG00834 Ergotamine
D07906 Ergotamine
Metabolizing enzyme substrate
DG01633 CYP3A/CYP3A4 substrate
DG02913 CYP3A4 substrate
DG00834 Ergotamine
D07906 Ergotamine
Target-based classification of drugs [BR:br08310]
G Protein-coupled receptors
Rhodopsin family
Adrenaline
ADRA1
D07906 Ergotamine (INN)
Serotonin
HTR1A
D07906 Ergotamine (INN)
HTR1B
D07906 Ergotamine (INN)
HTR1D
D07906 Ergotamine (INN)
Drug metabolizing enzymes and transporters [br08309.html]
Drug metabolizing enzymes
D07906
Drug groups [BR:br08330]
Neuropsychiatric agent
DG01472 Dopamine agonist
DG01468 Dopamine D2-receptor agonist
DG00834 Ergotamine
DG01964 Ergot alkaloid
DG01982 Antimigraine, ergot alkaloid
DG00834 Ergotamine
Analgesic
DG01518 5-HT1B/1D-receptor agonist
DG00834 Ergotamine
Metabolizing enzyme substrate
DG01633 CYP3A/CYP3A4 substrate
DG02913 CYP3A4 substrate
DG00834 Ergotamine
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| Other DBs |
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| LinkDB |
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| KCF data |
ATOM 43
1 C8y C 21.2333 -19.7636
2 C8y C 21.2333 -21.0251
3 C8y C 22.4247 -21.7259
4 C1x C 23.5461 -21.0251
5 C1y C 23.5461 -19.7636
6 C2y C 22.4247 -19.0627
7 C8x C 20.1119 -19.0627
8 C8x C 18.9906 -19.7636
9 C8x C 18.9906 -21.0251
10 C8y C 20.1119 -21.7259
11 N4x N 20.1119 -23.0576
12 C8x C 22.4247 -23.0576
13 N1y N 24.7376 -19.0627
14 C1x C 24.7376 -17.7311
15 C1y C 23.5461 -17.1003
16 C2x C 22.4247 -17.7311
17 C1a C 25.8589 -19.7636
18 C5a C 23.5461 -15.7687
19 O5a O 22.4247 -15.0678
20 N1b N 25.1581 -15.0678
21 C1z C 26.7700 -15.6986
22 O2x O 27.8914 -15.0678
23 C1z C 29.0829 -15.7687
24 N1y N 29.0829 -17.0302
25 C5x C 26.7700 -17.0302
26 C1y C 30.2042 -17.7311
27 C5x C 31.3256 -17.0302
28 N1y N 31.3256 -15.7687
29 C1y C 30.2042 -15.0678
30 O5x O 32.5170 -17.7311
31 C1x C 32.5170 -15.0678
32 C1x C 32.5170 -13.7362
33 C1x C 30.2042 -13.7362
34 O5x O 25.8589 -18.0114
35 C1a C 26.7700 -14.3670
36 C1b C 30.2042 -19.0627
37 C8y C 31.3957 -19.7636
38 C8x C 31.3957 -21.0251
39 C8x C 32.5170 -21.7259
40 C8x C 33.6384 -21.0251
41 C8x C 33.6384 -19.7636
42 C8x C 32.5170 -19.0627
43 O1a O 29.0829 -14.4371
BOND 50
1 1 2 1
2 2 3 1
3 3 4 1
4 4 5 1
5 5 6 1
6 1 6 1
7 1 7 2
8 7 8 1
9 8 9 2
10 9 10 1
11 2 10 2
12 10 11 1
13 3 12 2
14 11 12 1
15 5 13 1
16 13 14 1
17 14 15 1
18 15 16 1
19 6 16 2
20 13 17 1
21 18 19 2
22 18 20 1
23 21 20 1 #Down
24 15 18 1 #Up
25 21 22 1
26 22 23 1
27 23 24 1
28 21 25 1
29 25 24 1
30 24 26 1
31 26 27 1
32 27 28 1
33 28 29 1
34 23 29 1
35 27 30 2
36 28 31 1
37 31 32 1
38 29 33 1
39 33 32 1
40 25 34 2
41 21 35 1 #Up
42 36 37 1
43 37 38 2
44 38 39 1
45 39 40 2
46 40 41 1
47 41 42 2
48 37 42 1
49 26 36 1 #Down
50 23 43 1 #Down
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