| Entry |
|
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| Name |
Dihydroergotamine (INN);
Neomigran (TN) |
|---|
| Formula |
C33H37N5O5
|
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| Exact mass |
583.2795
|
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| Mol weight |
583.68
|
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| Structure |
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| Simcomp |
|
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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 (DG00833): | D02211<US> |
|
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| Efficacy |
Antimigraine, Vasoconstrictor, Serotonin receptor agonist |
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| Comment |
Ergot alkaloid
|
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| Target |
|
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| Pathway |
| hsa04080 | Neuroactive ligand-receptor interaction |
|
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| Metabolism |
Enzyme: CYP3A4 [HSA: 1576]
|
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| Interaction |
|
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| Structure map |
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| Brite |
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
N NERVOUS SYSTEM
N02 ANALGESICS
N02C ANTIMIGRAINE PREPARATIONS
N02CA Ergot alkaloids
N02CA01 Dihydroergotamine
D07837 Dihydroergotamine (INN)
Drug groups [BR:br08330]
Neuropsychiatric agent
DG01472 Dopamine agonist
DG01468 Dopamine D2-receptor agonist
DG00833 Dihydroergotamine
D07837 Dihydroergotamine
DG01964 Ergot alkaloid
DG01982 Antimigraine, ergot alkaloid
DG00833 Dihydroergotamine
D07837 Dihydroergotamine
Analgesic
DG01518 5-HT1B/1D-receptor agonist
DG00833 Dihydroergotamine
D07837 Dihydroergotamine
Metabolizing enzyme substrate
DG01633 CYP3A/CYP3A4 substrate
DG02913 CYP3A4 substrate
DG00833 Dihydroergotamine
D07837 Dihydroergotamine
Target-based classification of drugs [BR:br08310]
G Protein-coupled receptors
Rhodopsin family
Serotonin
HTR1B
D07837 Dihydroergotamine (INN)
HTR1D
D07837 Dihydroergotamine (INN)
Drug metabolizing enzymes and transporters [br08309.html]
Drug metabolizing enzymes
D07837
Drug groups [BR:br08330]
Neuropsychiatric agent
DG01472 Dopamine agonist
DG01468 Dopamine D2-receptor agonist
DG00833 Dihydroergotamine
DG01964 Ergot alkaloid
DG01982 Antimigraine, ergot alkaloid
DG00833 Dihydroergotamine
Analgesic
DG01518 5-HT1B/1D-receptor agonist
DG00833 Dihydroergotamine
Metabolizing enzyme substrate
DG01633 CYP3A/CYP3A4 substrate
DG02913 CYP3A4 substrate
DG00833 Dihydroergotamine
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| Other DBs |
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| LinkDB |
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| KCF data |
ATOM 43
1 C1z C 26.9169 -15.2412
2 N1y N 26.9868 -16.5696
3 C1y C 28.1055 -14.6120
4 O2x O 25.7983 -14.6120
5 O1a O 26.9169 -13.9129
6 C1y C 28.1055 -17.1988
7 C5x C 24.6098 -16.5696
8 N1y N 29.2241 -15.2412
9 C1x C 28.1055 -13.2836
10 C1z C 24.6098 -15.2412
11 C5x C 29.2241 -16.5696
12 C1b C 28.1055 -18.5272
13 O5x O 23.7009 -17.4785
14 C1x C 30.3427 -14.6120
15 C1x C 30.3427 -13.2836
16 N1b N 22.9318 -14.4722
17 C1a C 24.6098 -13.8429
18 O5x O 30.4126 -17.2687
19 C8y C 29.2241 -19.2263
20 C5a C 21.4636 -15.2412
21 C8x C 29.2241 -20.5547
22 C8x C 30.4126 -18.5272
23 C1y C 21.4636 -16.5696
24 O5a O 20.2751 -14.5421
25 C8x C 30.3427 -21.1839
26 C8x C 31.5312 -19.2263
27 C1x C 20.2751 -17.1988
28 C1x C 22.5823 -17.1988
29 C8x C 31.5312 -20.5547
30 C1y C 20.2751 -18.5272
31 N1y N 22.5823 -18.5272
32 C8y C 19.1565 -19.1564
33 C1y C 21.4636 -19.2263
34 C1a C 23.7708 -19.2263
35 C8y C 19.1565 -20.4848
36 C8x C 18.0379 -18.5272
37 C1x C 21.4636 -20.5547
38 C8y C 20.2751 -21.1839
39 C8y C 18.0379 -21.1839
40 C8x C 16.8493 -19.1564
41 C8x C 20.2751 -22.5123
42 N4x N 18.0379 -22.5123
43 C8x C 16.8493 -20.4848
BOND 50
1 1 5 1 #Down
2 2 6 1
3 2 7 1
4 3 8 1
5 3 9 1
6 4 10 1
7 6 11 1
8 6 12 1 #Down
9 7 13 2
10 8 14 1
11 9 15 1
12 10 16 1
13 10 17 1 #Up
14 11 18 2
15 12 19 1
16 16 20 1
17 19 21 2
18 19 22 1
19 23 20 1 #Up
20 20 24 2
21 21 25 1
22 22 26 2
23 23 27 1
24 23 28 1
25 25 29 2
26 27 30 1
27 28 31 1
28 30 32 1
29 30 33 1
30 31 34 1
31 32 35 1
32 32 36 2
33 33 37 1
34 35 38 1
35 35 39 2
36 36 40 1
37 38 41 2
38 39 42 1
39 39 43 1
40 7 10 1
41 8 11 1
42 14 15 1
43 26 29 1
44 31 33 1
45 37 38 1
46 40 43 2
47 41 42 1
48 1 2 1
49 1 3 1
50 1 4 1
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