| Entry |
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| Name |
Dihydroergotamine tartrate;
Divegal (TN) |
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| Formula |
(C33H37N5O5)2. C4H6O6
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| Exact mass |
1316.5754
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| Mol weight |
1317.4416
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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
D07838 Dihydroergotamine tartrate
Drug groups [BR:br08330]
Neuropsychiatric agent
DG01472 Dopamine agonist
DG01468 Dopamine D2-receptor agonist
DG00833 Dihydroergotamine
D07838 Dihydroergotamine tartrate
DG01964 Ergot alkaloid
DG01982 Antimigraine, ergot alkaloid
DG00833 Dihydroergotamine
D07838 Dihydroergotamine tartrate
Analgesic
DG01518 5-HT1B/1D-receptor agonist
DG00833 Dihydroergotamine
D07838 Dihydroergotamine tartrate
Metabolizing enzyme substrate
DG01633 CYP3A/CYP3A4 substrate
DG02913 CYP3A4 substrate
DG00833 Dihydroergotamine
D07838 Dihydroergotamine tartrate
Target-based classification of drugs [BR:br08310]
G Protein-coupled receptors
Rhodopsin family
Serotonin
HTR1B
D07838 Dihydroergotamine tartrate
HTR1D
D07838 Dihydroergotamine tartrate
Drug metabolizing enzymes and transporters [br08309.html]
Drug metabolizing enzymes
D07838
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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| KCF data |
ATOM 96
1 C1z C 24.2900 -15.6800
2 N1y N 24.3600 -17.0100
3 C1y C 25.4800 -15.0500
4 O2x O 23.1700 -15.0500
5 O1a O 24.2900 -14.3500
6 C1y C 25.4800 -17.6400
7 C5x C 21.9800 -17.0100
8 N1y N 26.6000 -15.6800
9 C1x C 25.4800 -13.7200
10 C1z C 21.9800 -15.6800
11 C5x C 26.6000 -17.0100
12 C1b C 25.4800 -18.9700
13 O5x O 21.0700 -17.9200
14 C1x C 27.7200 -15.0500
15 C1x C 27.7200 -13.7200
16 N1b N 20.3000 -14.9100
17 C1a C 21.9800 -14.2800
18 O5x O 27.7900 -17.7100
19 C8y C 26.6000 -19.6700
20 C5a C 18.8300 -15.6800
21 C8x C 26.6000 -21.0000
22 C8x C 27.7900 -18.9700
23 C1y C 18.8300 -17.0100
24 O5a O 17.6400 -14.9800
25 C8x C 27.7200 -21.6300
26 C8x C 28.9100 -19.6700
27 C1x C 17.6400 -17.6400
28 C1x C 19.9500 -17.6400
29 C8x C 28.9100 -21.0000
30 C1y C 17.6400 -18.9700
31 N1y N 19.9500 -18.9700
32 C8y C 16.5200 -19.6000
33 C1y C 18.8300 -19.6700
34 C1a C 21.1400 -19.6700
35 C8y C 16.5200 -20.9300
36 C8x C 15.4000 -18.9700
37 C1x C 18.8300 -21.0000
38 C8y C 17.6400 -21.6300
39 C8y C 15.4000 -21.6300
40 C8x C 14.2100 -19.6000
41 C8x C 17.6400 -22.9600
42 N4x N 15.4000 -22.9600
43 C8x C 14.2100 -20.9300
44 O6a O 32.2700 -19.3200
45 C6a C 33.4600 -18.6200
46 C1c C 34.7200 -19.3200
47 C1c C 35.9100 -18.6200
48 C6a C 37.1000 -19.3200
49 O6a O 38.3600 -18.6200
50 O6a O 37.1000 -20.7200
51 O6a O 33.4600 -17.2200
52 O1a O 34.7200 -20.7200
53 O1a O 35.9100 -17.2200
54 C1z C 24.2900 -15.6800
55 O1a O 24.2900 -14.3500
56 N1y N 24.3600 -17.0100
57 C1y C 25.4800 -17.6400
58 C5x C 26.6000 -17.0100
59 O5x O 27.7900 -17.7100
60 N1y N 26.6000 -15.6800
61 C1y C 25.4800 -15.0500
62 C1x C 25.4800 -13.7200
63 C1x C 27.7200 -13.7200
64 C1x C 27.7200 -15.0500
65 C1b C 25.4800 -18.9700
66 C8y C 26.6000 -19.6700
67 C8x C 26.6000 -21.0000
68 C8x C 27.7200 -21.6300
69 C8x C 28.9100 -21.0000
70 C8x C 28.9100 -19.6700
71 C8x C 27.7900 -18.9700
72 C5x C 21.9800 -17.0100
73 O5x O 21.0700 -17.9200
74 C1z C 21.9800 -15.6800
75 O2x O 23.1700 -15.0500
76 N1b N 20.3000 -14.9100
77 C5a C 18.8300 -15.6800
78 C1y C 18.8300 -17.0100
79 C1x C 17.6400 -17.6400
80 C1y C 17.6400 -18.9700
81 C8y C 16.5200 -19.6000
82 C8y C 16.5200 -20.9300
83 C8y C 17.6400 -21.6300
84 C8x C 17.6400 -22.9600
85 N4x N 15.4000 -22.9600
86 C8y C 15.4000 -21.6300
87 C8x C 14.2100 -20.9300
88 C8x C 14.2100 -19.6000
89 C8x C 15.4000 -18.9700
90 C1x C 18.8300 -21.0000
91 C1y C 18.8300 -19.6700
92 N1y N 19.9500 -18.9700
93 C1x C 19.9500 -17.6400
94 C1a C 21.1400 -19.6700
95 O5a O 17.6400 -14.9800
96 C1a C 21.9800 -14.2800
BOND 109
1 44 45 1
2 45 46 1
3 46 47 1
4 47 48 1
5 48 49 1
6 48 50 2
7 45 51 2
8 46 52 1 #Up
9 47 53 1 #Up
10 1 5 1 #Down
11 2 6 1
12 2 7 1
13 3 8 1
14 3 9 1
15 4 10 1
16 6 11 1
17 6 12 1 #Down
18 7 13 2
19 8 14 1
20 9 15 1
21 10 16 1
22 10 17 1 #Up
23 11 18 2
24 12 19 1
25 16 20 1
26 19 21 2
27 19 22 1
28 23 20 1 #Up
29 20 24 2
30 21 25 1
31 22 26 2
32 23 27 1
33 23 28 1
34 25 29 2
35 27 30 1
36 28 31 1
37 30 32 1
38 30 33 1
39 31 34 1
40 32 35 1
41 32 36 2
42 33 37 1
43 35 38 1
44 35 39 2
45 36 40 1
46 38 41 2
47 39 42 1
48 39 43 1
49 7 10 1
50 8 11 1
51 14 15 1
52 26 29 1
53 31 33 1
54 37 38 1
55 40 43 2
56 41 42 1
57 1 2 1
58 1 3 1
59 1 4 1
60 54 55 1 #Down
61 56 57 1
62 56 72 1
63 61 60 1
64 61 62 1
65 75 74 1
66 57 58 1
67 57 65 1 #Down
68 72 73 2
69 60 64 1
70 62 63 1
71 74 76 1
72 74 96 1 #Up
73 58 59 2
74 65 66 1
75 76 77 1
76 66 67 2
77 66 71 1
78 78 77 1 #Up
79 77 95 2
80 67 68 1
81 71 70 2
82 78 79 1
83 78 93 1
84 68 69 2
85 79 80 1
86 93 92 1
87 80 81 1
88 80 91 1
89 92 94 1
90 81 82 1
91 81 89 2
92 91 90 1
93 82 83 1
94 82 86 2
95 89 88 1
96 83 84 2
97 86 85 1
98 86 87 1
99 72 74 1
100 60 58 1
101 64 63 1
102 70 69 1
103 92 91 1
104 90 83 1
105 88 87 2
106 84 85 1
107 54 56 1
108 54 61 1
109 54 75 1
BRACKET 1 13.3000 -23.9400 13.3000 -12.7400
1 29.6800 -12.7400 29.6800 -23.9400
1 2
ORIGINAL 1 1 5 2 6 11 18 8 3 9 15 14 44 12 19 21 25
1 29 26 22 7 13 10 4 16 20 23 27 30 32 35 38 41
1 42 39 43 40 36 37 33 31 28 34 46 45 24 17
REPEAT 1 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72
1 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88
1 89 90 91 92 93 94 95 96 97 98 99 100 101 102
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