| Entry |
|
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| Name |
Ergotamine tartrate (JP18/USP);
Ergomar (TN) |
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| Product |
|
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| Generic |
|
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| Formula |
(C33H35N5O5)2. C4H6O6
|
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| Exact mass |
1312.5441
|
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| Mol weight |
1313.4098
|
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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 (DG00834): | D00679<US> |
| Product (mixture): | D07585<JP> D07600<US> |
|
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| Efficacy |
Antimigraine, Vasoconstrictor, alpha1-Adrenergic receptor antagonist, Serotonin receptor antagonist |
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| Comment |
Elgot 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]
N NERVOUS SYSTEM
N02 ANALGESICS
N02C ANTIMIGRAINE PREPARATIONS
N02CA Ergot alkaloids
N02CA02 Ergotamine
D00679 Ergotamine tartrate (JP18/USP) <US>
USP drug classification [BR:br08302]
Antimigraine Agents
Ergot Alkaloids
Ergotamine
D00679 Ergotamine tartrate (JP18/USP)
Drug groups [BR:br08330]
Neuropsychiatric agent
DG01472 Dopamine agonist
DG01468 Dopamine D2-receptor agonist
DG00834 Ergotamine
D00679 Ergotamine tartrate
DG01964 Ergot alkaloid
DG01982 Antimigraine, ergot alkaloid
DG00834 Ergotamine
D00679 Ergotamine tartrate
Analgesic
DG01518 5-HT1B/1D-receptor agonist
DG00834 Ergotamine
D00679 Ergotamine tartrate
Metabolizing enzyme substrate
DG01633 CYP3A/CYP3A4 substrate
DG02913 CYP3A4 substrate
DG00834 Ergotamine
D00679 Ergotamine tartrate
Target-based classification of drugs [BR:br08310]
G Protein-coupled receptors
Rhodopsin family
Adrenaline
ADRA1
D00679 Ergotamine tartrate (JP18/USP) <US>
Serotonin
HTR1A
D00679 Ergotamine tartrate (JP18/USP) <US>
HTR1B
D00679 Ergotamine tartrate (JP18/USP) <US>
HTR1D
D00679 Ergotamine tartrate (JP18/USP) <US>
Drugs listed in the Japanese Pharmacopoeia [BR:br08311]
Chemicals
D00679 Ergotamine tartrate
Drug metabolizing enzymes and transporters [br08309.html]
Drug metabolizing enzymes
D00679
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 96
1 C1z C 20.7987 -14.2382
2 N1y N 20.7919 -15.5582
3 C1y C 21.9436 -13.5783
4 O2x O 19.6404 -13.5783
5 O1a O 20.7853 -12.9184
6 C1y C 21.9301 -16.2250
7 C5x C 18.5022 -15.5649
8 N1y N 23.0817 -14.2450
9 C1x C 21.9436 -12.2583
10 C1z C 18.5022 -14.2382
11 C5x C 23.0749 -15.5717
12 C1b C 21.9301 -17.5448
13 O5x O 17.5595 -16.5011
14 C1x C 24.2266 -13.5918
15 C1x C 24.2332 -12.2651
16 N1b N 16.8119 -13.5043
17 C1a C 18.4956 -12.8241
18 O5x O 24.2266 -16.2384
19 C8y C 23.0614 -18.2115
20 C5a C 15.3169 -14.2247
21 C8x C 23.0480 -19.5315
22 C8x C 24.2063 -17.5583
23 C1y C 15.3169 -15.5582
24 O5a O 14.1653 -13.5648
25 C8x C 24.1862 -20.1983
26 C8x C 25.3376 -18.2250
27 C2x C 14.1653 -16.2115
28 C1x C 16.4551 -16.2115
29 C8x C 25.3310 -19.5450
30 C2y C 14.1653 -17.5381
31 N1y N 16.4551 -17.5381
32 C8y C 13.0138 -18.1914
33 C1y C 15.3169 -18.2049
34 C1a C 17.6066 -18.2049
35 C8y C 13.0138 -19.5247
36 C8x C 11.8690 -17.5313
37 C1x C 15.3101 -19.5315
38 C8y C 14.1586 -20.1848
39 C8y C 11.8690 -20.1848
40 C8x C 10.7242 -18.1914
41 C8x C 14.1586 -21.5046
42 N4x N 11.8690 -21.5046
43 C8x C 10.7242 -19.5247
44 C1c C 30.7344 -17.4708
45 C1c C 31.9466 -16.7704
46 C6a C 29.5222 -16.7771
47 O1a O 30.7412 -18.8716
48 C6a C 33.1588 -17.4641
49 O1a O 31.9399 -15.3629
50 O6a O 28.3100 -17.4776
51 O6a O 29.5155 -15.3696
52 O6a O 34.3710 -16.7636
53 O6a O 33.1519 -18.8648
54 C1z C 20.7987 -14.2382
55 N1y N 20.7919 -15.5582
56 C1y C 21.9301 -16.2250
57 C5x C 23.0749 -15.5717
58 O5x O 24.2266 -16.2384
59 N1y N 23.0817 -14.2450
60 C1y C 21.9436 -13.5783
61 C1x C 21.9436 -12.2583
62 C1x C 24.2332 -12.2651
63 C1x C 24.2266 -13.5918
64 C1b C 21.9301 -17.5448
65 C8y C 23.0614 -18.2115
66 C8x C 23.0480 -19.5315
67 C8x C 24.1862 -20.1983
68 C8x C 25.3310 -19.5450
69 C8x C 25.3376 -18.2250
70 C8x C 24.2063 -17.5583
71 C5x C 18.5022 -15.5649
72 O5x O 17.5595 -16.5011
73 C1z C 18.5022 -14.2382
74 O2x O 19.6404 -13.5783
75 N1b N 16.8119 -13.5043
76 C5a C 15.3169 -14.2247
77 C1y C 15.3169 -15.5582
78 C2x C 14.1653 -16.2115
79 C2y C 14.1653 -17.5381
80 C8y C 13.0138 -18.1914
81 C8y C 13.0138 -19.5247
82 C8y C 14.1586 -20.1848
83 C8x C 14.1586 -21.5046
84 N4x N 11.8690 -21.5046
85 C8y C 11.8690 -20.1848
86 C8x C 10.7242 -19.5247
87 C8x C 10.7242 -18.1914
88 C8x C 11.8690 -17.5313
89 C1x C 15.3101 -19.5315
90 C1y C 15.3169 -18.2049
91 N1y N 16.4551 -17.5381
92 C1x C 16.4551 -16.2115
93 C1a C 17.6066 -18.2049
94 O5a O 14.1653 -13.5648
95 C1a C 18.4956 -12.8241
96 O1a O 20.7853 -12.9184
BOND 109
1 44 45 1
2 44 46 1
3 44 47 1 #Up
4 45 48 1
5 45 49 1 #Up
6 46 50 1
7 46 51 2
8 48 52 1
9 48 53 2
10 1 2 1
11 1 3 1
12 1 4 1
13 1 5 1 #Down
14 2 6 1
15 2 7 1
16 3 8 1
17 3 9 1
18 4 10 1
19 6 11 1
20 6 12 1 #Down
21 7 13 2
22 8 14 1
23 9 15 1
24 10 16 1 #Down
25 10 17 1 #Up
26 11 18 2
27 12 19 1
28 16 20 1
29 19 21 2
30 19 22 1
31 23 20 1 #Up
32 20 24 2
33 21 25 1
34 22 26 2
35 23 27 1
36 23 28 1
37 25 29 2
38 27 30 2
39 28 31 1
40 30 32 1
41 30 33 1
42 31 34 1
43 32 35 1
44 32 36 2
45 33 37 1
46 35 38 1
47 35 39 2
48 36 40 1
49 38 41 2
50 39 42 1
51 39 43 1
52 7 10 1
53 8 11 1
54 14 15 1
55 26 29 1
56 31 33 1
57 37 38 1
58 40 43 2
59 41 42 1
60 54 55 1
61 54 60 1
62 54 74 1
63 54 96 1 #Down
64 55 56 1
65 55 71 1
66 60 59 1
67 60 61 1
68 74 73 1
69 56 57 1
70 56 64 1 #Down
71 71 72 2
72 59 63 1
73 61 62 1
74 73 75 1 #Down
75 73 95 1 #Up
76 57 58 2
77 64 65 1
78 75 76 1
79 65 66 2
80 65 70 1
81 77 76 1 #Up
82 76 94 2
83 66 67 1
84 70 69 2
85 77 78 1
86 77 92 1
87 67 68 2
88 78 79 2
89 92 91 1
90 79 80 1
91 79 90 1
92 91 93 1
93 80 81 1
94 80 88 2
95 90 89 1
96 81 82 1
97 81 85 2
98 88 87 1
99 82 83 2
100 85 84 1
101 85 86 1
102 71 73 1
103 59 57 1
104 63 62 1
105 69 68 1
106 91 90 1
107 89 82 1
108 87 86 2
109 83 84 1
BRACKET 1 9.9400 -22.4700 9.9400 -11.4800
1 26.0400 -11.4800 26.0400 -22.4700
1 2
ORIGINAL 1 1 2 6 11 18 8 3 9 15 14 12 19 21 25 29 26
1 22 7 13 10 4 16 20 23 27 30 32 35 38 41 42 39
1 43 40 36 37 33 31 28 34 24 17 5
REPEAT 1 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69
1 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85
1 86 87 88 89 90 91 92 93 94 95 96
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