| Entry |
|
|---|
| Name |
Dihydroergocristine mesilate (BAN);
Diertine (TN) |
|---|
| Formula |
C35H41N5O5. CH4SO3
|
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| Exact mass |
707.2989
|
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| Mol weight |
707.8362
|
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| Structure |
|
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| Simcomp |
|
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| Class |
Neuropsychiatric agent
DG01964 Ergot alkaloid
DG01963 Vasodilator, ergot alkaloid
|
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| Remark |
|
|---|
| Efficacy |
Vasodilator (peripheral) |
|---|
| Comment |
Ergot alkaloid derivative
|
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| Target |
|
|---|
| Pathway |
| hsa04080 | Neuroactive ligand-receptor interaction |
| hsa04270 | Vascular smooth muscle contraction |
|
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| Interaction |
|
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| Brite |
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
C CARDIOVASCULAR SYSTEM
C04 PERIPHERAL VASODILATORS
C04A PERIPHERAL VASODILATORS
C04AE Ergot alkaloids
C04AE04 Dihydroergocristine
D07833 Dihydroergocristine mesilate (BAN)
Drug groups [BR:br08330]
Neuropsychiatric agent
DG01964 Ergot alkaloid
DG01963 Vasodilator, ergot alkaloid
DG00284 Dihydroergocristine
D07833 Dihydroergocristine mesilate
Target-based classification of drugs [BR:br08310]
G Protein-coupled receptors
Rhodopsin family
Adrenaline
ADRA1
D07833 Dihydroergocristine mesilate (BAN)
ADRA2
D07833 Dihydroergocristine mesilate (BAN)
Drug groups [BR:br08330]
Neuropsychiatric agent
DG01964 Ergot alkaloid
DG01963 Vasodilator, ergot alkaloid
DG00284 Dihydroergocristine
|
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| Other DBs |
|
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| KCF data |
ATOM 50
1 C1z C 23.6600 -15.9600
2 N1y N 23.6600 -17.2200
3 C1y C 24.7800 -15.3300
4 O2x O 22.5400 -15.3300
5 O1a O 23.6600 -14.0000
6 C1y C 24.7800 -17.9200
7 C5x C 21.4200 -17.2900
8 N1y N 25.9000 -15.9600
9 C1x C 24.7800 -14.0000
10 C1z C 21.4200 -15.9600
11 C5x C 25.9000 -17.2200
12 C1b C 24.7800 -19.1800
13 O5x O 20.4400 -18.2000
14 C1x C 27.0200 -15.3300
15 C1x C 27.0200 -14.0000
16 N1b N 19.7400 -15.2600
17 C1c C 21.4200 -13.5100
18 O5x O 27.0200 -17.9200
19 C8y C 25.8300 -19.8800
20 C5a C 18.2700 -15.9600
21 C8x C 25.8300 -21.1400
22 C8x C 26.9500 -19.1800
23 C1y C 18.2700 -17.2200
24 O5a O 17.1500 -15.2600
25 C8x C 26.9500 -21.7700
26 C8x C 28.0700 -19.8800
27 C1x C 17.1500 -17.9200
28 C1x C 19.3900 -17.9200
29 C8x C 28.0700 -21.1400
30 C1y C 17.1500 -19.1800
31 N1y N 19.3900 -19.1800
32 C8y C 16.0300 -19.8100
33 C1y C 18.2700 -19.8100
34 C1a C 20.5100 -19.8100
35 C8y C 16.0300 -21.1400
36 C8x C 14.9100 -19.1800
37 C1x C 18.2700 -21.1400
38 C8y C 17.1500 -21.7700
39 C8y C 14.9100 -21.7700
40 C8x C 13.7900 -19.8100
41 C8x C 17.1500 -23.1000
42 N4x N 14.9100 -23.1000
43 C8x C 13.7900 -21.1400
44 C1a C 22.6100 -12.8100
45 C1a C 20.2300 -12.8100
46 S4a S 33.1800 -17.9200
47 C1a C 31.7800 -17.8500
48 O1d O 34.5800 -17.9200
49 O1d O 33.1800 -16.5200
50 O1d O 33.1800 -19.2500
BOND 56
1 4 10 1
2 6 11 1
3 6 12 1 #Down
4 7 13 2
5 8 14 1
6 9 15 1
7 10 16 1
8 10 17 1 #Up
9 11 18 2
10 12 19 1
11 16 20 1
12 19 21 2
13 19 22 1
14 23 20 1 #Up
15 20 24 2
16 21 25 1
17 22 26 2
18 23 27 1
19 23 28 1
20 25 29 2
21 27 30 1
22 28 31 1
23 30 32 1
24 30 33 1
25 31 34 1
26 32 35 1
27 32 36 2
28 33 37 1
29 35 38 1
30 35 39 2
31 36 40 1
32 38 41 2
33 39 42 1
34 39 43 1
35 7 10 1
36 8 11 1
37 14 15 1
38 26 29 1
39 31 33 1
40 37 38 1
41 40 43 2
42 41 42 1
43 17 44 1
44 17 45 1
45 1 2 1
46 1 3 1
47 1 4 1
48 1 5 1 #Down
49 2 6 1
50 2 7 1
51 3 8 1
52 3 9 1
53 46 47 1
54 46 48 1
55 46 49 2
56 46 50 2
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