| Entry |
|
|---|
| Name |
Ergoloid mesylates (USP);
Dihydroergotoxine mesilate (JP18);
Circanol (TN);
Hydergine (TN);
Inorter (TN) |
|---|
| Formula |
C28H34N5O5R. CH4SO3
|
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| Structure |
|
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| Simcomp |
|
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| Class |
Neuropsychiatric agent
DG01964 Ergot alkaloid
DG01963 Vasodilator, ergot alkaloid
Metabolizing enzyme substrate
DG01633 CYP3A/CYP3A4 substrate
DG02913 CYP3A4 substrate
|
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| Remark |
|
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| Efficacy |
Nootropic, Vasodilator, alpha-Adrenergic receptor antagonist |
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| Comment |
Dihydroergocornine (R = -CH(CH3)2) [CPD: C14053]
Dihydroergocristine (R = -CH2C6H5) [CPD: C13168]
Dihydro-alpha-ergocryptine (R = -CH2CH(CH3)2) [CPD: C13167]
Dihydro-beta-ergocryptine (R = -CH(CH3)CH2CH3) [CPD: C14054]
ergot alkaloid derivative
|
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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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| Brite |
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
C CARDIOVASCULAR SYSTEM
C04 PERIPHERAL VASODILATORS
C04A PERIPHERAL VASODILATORS
C04AE Ergot alkaloids
C04AE01 Ergoloid mesylates
D02268 Ergoloid mesylates (USP)
USP drug classification [BR:br08302]
Antidementia Agents
Antidementia Agents, Other
Ergoloid Mesylates
D02268 Ergoloid mesylates (USP)
Drug groups [BR:br08330]
Neuropsychiatric agent
DG01964 Ergot alkaloid
DG01963 Vasodilator, ergot alkaloid
DG01977 Dihydroergotoxine
D02268 Ergoloid mesylates
Metabolizing enzyme substrate
DG01633 CYP3A/CYP3A4 substrate
DG02913 CYP3A4 substrate
DG01977 Dihydroergotoxine
D02268 Ergoloid mesylates
Target-based classification of drugs [BR:br08310]
G Protein-coupled receptors
Rhodopsin family
Adrenaline
ADRA1
D02268 Ergoloid mesylates (USP)
ADRA2
D02268 Ergoloid mesylates (USP)
Drugs listed in the Japanese Pharmacopoeia [BR:br08311]
Chemicals
D02268 Dihydroergotoxine mesilate
Drug metabolizing enzymes and transporters [br08309.html]
Drug metabolizing enzymes
D02268
Drug groups [BR:br08330]
Neuropsychiatric agent
DG01964 Ergot alkaloid
DG01963 Vasodilator, ergot alkaloid
DG01977 Dihydroergotoxine
Metabolizing enzyme substrate
DG01633 CYP3A/CYP3A4 substrate
DG02913 CYP3A4 substrate
DG01977 Dihydroergotoxine
|
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| Other DBs |
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| KCF data |
ATOM 44
1 C1z C 21.0670 -14.5003
2 N1y N 21.0670 -15.8037
3 C1y C 22.1842 -13.8021
4 O2x O 19.9033 -13.8021
5 O1a O 21.0205 -12.6603
6 C1y C 22.1842 -16.4553
7 C5x C 18.7395 -15.8037
8 N1y N 23.3479 -14.5003
9 C1x C 22.1842 -12.4986
10 C1z C 18.7395 -14.5003
11 C5x C 23.3479 -15.7571
12 O5x O 17.8551 -16.6882
13 C1x C 24.4186 -13.8486
14 C1x C 24.4186 -12.4986
15 N1b N 17.1102 -13.7555
16 C1c C 18.7395 -12.0072
17 O5x O 24.4186 -16.4553
18 C5a C 15.6206 -14.4537
19 C1y C 15.6206 -15.8037
20 O5a O 14.4569 -13.8021
21 C1x C 14.4569 -16.4553
22 C1x C 16.7379 -16.4553
23 C1y C 14.4569 -17.7588
24 N1y N 16.7379 -17.7588
25 C8y C 13.3397 -18.3640
26 C1y C 15.6206 -18.4105
27 C1a C 17.9016 -18.4105
28 C8y C 13.3397 -19.7139
29 C8x C 12.2225 -17.7588
30 C1x C 15.6206 -19.7139
31 C8y C 14.4569 -20.3656
32 C8y C 12.2225 -20.3656
33 C8x C 11.1053 -18.3640
34 C8x C 14.4569 -21.6690
35 N4x N 12.2225 -21.6690
36 C8x C 11.1053 -19.7139
37 C1a C 19.9498 -11.3090
38 C1a C 17.5757 -11.3090
39 R R 22.1927 -17.8508
40 S4a S 31.0356 -16.5909
41 C1a C 29.6355 -16.5909
42 O1d O 32.4357 -16.5909
43 O1d O 31.0356 -15.1909
44 O1d O 31.0356 -17.9910
BOND 49
1 4 10 1
2 6 11 1
3 7 12 2
4 8 13 1
5 9 14 1
6 10 15 1
7 10 16 1 #Up
8 11 17 2
9 15 18 1
10 19 18 1 #Up
11 18 20 2
12 19 21 1
13 19 22 1
14 21 23 1
15 22 24 1
16 23 25 1
17 23 26 1
18 24 27 1
19 25 28 1
20 25 29 2
21 26 30 1
22 28 31 1
23 28 32 2
24 29 33 1
25 31 34 2
26 32 35 1
27 32 36 1
28 7 10 1
29 8 11 1
30 13 14 1
31 24 26 1
32 30 31 1
33 33 36 2
34 34 35 1
35 16 37 1
36 16 38 1
37 1 2 1
38 1 3 1
39 1 4 1
40 1 5 1 #Down
41 2 6 1
42 2 7 1
43 3 8 1
44 3 9 1
45 6 39 1 #Down
46 40 41 1
47 40 42 1
48 40 43 2
49 40 44 2
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