| Entry |
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| Name |
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| Formula |
C33H35N5O5
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| Exact mass |
581.2638
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| Mol weight |
581.66
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| Structure |
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| Remark |
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| Reaction |
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| Pathway |
| map01063 | Biosynthesis of alkaloids derived from shikimate pathway |
| map01110 | Biosynthesis of secondary metabolites |
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| Brite |
Phytochemical compounds [BR:br08003]
Alkaloids
Alkaloids derived from tryptophan and anthranilic acid
Indole alkaloids
C07544 Ergotamine
Natural toxins [BR:br08009]
Fungal toxins
Mycotoxins
Ergot alkaloids
C07544 Ergotamine
Secondary metabolites in pathway maps [br08011.html]
Biosynthetic pathways and modules of secondary metabolites
C07544
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
G GENITO URINARY SYSTEM AND SEX HORMONES
G02 OTHER GYNECOLOGICALS
G02A UTEROTONICS
G02AB Ergot alkaloids
G02AB02 Ergot alkaloids
D07906 Ergotamine (INN)
N NERVOUS SYSTEM
N02 ANALGESICS
N02C ANTIMIGRAINE PREPARATIONS
N02CA Ergot alkaloids
N02CA02 Ergotamine
D07906 Ergotamine (INN)
Drug groups [BR:br08330]
Neuropsychiatric agent
DG01472 Dopamine agonist
DG01468 Dopamine D2-receptor agonist
DG00834 Ergotamine
D07906 Ergotamine
DG01964 Ergot alkaloid
DG01982 Antimigraine, ergot alkaloid
DG00834 Ergotamine
D07906 Ergotamine
Analgesic
DG01518 5-HT1B/1D-receptor agonist
DG00834 Ergotamine
D07906 Ergotamine
Metabolizing enzyme substrate
DG01633 CYP3A/CYP3A4 substrate
DG02913 CYP3A4 substrate
DG00834 Ergotamine
D07906 Ergotamine
Target-based classification of drugs [BR:br08310]
G Protein-coupled receptors
Rhodopsin family
Adrenaline
ADRA1
D07906 Ergotamine (INN)
Serotonin
HTR1A
D07906 Ergotamine (INN)
HTR1B
D07906 Ergotamine (INN)
HTR1D
D07906 Ergotamine (INN)
Drug metabolizing enzymes and transporters [br08309.html]
Drug metabolizing enzymes
D07906
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| Other DBs |
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| LinkDB |
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| KCF data |
ATOM 43
1 C8y C 13.5753 -17.2894
2 C8y C 13.5753 -18.6134
3 C8y C 14.7218 -19.2753
4 C1x C 15.8684 -18.6134
5 C1y C 15.8684 -17.2894
6 C2y C 14.7218 -16.6274
7 C8x C 12.4287 -16.6274
8 C8x C 11.2821 -17.2894
9 C8x C 11.2821 -18.6134
10 C8y C 12.4287 -19.2753
11 N4x N 12.4287 -20.5990
12 C8x C 14.7218 -20.5990
13 N1y N 17.0149 -16.6274
14 C1x C 17.0149 -15.3035
15 C1y C 15.8683 -14.6416
16 C2x C 14.7218 -15.3035
17 C1a C 18.1635 -17.2904
18 C5a C 15.8683 -13.3178
19 O5a O 14.7396 -12.6660
20 N1b N 17.4961 -12.6455
21 C1z C 19.0990 -13.3033
22 O2x O 20.2173 -12.6574
23 C1z C 21.3463 -13.3093
24 N1y N 21.3463 -14.6332
25 C5x C 19.0990 -14.6272
26 C1y C 22.4928 -15.2952
27 C5x C 23.6393 -14.6332
28 N1y N 23.6393 -13.3093
29 C1y C 22.4928 -12.6474
30 O5x O 24.7878 -15.2963
31 C1x C 24.7806 -12.6504
32 C1x C 24.7806 -11.3265
33 C1x C 22.4929 -11.3318
34 O5x O 18.1398 -15.5841
35 C1a C 19.0990 -11.9793
36 C1b C 22.4927 -16.6273
37 C8y C 23.6535 -17.2977
38 C8x C 23.6532 -18.6133
39 C8x C 24.7997 -19.2755
40 C8x C 25.9464 -18.6138
41 C8x C 25.9467 -17.2982
42 C8x C 24.8002 -16.6360
43 O1a O 21.3463 -11.9853
BOND 50
1 1 2 1
2 2 3 1
3 3 4 1
4 4 5 1
5 5 6 1
6 1 6 1
7 1 7 2
8 7 8 1
9 8 9 2
10 9 10 1
11 2 10 2
12 10 11 1
13 3 12 2
14 11 12 1
15 5 13 1
16 13 14 1
17 14 15 1
18 15 16 1
19 6 16 2
20 13 17 1
21 18 19 2
22 18 20 1
23 21 20 1 #Down
24 15 18 1 #Up
25 21 22 1
26 22 23 1
27 23 24 1
28 21 25 1
29 25 24 1
30 24 26 1
31 26 27 1
32 27 28 1
33 28 29 1
34 23 29 1
35 27 30 2
36 28 31 1
37 31 32 1
38 29 33 1
39 33 32 1
40 25 34 2
41 21 35 1 #Up
42 36 37 1
43 37 38 2
44 38 39 1
45 39 40 2
46 40 41 1
47 41 42 2
48 37 42 1
49 26 36 1 #Down
50 23 43 1 #Down
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