| 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 |
581.6615
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| Structure |
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| Remark |
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| Reaction |
R12830
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| Pathway |
| map00901 | Indole alkaloid biosynthesis |
| 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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| KCF data |
ATOM 43
1 C8y C 25.0835 -16.7656
2 C8y C 25.0835 -18.0923
3 C8y C 26.2324 -18.7556
4 C1x C 27.3814 -18.0923
5 C1y C 27.3814 -16.7656
6 C2y C 26.2324 -16.1022
7 C8x C 23.9345 -16.1022
8 C8x C 22.7855 -16.7656
9 C8x C 22.7855 -18.0923
10 C8y C 23.9345 -18.7556
11 N4x N 23.9345 -20.0821
12 C8x C 26.2324 -20.0821
13 N1y N 28.5303 -16.1022
14 C1x C 28.5303 -14.7755
15 C1y C 27.3813 -14.1122
16 C2x C 26.2324 -14.7755
17 C1a C 29.6813 -16.7666
18 C5a C 27.3813 -12.7856
19 O5a O 26.2503 -12.1325
20 N1b N 29.0125 -12.1119
21 C1z C 30.6188 -12.7711
22 O2x O 31.7394 -12.1239
23 C1z C 32.8708 -12.7771
24 N1y N 32.8708 -14.1038
25 C5x C 30.6188 -14.0978
26 C1y C 34.0197 -14.7672
27 C5x C 35.1686 -14.1038
28 N1y N 35.1686 -12.7771
29 C1y C 34.0197 -12.1138
30 O5x O 36.3195 -14.7683
31 C1x C 36.3123 -12.1169
32 C1x C 36.3123 -10.7902
33 C1x C 34.0198 -10.7955
34 O5x O 29.6576 -15.0567
35 C1a C 30.6188 -11.4443
36 C1b C 34.0196 -16.1021
37 C8y C 35.1828 -16.7739
38 C8x C 35.1825 -18.0922
39 C8x C 36.3314 -18.7558
40 C8x C 37.4805 -18.0927
41 C8x C 37.4808 -16.7744
42 C8x C 36.3319 -16.1108
43 O1a O 32.8708 -11.4504
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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