| Entry |
|
|---|
| Name |
beta-Acetyldigoxin;
Acetyldigoxin beta isomer;
Corotal (TN) |
|---|
| Formula |
C43H66O15
|
|---|
| Exact mass |
822.4402
|
|---|
| Mol weight |
822.97
|
|---|
| Structure |
|
|---|
| Simcomp |
|
|---|
| Class |
|
|---|
| Remark |
|
|---|
| Efficacy |
Cardiotonic |
|---|
| Comment |
Digitalis glycoside
|
|---|
| Target |
|
|---|
| Pathway |
| hsa04261 | Adrenergic signaling in cardiomyocytes |
|
|---|
| Interaction |
|
|---|
| Structure map |
|
|---|
| Brite |
Drug groups [BR:br08330]
Cardiovascular agent
DG01703 Cardiotonic
DG01698 Cardiac glycoside
DG01697 Digitalis cardiac glycoside
D07556 beta-Acetyldigoxin
Target-based classification of drugs [BR:br08310]
Enzymes
Hydrolases (EC3)
ATPase
ATP1A
D07556 beta-Acetyldigoxin
|
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| Other DBs |
|
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| LinkDB |
|
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| KCF data |
ATOM 58
1 O2a O 31.2751 -20.3439
2 C1y C 32.4675 -19.5723
3 C1x C 33.6600 -20.2737
4 C1y C 34.8524 -19.5723
5 C1z C 34.8524 -18.1694
6 C1x C 33.6600 -17.4680
7 C1x C 32.4675 -18.1694
8 C1x C 36.1150 -20.2737
9 C1x C 37.3074 -19.5723
10 C1y C 37.3074 -18.1694
11 C1y C 36.1150 -17.4680
12 C1z C 38.4999 -17.4680
13 C1z C 38.4999 -16.0651
14 C1y C 37.3074 -15.3636
15 C1x C 36.1150 -16.0651
16 C1x C 39.8326 -17.8888
17 C1x C 40.6743 -16.7665
18 C1y C 39.8326 -15.6442
19 C2y C 40.2535 -14.3115
20 C2x C 41.7265 -14.3115
21 C7x C 42.1474 -12.9788
22 O7x O 41.0251 -12.1370
23 C1x C 39.9028 -12.9086
24 O6a O 43.4801 -12.5579
25 C1a C 38.4999 -14.6622
26 O1a O 38.4999 -18.8708
27 C1a C 34.8524 -16.7665
28 C1y C 30.0124 -19.7126
29 O2x O 30.0124 -18.3097
30 C1y C 28.6796 -17.6083
31 C1y C 27.4872 -18.3097
32 C1y C 27.4872 -19.7126
33 C1x C 28.6796 -20.4140
34 O2a O 26.2947 -17.6083
35 C1y C 25.1023 -18.3097
36 O2x O 25.1023 -19.7126
37 O1a O 26.2947 -20.4140
38 C1x C 23.8397 -17.6083
39 C1y C 22.6472 -18.3097
40 C1y C 22.6472 -19.7126
41 C1y C 23.8397 -20.4140
42 O1a O 21.4548 -17.3983
43 O2x O 20.1922 -18.3097
44 C1y C 20.1922 -19.7126
45 O2a O 21.4548 -20.4140
46 C1y C 18.9998 -17.6083
47 C1y C 17.8073 -18.3097
48 C1y C 17.8073 -19.7126
49 C1x C 18.9998 -20.4140
50 C1a C 28.6796 -16.2054
51 C1a C 23.8397 -21.8169
52 C1a C 18.9998 -16.2054
53 O1a O 37.3074 -13.9608
54 O7a O 16.5895 -17.6132
55 O1a O 16.5895 -20.4091
56 C7a C 15.3987 -18.3074
57 C1a C 14.1998 -17.6218
58 O6a O 15.4044 -19.5020
BOND 65
1 2 1 1 #Up
2 2 3 1
3 3 4 1
4 4 5 1
5 5 6 1
6 6 7 1
7 2 7 1
8 4 8 1
9 8 9 1
10 9 10 1
11 10 11 1
12 5 11 1
13 10 12 1
14 12 13 1
15 13 14 1
16 14 15 1
17 11 15 1
18 12 16 1
19 16 17 1
20 17 18 1
21 13 18 1
22 18 19 1 #Up
23 19 20 2
24 20 21 1
25 21 22 1
26 22 23 1
27 19 23 1
28 21 24 2
29 13 25 1 #Up
30 12 26 1 #Up
31 5 27 1 #Up
32 28 1 1 #Up
33 28 29 1
34 29 30 1
35 30 31 1
36 31 32 1
37 32 33 1
38 28 33 1
39 31 34 1 #Down
40 35 34 1 #Down
41 35 36 1
42 32 37 1 #Down
43 35 38 1
44 38 39 1
45 39 40 1
46 40 41 1
47 36 41 1
48 39 42 1 #Up
49 43 44 1
50 44 45 1 #Up
51 40 45 1 #Up
52 43 46 1
53 46 47 1
54 47 48 1
55 48 49 1
56 44 49 1
57 30 50 1 #Up
58 41 51 1 #Down
59 46 52 1 #Up
60 14 53 1 #Up
61 47 54 1 #Down
62 48 55 1 #Down
63 54 56 1
64 56 57 1
65 56 58 2
|
|---|
