| Entry |
|
|---|
| Name |
Digitoxin (JAN/USP/INN);
Crystodigin (TN) |
|---|
| Formula |
C41H64O13
|
|---|
| Exact mass |
764.4347
|
|---|
| Mol weight |
764.9391
|
|---|
| Structure |
|
|---|
| Simcomp |
|
|---|
| Source |
Digitalis purpurea [TAX: 4164]
|
|---|
| Class |
Cardiovascular agent
DG01703 Cardiotonic
DG01698 Cardiac glycoside
DG01697 Digitalis cardiac glycoside
Metabolizing enzyme substrate
DG01633 CYP3A/CYP3A4 substrate
Transporter substrate
DG01665 ABCB1 substrate
|
|---|
| Remark |
|
|---|
| Efficacy |
Cardiotonic |
|---|
| Comment |
First extracted from the leaves of Digitalis purpurea [TAX: 4164]
Digitalis glycoside
|
|---|
| Target |
|
|---|
| Pathway |
| hsa04261 | Adrenergic signaling in cardiomyocytes |
|
|---|
| Metabolism |
|
|---|
| Interaction |
|
|---|
| Structure map |
|
|---|
| Brite |
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
C CARDIOVASCULAR SYSTEM
C01 CARDIAC THERAPY
C01A CARDIAC GLYCOSIDES
C01AA Digitalis glycosides
C01AA04 Digitoxin
D00297 Digitoxin (JAN/USP/INN)
Drug groups [BR:br08330]
Cardiovascular agent
DG01703 Cardiotonic
DG01698 Cardiac glycoside
DG01697 Digitalis cardiac glycoside
D00297 Digitoxin
Metabolizing enzyme substrate
DG01633 CYP3A/CYP3A4 substrate
D00297 Digitoxin
Transporter substrate
DG01665 ABCB1 substrate
D00297 Digitoxin
Target-based classification of drugs [BR:br08310]
Enzymes
Hydrolases (EC3)
ATPase
ATP1A
D00297 Digitoxin (JAN/USP/INN)
Drug metabolizing enzymes and transporters [br08309.html]
Drug metabolizing enzymes
D00297
Drug transporters
D00297
|
|---|
| Other DBs |
|
|---|
| KCF data |
ATOM 54
1 C2y C 28.5021 -13.5211
2 C2x C 29.8578 -13.5206
3 C7x C 30.2748 -12.2337
4 O7x O 29.1754 -11.4332
5 C1x C 28.0840 -12.2347
6 C1z C 27.3145 -16.8982
7 C1y C 26.1234 -17.5783
8 C1z C 27.3262 -15.5389
9 C1x C 29.6660 -16.8586
10 O1a O 27.2781 -18.4619
11 C1y C 24.9629 -16.8807
12 C1x C 26.1234 -18.9317
13 C1y C 28.5112 -14.8773
14 C1x C 26.1538 -14.8529
15 C1a C 27.2748 -14.0897
16 C1x C 29.6904 -15.4352
17 C1z C 23.7019 -17.5725
18 C1x C 24.9688 -15.5273
19 C1x C 24.9500 -19.6296
20 C1y C 23.7590 -18.9317
21 C1x C 22.5926 -16.8807
22 C1x C 22.5926 -19.6237
23 C1x C 21.3959 -17.5725
24 C1y C 21.3959 -18.9317
25 O2a O 20.2224 -19.6296
26 C1y C 18.8456 -18.9260
27 C1x C 17.6664 -19.6049
28 O2x O 18.8456 -17.5597
29 C1y C 16.4814 -18.9260
30 C1y C 17.6664 -16.8748
31 C1y C 16.4814 -17.5597
32 O1a O 15.2960 -19.6049
33 C1a C 17.6664 -15.4968
34 O2a O 15.2425 -16.8083
35 C1y C 13.9427 -17.5597
36 C1x C 12.7648 -16.8748
37 O2x O 13.9427 -18.9260
38 C1y C 11.5796 -17.5597
39 C1y C 12.7648 -19.6049
40 C1y C 11.5796 -18.9260
41 O1a O 10.3944 -16.8619
42 C1a C 12.7705 -20.9772
43 O2a O 10.4727 -19.6950
44 C1y C 9.2093 -18.9260
45 C1x C 8.0300 -19.6049
46 O2x O 9.2093 -17.5597
47 C1y C 6.8582 -18.9260
48 C1y C 8.0300 -16.8748
49 C1y C 6.8582 -17.5597
50 O1a O 5.6820 -19.6049
51 C1a C 8.0300 -15.4968
52 O1a O 5.6820 -16.8748
53 O6a O 31.5753 -11.8719
54 C1a C 23.7019 -16.1725
BOND 61
1 5 1 1
2 1 2 2
3 2 3 1
4 6 7 1
5 6 8 1
6 6 9 1
7 6 10 1 #Up
8 7 11 1
9 7 12 1
10 8 13 1
11 8 14 1
12 8 15 1 #Up
13 9 16 1
14 11 17 1
15 11 18 1
16 12 19 1
17 17 20 1
18 17 21 1
19 20 22 1
20 21 23 1
21 22 24 1
22 24 25 1 #Up
23 26 25 1 #Up
24 26 27 1
25 26 28 1
26 27 29 1
27 28 30 1
28 29 31 1
29 29 32 1 #Down
30 30 33 1 #Up
31 31 34 1 #Down
32 35 34 1 #Down
33 35 36 1
34 35 37 1
35 36 38 1
36 37 39 1
37 38 40 1
38 38 41 1 #Up
39 39 42 1 #Down
40 40 43 1 #Up
41 44 43 1 #Up
42 44 45 1
43 44 46 1
44 45 47 1
45 46 48 1
46 47 49 1
47 47 50 1 #Down
48 48 51 1 #Up
49 49 52 1 #Down
50 13 16 1
51 14 18 1
52 19 20 1
53 23 24 1
54 30 31 1
55 39 40 1
56 48 49 1
57 3 4 1
58 13 1 1 #Up
59 4 5 1
60 3 53 2
61 17 54 1 #Up
|
|---|
