| Entry |
|
|---|
| Name |
Aescine (DCF);
Escin;
Reparil (TN) |
|---|
| Formula |
C55H86O24
|
|---|
| Exact mass |
1130.5509
|
|---|
| Mol weight |
1131.2569
|
|---|
| Structure |
|
|---|
| Simcomp |
|
|---|
| Source |
Aesculus hippocastanum [TAX: 43364]
|
|---|
| Remark |
|
|---|
| Efficacy |
Vascular protectant |
|---|
| Comment |
Drug acting on the complex of varicose symptoms
|
|---|
| Other DBs |
|
|---|
| LinkDB |
|
|---|
| KCF data |
ATOM 79
1 C1y C 20.5100 -20.0200
2 C1y C 20.5100 -21.4200
3 O2x O 19.3200 -19.3200
4 C1y C 19.3200 -22.1200
5 O2a O 21.7700 -22.1200
6 C1y C 18.0600 -20.0200
7 C1y C 18.1300 -21.4900
8 O1a O 19.3200 -23.5200
9 C1y C 21.7700 -23.5200
10 C6a C 16.8700 -19.3200
11 O2a O 16.8700 -22.1900
12 O2x O 20.5100 -24.2200
13 C1y C 22.9600 -24.2200
14 O6a O 16.8700 -17.9200
15 O6a O 15.6100 -20.0900
16 C1y C 15.6800 -22.8900
17 C1y C 20.5100 -25.6200
18 C1y C 22.9600 -25.6900
19 O1a O 24.2200 -23.5900
20 O2x O 14.4900 -22.1200
21 C1y C 15.6800 -24.2900
22 C1y C 21.7000 -26.3200
23 C1b C 19.2500 -26.3200
24 O1a O 24.1500 -26.3900
25 C1y C 13.2300 -22.8200
26 C1y C 14.4200 -24.9900
27 O1a O 16.8700 -24.9900
28 O1a O 21.7000 -27.7200
29 C1y C 13.2300 -24.2900
30 C1b C 12.0400 -22.1200
31 O1a O 14.4200 -26.3900
32 O1a O 11.9700 -24.9200
33 O1a O 12.0400 -20.7200
34 C1z C 31.5000 -15.1900
35 C1y C 30.3100 -14.4900
36 C1y C 32.7600 -14.4900
37 C1y C 31.5000 -16.5900
38 C1b C 32.7600 -15.8900
39 C2y C 29.1200 -15.1200
40 C1x C 30.3100 -13.0900
41 C1y C 32.7600 -13.0900
42 O7a O 33.9500 -15.1900
43 C1x C 30.2400 -17.2900
44 O1a O 31.5000 -17.9900
45 O1a O 32.6900 -17.2900
46 C1z C 29.0500 -16.5200
47 C2x C 27.8600 -14.4200
48 C1z C 31.5700 -12.3900
49 O7a O 33.9500 -12.3900
50 C7a C 35.1400 -14.4900
51 C1z C 27.8600 -17.2900
52 C1a C 29.0500 -17.9200
53 C1x C 26.6700 -15.1200
54 C1a C 31.8500 -11.3400
55 C1a C 31.0100 -11.3400
56 C7a C 33.9500 -10.9900
57 C1a C 35.1400 -13.0900
58 O6a O 36.3300 -15.1900
59 C1y C 26.6700 -16.5200
60 C1x C 27.8600 -18.6200
61 C1a C 27.8600 -15.8200
62 C2c C 35.1400 -10.2900
63 O6a O 32.7600 -10.2900
64 C1z C 25.4100 -17.2200
65 C1x C 26.6000 -19.3200
66 C2b C 35.1400 -8.8900
67 C1a C 36.4000 -10.9200
68 C1y C 25.4100 -18.6200
69 C1x C 24.2200 -16.5200
70 C1a C 25.4100 -15.8200
71 C1a C 33.9500 -8.1900
72 C1z C 24.2200 -19.3200
73 C1x C 22.9600 -17.2200
74 C1y C 22.9600 -18.6200
75 C1b C 24.5700 -20.7200
76 C1a C 23.8000 -20.7200
77 O2a O 21.7700 -19.3200
78 O1a O 25.5500 -21.7000
79 O1a O 18.0600 -25.5500
BOND 86
1 9 12 1
2 9 13 1
3 10 14 1
4 10 15 2
5 16 11 1 #Up
6 12 17 1
7 13 18 1
8 13 19 1 #Down
9 16 20 1
10 16 21 1
11 17 22 1
12 17 23 1 #Up
13 18 24 1 #Up
14 20 25 1
15 21 26 1
16 21 27 1 #Down
17 22 28 1 #Down
18 25 29 1
19 25 30 1 #Up
20 26 31 1 #Up
21 29 32 1 #Down
22 30 33 1
23 6 7 1
24 18 22 1
25 26 29 1
26 1 2 1
27 1 3 1
28 2 4 1
29 2 5 1 #Down
30 3 6 1
31 4 7 1
32 4 8 1 #Up
33 9 5 1 #Up
34 6 10 1 #Up
35 7 11 1 #Down
36 34 35 1
37 34 36 1
38 34 37 1
39 34 38 1 #Up
40 35 39 1
41 35 40 1
42 36 41 1
43 36 42 1 #Down
44 37 43 1
45 37 44 1 #Down
46 38 45 1
47 39 46 1
48 39 47 2
49 40 48 1
50 41 49 1 #Up
51 42 50 1
52 46 51 1
53 46 52 1 #Down
54 47 53 1
55 48 54 1
56 48 55 1
57 49 56 1
58 50 57 1
59 50 58 2
60 51 59 1
61 51 60 1
62 51 61 1 #Up
63 56 62 1
64 56 63 2
65 59 64 1
66 60 65 1
67 62 66 2
68 62 67 1
69 64 68 1
70 64 69 1
71 64 70 1 #Up
72 66 71 1
73 68 72 1
74 69 73 1
75 72 74 1
76 72 75 1 #Up
77 72 76 1 #Down
78 74 77 1 #Up
79 75 78 1
80 41 48 1
81 43 46 1
82 53 59 1
83 65 68 1
84 73 74 1
85 1 77 1 #Up
86 23 79 1
|
|---|
