Showing NP-Card for Trigofoenoside E1 (NP0334976)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2024-09-10 23:19:54 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2024-09-10 23:19:54 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0334976 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Trigofoenoside E1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Trigofoenoside E1 belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. Based on a literature review very few articles have been published on Trigofoenoside E1. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0334976 (Trigofoenoside E1)
Mrv2104 05262301522D
73 81 0 0 0 0 999 V2000
4.8844 1.2279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4004 0.5596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7358 -0.1939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5567 -0.2790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8922 -1.0339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7116 -1.1191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0470 -1.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8679 -1.9593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2034 -2.7126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5795 0.6462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2441 1.3997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4233 1.4863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 2.2934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3802 2.5478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3838 2.5258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6396 1.7407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1542 1.0738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5860 -1.6141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4069 -1.7007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7423 -2.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5631 -2.5407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8986 -3.2943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4233 0.6613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6396 0.4070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1542 -0.2612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3691 -0.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2569 -3.1211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7729 0.4070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7729 -0.4179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4878 -0.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2027 -0.4179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2027 -1.2429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4878 -1.6553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7729 -1.2429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0594 -1.6553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3445 -1.2429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3445 -0.4179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0594 -0.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0594 0.8195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3445 1.2319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3691 0.8195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4558 1.6390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9164 -1.6553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6313 -1.2429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3462 -1.6553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0598 -1.2429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7748 -1.6553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4884 -1.2429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4878 0.8195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2027 1.2319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2027 2.0569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4878 2.4693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6313 1.2319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9164 0.8195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9164 -0.0055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6313 -0.4179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3462 -0.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3462 0.8195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3462 2.4693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6313 2.0569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9164 2.4693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9164 3.2943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0598 -0.4179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7748 -0.0055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7748 0.8195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0598 1.2319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0598 2.0569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7748 2.4693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7748 3.2943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2034 0.8195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4884 1.2319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4884 2.0569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2034 2.4693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
2 10 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
5 19 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
7 21 1 0 0 0 0
8 9 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
12 16 1 0 0 0 0
12 23 1 0 0 0 0
13 14 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 24 1 0 0 0 0
17 41 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
20 27 1 0 0 0 0
21 22 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 37 1 0 0 0 0
26 41 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
29 34 1 0 0 0 0
29 38 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
32 43 1 0 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
44 56 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
46 63 1 0 0 0 0
47 48 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
50 54 1 0 0 0 0
51 52 1 0 0 0 0
51 61 1 0 0 0 0
53 54 1 0 0 0 0
53 60 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
57 63 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
65 71 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
68 72 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
M END
3D SDF for NP0334976 (Trigofoenoside E1)
Mrv2104 05262301522D
73 81 0 0 0 0 999 V2000
4.8844 1.2279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4004 0.5596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7358 -0.1939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5567 -0.2790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8922 -1.0339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7116 -1.1191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0470 -1.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8679 -1.9593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2034 -2.7126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5795 0.6462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2441 1.3997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4233 1.4863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 2.2934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3802 2.5478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3838 2.5258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6396 1.7407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1542 1.0738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5860 -1.6141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4069 -1.7007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7423 -2.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5631 -2.5407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8986 -3.2943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4233 0.6613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6396 0.4070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1542 -0.2612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3691 -0.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2569 -3.1211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7729 0.4070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7729 -0.4179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4878 -0.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2027 -0.4179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2027 -1.2429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4878 -1.6553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7729 -1.2429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0594 -1.6553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3445 -1.2429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3445 -0.4179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0594 -0.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0594 0.8195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3445 1.2319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3691 0.8195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4558 1.6390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9164 -1.6553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6313 -1.2429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3462 -1.6553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0598 -1.2429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7748 -1.6553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4884 -1.2429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4878 0.8195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2027 1.2319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2027 2.0569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4878 2.4693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6313 1.2319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9164 0.8195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9164 -0.0055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6313 -0.4179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3462 -0.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3462 0.8195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3462 2.4693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6313 2.0569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9164 2.4693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9164 3.2943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0598 -0.4179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7748 -0.0055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7748 0.8195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0598 1.2319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0598 2.0569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7748 2.4693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7748 3.2943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2034 0.8195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4884 1.2319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4884 2.0569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2034 2.4693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
2 10 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
5 19 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
7 21 1 0 0 0 0
8 9 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
12 16 1 0 0 0 0
12 23 1 0 0 0 0
13 14 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 24 1 0 0 0 0
17 41 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
20 27 1 0 0 0 0
21 22 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 37 1 0 0 0 0
26 41 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
29 34 1 0 0 0 0
29 38 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
32 43 1 0 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
44 56 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
46 63 1 0 0 0 0
47 48 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
50 54 1 0 0 0 0
51 52 1 0 0 0 0
51 61 1 0 0 0 0
53 54 1 0 0 0 0
53 60 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
57 63 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
65 71 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
68 72 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
M END
> <DATABASE_ID>
NP0334976
> <DATABASE_NAME>
NP-MRD
> <SMILES>
COC1(CCC(C)COC2OC(CO)C(O)C(O)C2O)OC2CC3C4CC=C5CC(CCC5(C)C4CCC3(C)C2C1C)OC1OC(CO)C(OC2OCC(O)C(O)C2O)C(O)C1OC1OC(C)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1/C51H84O22/c1-21(19-65-45-40(61)38(59)36(57)31(17-52)69-45)9-14-51(64-6)22(2)33-30(73-51)16-28-26-8-7-24-15-25(10-12-49(24,4)27(26)11-13-50(28,33)5)68-48-44(72-47-41(62)37(58)34(55)23(3)67-47)42(63)43(32(18-53)70-48)71-46-39(60)35(56)29(54)20-66-46/h7,21-23,25-48,52-63H,8-20H2,1-6H3
> <INCHI_KEY>
OGDZMTXQECKLNF-UHFFFAOYNA-N
> <FORMULA>
C51H84O22
> <MOLECULAR_WEIGHT>
1049.211
> <EXACT_MASS>
1048.545424345
> <JCHEM_ACCEPTOR_COUNT>
22
> <JCHEM_ATOM_COUNT>
157
> <JCHEM_AVERAGE_POLARIZABILITY>
112.22713242983487
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
12
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-[4-(16-{[4-hydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-18-en-6-yl)-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
> <JCHEM_LOGP>
-0.9973692886666679
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.188010751568147
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.752249988339262
> <JCHEM_PKA_STRONGEST_BASIC>
-3.648377298756627
> <JCHEM_POLAR_SURFACE_AREA>
335.06
> <JCHEM_REFRACTIVITY>
250.67420000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
15
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
2-[4-(16-{[4-hydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-18-en-6-yl)-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0334976 (Trigofoenoside E1)HEADER PROTEIN 26-MAY-23 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 26-MAY-23 0 HETATM 1 C UNK 0 9.118 2.292 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 8.214 1.045 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 8.840 -0.362 0.000 0.00 0.00 C+0 HETATM 4 O UNK 0 10.373 -0.521 0.000 0.00 0.00 O+0 HETATM 5 C UNK 0 10.999 -1.930 0.000 0.00 0.00 C+0 HETATM 6 O UNK 0 12.528 -2.089 0.000 0.00 0.00 O+0 HETATM 7 C UNK 0 13.154 -3.496 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 14.687 -3.657 0.000 0.00 0.00 C+0 HETATM 9 O UNK 0 15.313 -5.064 0.000 0.00 0.00 O+0 HETATM 10 C UNK 0 6.682 1.206 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 6.056 2.613 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 4.523 2.774 0.000 0.00 0.00 C+0 HETATM 13 O UNK 0 4.844 4.281 0.000 0.00 0.00 O+0 HETATM 14 C UNK 0 6.310 4.756 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 2.583 4.715 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 3.061 3.249 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 2.155 2.004 0.000 0.00 0.00 C+0 HETATM 18 O UNK 0 8.561 -3.013 0.000 0.00 0.00 O+0 HETATM 19 C UNK 0 10.093 -3.175 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 10.719 -4.581 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 12.251 -4.743 0.000 0.00 0.00 C+0 HETATM 22 O UNK 0 12.877 -6.149 0.000 0.00 0.00 O+0 HETATM 23 O UNK 0 4.523 1.234 0.000 0.00 0.00 O+0 HETATM 24 C UNK 0 3.061 0.760 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 2.155 -0.488 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 0.689 -0.010 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 9.813 -5.826 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 -3.309 0.760 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 -3.309 -0.780 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 -4.644 -0.010 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 -5.978 -0.780 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 -5.978 -2.320 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 -4.644 -3.090 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -3.309 -2.320 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -1.978 -3.090 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -0.643 -2.320 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -0.643 -0.780 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -1.978 -0.010 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 -1.978 1.530 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 -0.643 2.300 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 0.689 1.530 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 0.851 3.059 0.000 0.00 0.00 C+0 HETATM 43 O UNK 0 -7.311 -3.090 0.000 0.00 0.00 O+0 HETATM 44 C UNK 0 -8.645 -2.320 0.000 0.00 0.00 C+0 HETATM 45 O UNK 0 -9.980 -3.090 0.000 0.00 0.00 O+0 HETATM 46 C UNK 0 -11.312 -2.320 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 -12.646 -3.090 0.000 0.00 0.00 C+0 HETATM 48 O UNK 0 -13.978 -2.320 0.000 0.00 0.00 O+0 HETATM 49 O UNK 0 -4.644 1.530 0.000 0.00 0.00 O+0 HETATM 50 C UNK 0 -5.978 2.300 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 -5.978 3.840 0.000 0.00 0.00 C+0 HETATM 52 O UNK 0 -4.644 4.609 0.000 0.00 0.00 O+0 HETATM 53 O UNK 0 -8.645 2.300 0.000 0.00 0.00 O+0 HETATM 54 C UNK 0 -7.311 1.530 0.000 0.00 0.00 C+0 HETATM 55 O UNK 0 -7.311 -0.010 0.000 0.00 0.00 O+0 HETATM 56 C UNK 0 -8.645 -0.780 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 -9.980 -0.010 0.000 0.00 0.00 C+0 HETATM 58 O UNK 0 -9.980 1.530 0.000 0.00 0.00 O+0 HETATM 59 C UNK 0 -9.980 4.609 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 -8.645 3.840 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 -7.311 4.609 0.000 0.00 0.00 C+0 HETATM 62 O UNK 0 -7.311 6.149 0.000 0.00 0.00 O+0 HETATM 63 C UNK 0 -11.312 -0.780 0.000 0.00 0.00 C+0 HETATM 64 O UNK 0 -12.646 -0.010 0.000 0.00 0.00 O+0 HETATM 65 C UNK 0 -12.646 1.530 0.000 0.00 0.00 C+0 HETATM 66 O UNK 0 -11.312 2.300 0.000 0.00 0.00 O+0 HETATM 67 C UNK 0 -11.312 3.840 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 -12.646 4.609 0.000 0.00 0.00 C+0 HETATM 69 O UNK 0 -12.646 6.149 0.000 0.00 0.00 O+0 HETATM 70 O UNK 0 -15.313 1.530 0.000 0.00 0.00 O+0 HETATM 71 C UNK 0 -13.978 2.300 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 -13.978 3.840 0.000 0.00 0.00 C+0 HETATM 73 O UNK 0 -15.313 4.609 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 10 CONECT 3 2 4 CONECT 4 3 5 CONECT 5 4 6 19 CONECT 6 5 7 CONECT 7 6 8 21 CONECT 8 7 9 CONECT 9 8 CONECT 10 2 11 CONECT 11 10 12 CONECT 12 11 13 16 23 CONECT 13 12 14 CONECT 14 13 CONECT 15 16 CONECT 16 12 15 17 CONECT 17 16 24 41 CONECT 18 19 CONECT 19 5 18 20 CONECT 20 19 21 27 CONECT 21 7 20 22 CONECT 22 21 CONECT 23 12 24 CONECT 24 17 23 25 CONECT 25 24 26 CONECT 26 25 37 41 CONECT 27 20 CONECT 28 29 CONECT 29 28 30 34 38 CONECT 30 29 31 CONECT 31 30 32 CONECT 32 31 33 43 CONECT 33 32 34 CONECT 34 29 33 35 CONECT 35 34 36 CONECT 36 35 37 CONECT 37 26 36 38 CONECT 38 29 37 39 CONECT 39 38 40 CONECT 40 39 41 CONECT 41 17 26 40 42 CONECT 42 41 CONECT 43 32 44 CONECT 44 43 45 56 CONECT 45 44 46 CONECT 46 45 47 63 CONECT 47 46 48 CONECT 48 47 CONECT 49 50 CONECT 50 49 51 54 CONECT 51 50 52 61 CONECT 52 51 CONECT 53 54 60 CONECT 54 50 53 55 CONECT 55 54 56 CONECT 56 44 55 57 CONECT 57 56 58 63 CONECT 58 57 CONECT 59 60 CONECT 60 53 59 61 CONECT 61 51 60 62 CONECT 62 61 CONECT 63 46 57 64 CONECT 64 63 65 CONECT 65 64 66 71 CONECT 66 65 67 CONECT 67 66 68 CONECT 68 67 69 72 CONECT 69 68 CONECT 70 71 CONECT 71 65 70 72 CONECT 72 68 71 73 CONECT 73 72 MASTER 0 0 0 0 0 0 0 0 73 0 162 0 END SMILES for NP0334976 (Trigofoenoside E1)COC1(CCC(C)COC2OC(CO)C(O)C(O)C2O)OC2CC3C4CC=C5CC(CCC5(C)C4CCC3(C)C2C1C)OC1OC(CO)C(OC2OCC(O)C(O)C2O)C(O)C1OC1OC(C)C(O)C(O)C1O INCHI for NP0334976 (Trigofoenoside E1)InChI=1/C51H84O22/c1-21(19-65-45-40(61)38(59)36(57)31(17-52)69-45)9-14-51(64-6)22(2)33-30(73-51)16-28-26-8-7-24-15-25(10-12-49(24,4)27(26)11-13-50(28,33)5)68-48-44(72-47-41(62)37(58)34(55)23(3)67-47)42(63)43(32(18-53)70-48)71-46-39(60)35(56)29(54)20-66-46/h7,21-23,25-48,52-63H,8-20H2,1-6H3 3D Structure for NP0334976 (Trigofoenoside E1) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C51H84O22 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1049.2110 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1048.54542 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 2-[4-(16-{[4-hydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-18-en-6-yl)-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 2-[4-(16-{[4-hydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-18-en-6-yl)-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | COC1(CCC(C)COC2OC(CO)C(O)C(O)C2O)OC2CC3C4CC=C5CC(CCC5(C)C4CCC3(C)C2C1C)OC1OC(CO)C(OC2OCC(O)C(O)C2O)C(O)C1OC1OC(C)C(O)C(O)C1O | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1/C51H84O22/c1-21(19-65-45-40(61)38(59)36(57)31(17-52)69-45)9-14-51(64-6)22(2)33-30(73-51)16-28-26-8-7-24-15-25(10-12-49(24,4)27(26)11-13-50(28,33)5)68-48-44(72-47-41(62)37(58)34(55)23(3)67-47)42(63)43(32(18-53)70-48)71-46-39(60)35(56)29(54)20-66-46/h7,21-23,25-48,52-63H,8-20H2,1-6H3 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | OGDZMTXQECKLNF-UHFFFAOYNA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | This compound belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Steroids and steroid derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Steroidal glycosides | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Steroidal saponins | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
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| Molecular Framework | Aliphatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
