Showing NP-Card for Assamsaponin D (NP0335787)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2024-09-11 03:14:05 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2024-09-11 03:14:05 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0335787 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Assamsaponin D | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Assamsaponin D belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Based on a literature review very few articles have been published on Assamsaponin D. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0335787 (Assamsaponin D)
Mrv2104 05262305462D
86 94 0 0 0 0 999 V2000
0.0007 -0.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0007 -0.8332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7142 -1.2456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4292 -0.8332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4292 -0.0069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7142 0.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1427 -1.2442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8576 -0.8318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8576 -0.0069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1427 0.4056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5727 0.4056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5727 1.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8576 1.6430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1427 1.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2862 -0.0069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0011 0.4056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0011 1.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2862 1.6430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7161 1.6430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7161 2.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0011 2.8804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2862 2.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5319 3.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4705 3.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8656 0.8387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4292 0.8181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2449 -1.8767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1849 -1.8767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7142 -1.2456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0902 0.8181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4737 -0.1154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4298 1.2306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4298 2.8804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4298 3.7054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7161 4.1178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 4.1178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9422 4.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7161 4.9428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4292 -0.8332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4292 -0.0083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1427 0.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8577 -0.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8577 -0.8332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1427 -1.2456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8874 -2.0301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5713 -1.2456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5713 0.4042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1427 1.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8577 1.6416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4392 -2.6435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1839 -3.4280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7356 -4.0413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5427 -3.8701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7980 -3.0856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2462 -2.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5015 -1.6878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6050 -2.9145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0944 -4.4835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4803 -4.8258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0321 -5.4392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2864 -0.8332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 -1.2456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7148 -0.8332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7148 -0.0069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 0.4056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2864 -0.0083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 -2.0706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4298 -1.2456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4298 0.4042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7148 -2.4830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4298 -2.0706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1448 -2.4830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1448 -3.3080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4298 -3.7205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7148 -3.3080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 -3.7205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4298 -4.5455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8583 -3.7205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4298 5.3553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 1.6430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8583 1.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 2.4680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4292 1.6416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5506 -1.7997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7161 -0.0069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9851 -0.3093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 6 1 0 0 0 0
2 3 1 0 0 0 0
2 29 1 0 0 0 0
3 4 1 0 0 0 0
3 27 1 0 0 0 0
3 28 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 26 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 25 1 0 0 0 0
10 14 1 0 0 0 0
11 12 1 0 0 0 0
11 15 1 0 0 0 0
11 86 1 0 0 0 0
12 13 2 0 0 0 0
12 18 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
16 85 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
17 30 1 0 0 0 0
18 22 1 0 0 0 0
19 20 1 0 0 0 0
19 32 1 0 0 0 0
20 21 1 0 0 0 0
20 33 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
21 24 1 0 0 0 0
28 84 1 0 0 0 0
29 39 1 0 0 0 0
30 31 1 0 0 0 0
32 80 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
34 36 2 0 0 0 0
35 37 1 0 0 0 0
35 38 2 0 0 0 0
38 79 1 0 0 0 0
39 40 1 0 0 0 0
39 44 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
41 48 1 0 0 0 0
42 43 1 0 0 0 0
42 47 1 0 0 0 0
43 44 1 0 0 0 0
43 46 1 0 0 0 0
44 45 1 0 0 0 0
45 50 1 0 0 0 0
46 61 1 0 0 0 0
48 49 1 0 0 0 0
48 83 2 0 0 0 0
50 51 1 0 0 0 0
50 55 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
52 59 1 0 0 0 0
53 54 1 0 0 0 0
53 58 1 0 0 0 0
54 55 1 0 0 0 0
54 57 1 0 0 0 0
55 56 1 0 0 0 0
59 60 1 0 0 0 0
61 62 1 0 0 0 0
61 66 1 0 0 0 0
62 63 1 0 0 0 0
62 67 1 0 0 0 0
63 64 1 0 0 0 0
63 68 1 0 0 0 0
64 65 1 0 0 0 0
64 69 1 0 0 0 0
65 66 1 0 0 0 0
67 70 1 0 0 0 0
70 71 1 0 0 0 0
70 75 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
73 78 1 0 0 0 0
74 75 1 0 0 0 0
74 77 1 0 0 0 0
75 76 1 0 0 0 0
80 81 1 0 0 0 0
80 82 2 0 0 0 0
M END
3D SDF for NP0335787 (Assamsaponin D)
Mrv2104 05262305462D
86 94 0 0 0 0 999 V2000
0.0007 -0.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0007 -0.8332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7142 -1.2456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4292 -0.8332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4292 -0.0069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7142 0.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1427 -1.2442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8576 -0.8318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8576 -0.0069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1427 0.4056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5727 0.4056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5727 1.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8576 1.6430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1427 1.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2862 -0.0069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0011 0.4056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0011 1.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2862 1.6430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7161 1.6430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7161 2.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0011 2.8804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2862 2.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5319 3.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4705 3.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8656 0.8387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4292 0.8181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2449 -1.8767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1849 -1.8767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7142 -1.2456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0902 0.8181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4737 -0.1154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4298 1.2306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4298 2.8804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4298 3.7054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7161 4.1178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 4.1178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9422 4.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7161 4.9428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4292 -0.8332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4292 -0.0083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1427 0.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8577 -0.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8577 -0.8332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1427 -1.2456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8874 -2.0301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5713 -1.2456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5713 0.4042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1427 1.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8577 1.6416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4392 -2.6435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1839 -3.4280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7356 -4.0413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5427 -3.8701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7980 -3.0856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2462 -2.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5015 -1.6878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6050 -2.9145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0944 -4.4835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4803 -4.8258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0321 -5.4392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2864 -0.8332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 -1.2456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7148 -0.8332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7148 -0.0069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 0.4056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2864 -0.0083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 -2.0706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4298 -1.2456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4298 0.4042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7148 -2.4830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4298 -2.0706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1448 -2.4830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1448 -3.3080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4298 -3.7205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7148 -3.3080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 -3.7205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4298 -4.5455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8583 -3.7205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4298 5.3553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 1.6430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8583 1.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 2.4680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4292 1.6416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5506 -1.7997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7161 -0.0069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9851 -0.3093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 6 1 0 0 0 0
2 3 1 0 0 0 0
2 29 1 0 0 0 0
3 4 1 0 0 0 0
3 27 1 0 0 0 0
3 28 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 26 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 25 1 0 0 0 0
10 14 1 0 0 0 0
11 12 1 0 0 0 0
11 15 1 0 0 0 0
11 86 1 0 0 0 0
12 13 2 0 0 0 0
12 18 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
16 85 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
17 30 1 0 0 0 0
18 22 1 0 0 0 0
19 20 1 0 0 0 0
19 32 1 0 0 0 0
20 21 1 0 0 0 0
20 33 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
21 24 1 0 0 0 0
28 84 1 0 0 0 0
29 39 1 0 0 0 0
30 31 1 0 0 0 0
32 80 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
34 36 2 0 0 0 0
35 37 1 0 0 0 0
35 38 2 0 0 0 0
38 79 1 0 0 0 0
39 40 1 0 0 0 0
39 44 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
41 48 1 0 0 0 0
42 43 1 0 0 0 0
42 47 1 0 0 0 0
43 44 1 0 0 0 0
43 46 1 0 0 0 0
44 45 1 0 0 0 0
45 50 1 0 0 0 0
46 61 1 0 0 0 0
48 49 1 0 0 0 0
48 83 2 0 0 0 0
50 51 1 0 0 0 0
50 55 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
52 59 1 0 0 0 0
53 54 1 0 0 0 0
53 58 1 0 0 0 0
54 55 1 0 0 0 0
54 57 1 0 0 0 0
55 56 1 0 0 0 0
59 60 1 0 0 0 0
61 62 1 0 0 0 0
61 66 1 0 0 0 0
62 63 1 0 0 0 0
62 67 1 0 0 0 0
63 64 1 0 0 0 0
63 68 1 0 0 0 0
64 65 1 0 0 0 0
64 69 1 0 0 0 0
65 66 1 0 0 0 0
67 70 1 0 0 0 0
70 71 1 0 0 0 0
70 75 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
73 78 1 0 0 0 0
74 75 1 0 0 0 0
74 77 1 0 0 0 0
75 76 1 0 0 0 0
80 81 1 0 0 0 0
80 82 2 0 0 0 0
M END
> <DATABASE_ID>
NP0335787
> <DATABASE_NAME>
NP-MRD
> <SMILES>
C\C=C(\C)C(=O)OC1C(OC(C)=O)C2(CO)C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(OC7OCC(O)C(O)C7OC7OCC(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(CO)C5CCC34C)C2CC1(C)C
> <INCHI_IDENTIFIER>
InChI=1/C59H92O27/c1-10-24(2)49(76)86-46-47(79-25(3)63)59(23-62)27(17-54(46,4)5)26-11-12-32-55(6)15-14-34(56(7,22-61)31(55)13-16-57(32,8)58(26,9)18-33(59)66)81-53-45(85-51-40(72)38(70)37(69)30(19-60)80-51)42(41(73)43(83-53)48(74)75)82-52-44(36(68)29(65)21-78-52)84-50-39(71)35(67)28(64)20-77-50/h10-11,27-47,50-53,60-62,64-73H,12-23H2,1-9H3,(H,74,75)/b24-10-
> <INCHI_KEY>
HICOALDSJLSGOF-VROXFSQNNA-N
> <FORMULA>
C59H92O27
> <MOLECULAR_WEIGHT>
1233.358
> <EXACT_MASS>
1232.582597702
> <JCHEM_ACCEPTOR_COUNT>
25
> <JCHEM_ATOM_COUNT>
178
> <JCHEM_AVERAGE_POLARIZABILITY>
128.71062158846235
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
14
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
6-{[9-(acetyloxy)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-{[(2Z)-2-methylbut-2-enoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-({4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
> <JCHEM_LOGP>
-1.387355275666665
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.911942612617722
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.268381760151575
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6726879792787916
> <JCHEM_POLAR_SURFACE_AREA>
426.7300000000001
> <JCHEM_REFRACTIVITY>
290.2721
> <JCHEM_ROTATABLE_BOND_COUNT>
17
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
6-{[9-(acetyloxy)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-{[(2Z)-2-methylbut-2-enoyl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4-({4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0335787 (Assamsaponin D)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 0.001 -0.015 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 0.001 -1.555 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 1.333 -2.325 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 2.668 -1.555 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 2.668 -0.013 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 1.333 0.755 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 4.000 -2.323 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 5.334 -1.553 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 5.334 -0.013 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 4.000 0.757 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 6.669 0.757 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 6.669 2.297 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 5.334 3.067 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 4.000 2.297 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 8.001 -0.013 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 9.335 0.757 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 9.335 2.297 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 8.001 3.067 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 10.670 3.067 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 10.670 4.607 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 9.335 5.377 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 8.001 4.607 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 10.326 6.555 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 8.345 6.555 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 5.349 1.566 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 2.668 1.527 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 2.324 -3.503 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 0.345 -3.503 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 -1.333 -2.325 0.000 0.00 0.00 O+0 HETATM 30 C UNK 0 11.368 1.527 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 12.084 -0.215 0.000 0.00 0.00 O+0 HETATM 32 O UNK 0 12.002 2.297 0.000 0.00 0.00 O+0 HETATM 33 O UNK 0 12.002 5.377 0.000 0.00 0.00 O+0 HETATM 34 C UNK 0 12.002 6.917 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 10.670 7.687 0.000 0.00 0.00 C+0 HETATM 36 O UNK 0 13.337 7.687 0.000 0.00 0.00 O+0 HETATM 37 C UNK 0 9.225 7.522 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 10.670 9.227 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 -2.668 -1.555 0.000 0.00 0.00 C+0 HETATM 40 O UNK 0 -2.668 -0.015 0.000 0.00 0.00 O+0 HETATM 41 C UNK 0 -4.000 0.755 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 -5.334 -0.015 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 -5.334 -1.555 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 -4.000 -2.325 0.000 0.00 0.00 C+0 HETATM 45 O UNK 0 -3.523 -3.790 0.000 0.00 0.00 O+0 HETATM 46 O UNK 0 -6.666 -2.325 0.000 0.00 0.00 O+0 HETATM 47 O UNK 0 -6.666 0.755 0.000 0.00 0.00 O+0 HETATM 48 C UNK 0 -4.000 2.295 0.000 0.00 0.00 C+0 HETATM 49 O UNK 0 -5.334 3.064 0.000 0.00 0.00 O+0 HETATM 50 C UNK 0 -4.553 -4.935 0.000 0.00 0.00 C+0 HETATM 51 O UNK 0 -4.077 -6.399 0.000 0.00 0.00 O+0 HETATM 52 C UNK 0 -5.106 -7.544 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 -6.613 -7.224 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 -7.090 -5.760 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 -6.060 -4.615 0.000 0.00 0.00 C+0 HETATM 56 O UNK 0 -6.536 -3.151 0.000 0.00 0.00 O+0 HETATM 57 O UNK 0 -8.596 -5.440 0.000 0.00 0.00 O+0 HETATM 58 O UNK 0 -7.643 -8.369 0.000 0.00 0.00 O+0 HETATM 59 C UNK 0 -4.630 -9.008 0.000 0.00 0.00 C+0 HETATM 60 O UNK 0 -5.660 -10.153 0.000 0.00 0.00 O+0 HETATM 61 C UNK 0 -8.001 -1.555 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 -9.336 -2.325 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 -10.668 -1.555 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 -10.668 -0.013 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 -9.336 0.757 0.000 0.00 0.00 C+0 HETATM 66 O UNK 0 -8.001 -0.015 0.000 0.00 0.00 O+0 HETATM 67 O UNK 0 -9.336 -3.865 0.000 0.00 0.00 O+0 HETATM 68 O UNK 0 -12.002 -2.325 0.000 0.00 0.00 O+0 HETATM 69 O UNK 0 -12.002 0.755 0.000 0.00 0.00 O+0 HETATM 70 C UNK 0 -10.668 -4.635 0.000 0.00 0.00 C+0 HETATM 71 O UNK 0 -12.002 -3.865 0.000 0.00 0.00 O+0 HETATM 72 C UNK 0 -13.337 -4.635 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 -13.337 -6.175 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 -12.002 -6.945 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 -10.668 -6.175 0.000 0.00 0.00 C+0 HETATM 76 O UNK 0 -9.336 -6.945 0.000 0.00 0.00 O+0 HETATM 77 O UNK 0 -12.002 -8.485 0.000 0.00 0.00 O+0 HETATM 78 O UNK 0 -14.669 -6.945 0.000 0.00 0.00 O+0 HETATM 79 C UNK 0 12.002 9.997 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 13.337 3.067 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 14.669 2.297 0.000 0.00 0.00 C+0 HETATM 82 O UNK 0 13.337 4.607 0.000 0.00 0.00 O+0 HETATM 83 O UNK 0 -2.668 3.064 0.000 0.00 0.00 O+0 HETATM 84 O UNK 0 -1.028 -3.359 0.000 0.00 0.00 O+0 HETATM 85 O UNK 0 10.670 -0.013 0.000 0.00 0.00 O+0 HETATM 86 C UNK 0 7.439 -0.577 0.000 0.00 0.00 C+0 CONECT 1 2 6 CONECT 2 1 3 29 CONECT 3 2 4 27 28 CONECT 4 3 5 7 CONECT 5 4 6 10 26 CONECT 6 1 5 CONECT 7 4 8 CONECT 8 7 9 CONECT 9 8 10 11 25 CONECT 10 5 9 14 CONECT 11 9 12 15 86 CONECT 12 11 13 18 CONECT 13 12 14 CONECT 14 10 13 CONECT 15 11 16 CONECT 16 15 17 85 CONECT 17 16 18 19 30 CONECT 18 12 17 22 CONECT 19 17 20 32 CONECT 20 19 21 33 CONECT 21 20 22 23 24 CONECT 22 18 21 CONECT 23 21 CONECT 24 21 CONECT 25 9 CONECT 26 5 CONECT 27 3 CONECT 28 3 84 CONECT 29 2 39 CONECT 30 17 31 CONECT 31 30 CONECT 32 19 80 CONECT 33 20 34 CONECT 34 33 35 36 CONECT 35 34 37 38 CONECT 36 34 CONECT 37 35 CONECT 38 35 79 CONECT 39 29 40 44 CONECT 40 39 41 CONECT 41 40 42 48 CONECT 42 41 43 47 CONECT 43 42 44 46 CONECT 44 39 43 45 CONECT 45 44 50 CONECT 46 43 61 CONECT 47 42 CONECT 48 41 49 83 CONECT 49 48 CONECT 50 45 51 55 CONECT 51 50 52 CONECT 52 51 53 59 CONECT 53 52 54 58 CONECT 54 53 55 57 CONECT 55 50 54 56 CONECT 56 55 CONECT 57 54 CONECT 58 53 CONECT 59 52 60 CONECT 60 59 CONECT 61 46 62 66 CONECT 62 61 63 67 CONECT 63 62 64 68 CONECT 64 63 65 69 CONECT 65 64 66 CONECT 66 61 65 CONECT 67 62 70 CONECT 68 63 CONECT 69 64 CONECT 70 67 71 75 CONECT 71 70 72 CONECT 72 71 73 CONECT 73 72 74 78 CONECT 74 73 75 77 CONECT 75 70 74 76 CONECT 76 75 CONECT 77 74 CONECT 78 73 CONECT 79 38 CONECT 80 32 81 82 CONECT 81 80 CONECT 82 80 CONECT 83 48 CONECT 84 28 CONECT 85 16 CONECT 86 11 MASTER 0 0 0 0 0 0 0 0 86 0 188 0 END SMILES for NP0335787 (Assamsaponin D)C\C=C(\C)C(=O)OC1C(OC(C)=O)C2(CO)C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(OC7OCC(O)C(O)C7OC7OCC(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(CO)C5CCC34C)C2CC1(C)C INCHI for NP0335787 (Assamsaponin D)InChI=1/C59H92O27/c1-10-24(2)49(76)86-46-47(79-25(3)63)59(23-62)27(17-54(46,4)5)26-11-12-32-55(6)15-14-34(56(7,22-61)31(55)13-16-57(32,8)58(26,9)18-33(59)66)81-53-45(85-51-40(72)38(70)37(69)30(19-60)80-51)42(41(73)43(83-53)48(74)75)82-52-44(36(68)29(65)21-78-52)84-50-39(71)35(67)28(64)20-77-50/h10-11,27-47,50-53,60-62,64-73H,12-23H2,1-9H3,(H,74,75)/b24-10- 3D Structure for NP0335787 (Assamsaponin D) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C59H92O27 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1233.3580 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1232.58260 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 6-{[9-(acetyloxy)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-{[(2Z)-2-methylbut-2-enoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-({4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 6-{[9-(acetyloxy)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-{[(2Z)-2-methylbut-2-enoyl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4-({4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | C\C=C(\C)C(=O)OC1C(OC(C)=O)C2(CO)C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(OC7OCC(O)C(O)C7OC7OCC(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(CO)C5CCC34C)C2CC1(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1/C59H92O27/c1-10-24(2)49(76)86-46-47(79-25(3)63)59(23-62)27(17-54(46,4)5)26-11-12-32-55(6)15-14-34(56(7,22-61)31(55)13-16-57(32,8)58(26,9)18-33(59)66)81-53-45(85-51-40(72)38(70)37(69)30(19-60)80-51)42(41(73)43(83-53)48(74)75)82-52-44(36(68)29(65)21-78-52)84-50-39(71)35(67)28(64)20-77-50/h10-11,27-47,50-53,60-62,64-73H,12-23H2,1-9H3,(H,74,75)/b24-10- | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | HICOALDSJLSGOF-VROXFSQNNA-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 triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Prenol lipids | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Terpene glycosides | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Triterpene saponins | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||
