Showing NP-Card for Kudinoside E (NP0078541)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-28 23:36:22 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-28 23:36:22 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0078541 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Kudinoside E | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Kudinoside E is found in Ilex kudingcha. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0078541 (Kudinoside E)
Mrv1652304292201362D
75 84 0 0 1 0 999 V2000
2.1559 0.2538 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4579 -0.6204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3079 -0.6915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7453 -1.3910 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3054 -2.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4793 -2.0562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9370 -1.3861 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9954 -1.2216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4443 -1.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7399 -0.3348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2376 0.4518 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6396 -0.1337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4260 -0.8258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9185 1.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5698 -1.3619 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9568 -0.6333 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5194 0.0662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6949 0.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7813 -0.6042 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2188 -1.3036 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8318 -2.0322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0073 -2.0613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0433 -1.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4303 -0.5459 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9928 0.1536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1683 0.1244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2548 -0.5168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6418 0.2118 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.2043 0.9113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5914 1.6399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4158 1.6690 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.8533 0.9695 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.4663 0.2409 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.5882 -0.6100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2012 -1.3386 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.0552 -0.7741 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.0438 -0.2779 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.8502 -1.2803 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.7787 -1.8575 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.9542 -1.8866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1657 -1.1289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7282 -0.4294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9038 -0.4585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5167 -1.1871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6778 0.9986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0648 1.7272 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.6273 2.4267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0144 3.1553 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.8388 3.1844 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.2763 2.4849 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.8893 1.7564 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.3268 1.0569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1512 1.0860 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.5887 0.3866 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.4132 0.4157 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.8002 1.1443 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.3628 1.8437 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.5383 1.8146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.7498 2.5723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5743 2.6014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.6247 1.1734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.8507 -0.2838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.2017 -0.3420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1008 2.5141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2259 3.9130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5769 3.8547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7524 3.8256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8029 2.3976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1012 -2.0975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7579 -1.6867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3439 0.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1828 -2.0905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9256 -2.1961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9282 0.5440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3512 1.0554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 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
7 6 1 1 0 0 0
2 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
10 11 1 0 0 0 0
1 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
7 13 1 0 0 0 0
11 14 1 6 0 0 0
4 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 1 0 0 0
17 18 2 0 0 0 0
3 18 1 0 0 0 0
16 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 1 0 0 0
21 22 1 0 0 0 0
15 22 1 0 0 0 0
20 23 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
19 26 1 0 0 0 0
24 27 1 1 0 0 0
28 27 1 1 0 0 0
28 29 1 0 0 0 0
29 30 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
28 33 1 0 0 0 0
33 34 1 6 0 0 0
35 34 1 6 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
35 40 1 0 0 0 0
39 41 1 6 0 0 0
38 42 1 6 0 0 0
37 43 1 6 0 0 0
36 44 1 6 0 0 0
32 45 1 6 0 0 0
46 45 1 6 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
46 51 1 0 0 0 0
51 52 1 6 0 0 0
53 52 1 1 0 0 0
53 54 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
53 58 1 0 0 0 0
57 59 1 6 0 0 0
59 60 1 0 0 0 0
56 61 1 1 0 0 0
55 62 1 6 0 0 0
54 63 1 1 0 0 0
50 64 1 1 0 0 0
49 65 1 6 0 0 0
48 66 1 1 0 0 0
66 67 1 0 0 0 0
31 68 1 6 0 0 0
23 69 1 0 0 0 0
23 70 1 0 0 0 0
19 71 1 1 0 0 0
15 72 1 6 0 0 0
4 73 1 6 0 0 0
1 74 1 0 0 0 0
1 75 1 6 0 0 0
M END
3D SDF for NP0078541 (Kudinoside E)
Mrv1652304292201362D
75 84 0 0 1 0 999 V2000
2.1559 0.2538 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4579 -0.6204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3079 -0.6915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7453 -1.3910 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3054 -2.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4793 -2.0562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9370 -1.3861 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9954 -1.2216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4443 -1.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7399 -0.3348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2376 0.4518 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6396 -0.1337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4260 -0.8258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9185 1.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5698 -1.3619 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9568 -0.6333 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5194 0.0662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6949 0.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7813 -0.6042 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2188 -1.3036 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8318 -2.0322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0073 -2.0613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0433 -1.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4303 -0.5459 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9928 0.1536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1683 0.1244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2548 -0.5168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6418 0.2118 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.2043 0.9113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5914 1.6399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4158 1.6690 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.8533 0.9695 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.4663 0.2409 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.5882 -0.6100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2012 -1.3386 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.0552 -0.7741 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.0438 -0.2779 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.8502 -1.2803 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.7787 -1.8575 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.9542 -1.8866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1657 -1.1289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7282 -0.4294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9038 -0.4585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5167 -1.1871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6778 0.9986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0648 1.7272 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.6273 2.4267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0144 3.1553 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.8388 3.1844 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.2763 2.4849 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.8893 1.7564 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.3268 1.0569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1512 1.0860 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.5887 0.3866 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.4132 0.4157 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.8002 1.1443 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.3628 1.8437 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.5383 1.8146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.7498 2.5723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5743 2.6014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.6247 1.1734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.8507 -0.2838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.2017 -0.3420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1008 2.5141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2259 3.9130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5769 3.8547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7524 3.8256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8029 2.3976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1012 -2.0975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7579 -1.6867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3439 0.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1828 -2.0905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9256 -2.1961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9282 0.5440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3512 1.0554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 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
7 6 1 1 0 0 0
2 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
10 11 1 0 0 0 0
1 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
7 13 1 0 0 0 0
11 14 1 6 0 0 0
4 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 1 0 0 0
17 18 2 0 0 0 0
3 18 1 0 0 0 0
16 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 1 0 0 0
21 22 1 0 0 0 0
15 22 1 0 0 0 0
20 23 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
19 26 1 0 0 0 0
24 27 1 1 0 0 0
28 27 1 1 0 0 0
28 29 1 0 0 0 0
29 30 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
28 33 1 0 0 0 0
33 34 1 6 0 0 0
35 34 1 6 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
35 40 1 0 0 0 0
39 41 1 6 0 0 0
38 42 1 6 0 0 0
37 43 1 6 0 0 0
36 44 1 6 0 0 0
32 45 1 6 0 0 0
46 45 1 6 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
46 51 1 0 0 0 0
51 52 1 6 0 0 0
53 52 1 1 0 0 0
53 54 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
53 58 1 0 0 0 0
57 59 1 6 0 0 0
59 60 1 0 0 0 0
56 61 1 1 0 0 0
55 62 1 6 0 0 0
54 63 1 1 0 0 0
50 64 1 1 0 0 0
49 65 1 6 0 0 0
48 66 1 1 0 0 0
66 67 1 0 0 0 0
31 68 1 6 0 0 0
23 69 1 0 0 0 0
23 70 1 0 0 0 0
19 71 1 1 0 0 0
15 72 1 6 0 0 0
4 73 1 6 0 0 0
1 74 1 0 0 0 0
1 75 1 6 0 0 0
M END
> <DATABASE_ID>
NP0078541
> <DATABASE_NAME>
NP-MRD
> <SMILES>
C[C@@H]1O[C@H](O[C@@H]2[C@@H](O[C@@H]3CC[C@]4(C)[C@H](CC[C@]5(C)[C@H]4C=CC4=C6[C@@](C)(O)[C@@]7(C)CC[C@@]6(CC[C@]54C)C(=O)O7)C3(C)C)OC[C@H](O)[C@@H]2O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C53H82O22/c1-22-30(57)33(60)36(63)42(68-22)74-40-38(72-45-39(35(62)32(59)26(20-55)70-45)73-43-37(64)34(61)31(58)25(19-54)69-43)24(56)21-67-44(40)71-29-12-13-48(4)27(47(29,2)3)11-14-50(6)28(48)10-9-23-41-52(8,66)51(7)16-18-53(41,46(65)75-51)17-15-49(23,50)5/h9-10,22,24-40,42-45,54-64,66H,11-21H2,1-8H3/t22-,24-,25+,26-,27+,28-,29+,30?,31+,32-,33+,34-,35+,36+,37+,38-,39-,40-,42+,43+,44+,45-,48+,49-,50+,51+,52+,53+/m0/s1
> <INCHI_KEY>
PXJKXHHGJOPHNG-AVLPHMIJSA-N
> <FORMULA>
C53H82O22
> <MOLECULAR_WEIGHT>
1071.217
> <EXACT_MASS>
1070.52977428
> <JCHEM_ACCEPTOR_COUNT>
21
> <JCHEM_ATOM_COUNT>
157
> <JCHEM_AVERAGE_POLARIZABILITY>
61.717780338543264
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
12
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1R,4R,5R,8S,10R,13R,14S,19R,20R)-10-{[(2R,3S,4S,5S)-4-{[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-3-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-19-hydroxy-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracosa-15,17-dien-22-one
> <ALOGPS_LOGP>
0.71
> <JCHEM_LOGP>
-0.8840001510000001
> <ALOGPS_LOGS>
-3.03
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.32020572189673
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.852339226951175
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121826294462256
> <JCHEM_POLAR_SURFACE_AREA>
342.90000000000003
> <JCHEM_REFRACTIVITY>
256.2590000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
10
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.89e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,4R,5R,8S,10R,13R,14S,19R,20R)-10-{[(2R,3S,4S,5S)-4-{[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-3-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-19-hydroxy-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracosa-15,17-dien-22-one
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0078541 (Kudinoside E)HEADER PROTEIN 29-APR-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 29-APR-22 0 HETATM 1 C UNK 0 4.024 0.474 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 4.588 -1.158 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 6.175 -1.291 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 6.991 -2.597 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 6.170 -3.975 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 4.628 -3.838 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 3.616 -2.587 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 1.858 -2.280 0.000 0.00 0.00 C+0 HETATM 9 O UNK 0 0.829 -3.426 0.000 0.00 0.00 O+0 HETATM 10 O UNK 0 1.381 -0.625 0.000 0.00 0.00 O+0 HETATM 11 C UNK 0 2.310 0.843 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 3.061 -0.250 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 2.662 -1.541 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 1.715 2.263 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 8.530 -2.542 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 9.253 -1.182 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 8.436 0.124 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 6.897 0.069 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 10.792 -1.128 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 11.608 -2.433 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 10.886 -3.793 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 9.347 -3.848 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 13.147 -2.379 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 13.870 -1.019 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 13.053 0.287 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 11.514 0.232 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 15.409 -0.965 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 16.131 0.395 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 15.315 1.701 0.000 0.00 0.00 O+0 HETATM 30 C UNK 0 16.037 3.061 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 17.576 3.115 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 18.393 1.810 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 17.670 0.450 0.000 0.00 0.00 C+0 HETATM 34 O UNK 0 17.898 -1.139 0.000 0.00 0.00 O+0 HETATM 35 C UNK 0 17.176 -2.499 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 18.770 -1.445 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 20.615 -0.519 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 20.254 -2.390 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 20.120 -3.467 0.000 0.00 0.00 C+0 HETATM 40 O UNK 0 18.581 -3.522 0.000 0.00 0.00 O+0 HETATM 41 C UNK 0 20.843 -2.107 0.000 0.00 0.00 C+0 HETATM 42 O UNK 0 20.026 -0.802 0.000 0.00 0.00 O+0 HETATM 43 O UNK 0 18.487 -0.856 0.000 0.00 0.00 O+0 HETATM 44 O UNK 0 17.765 -2.216 0.000 0.00 0.00 O+0 HETATM 45 O UNK 0 19.932 1.864 0.000 0.00 0.00 O+0 HETATM 46 C UNK 0 20.654 3.224 0.000 0.00 0.00 C+0 HETATM 47 O UNK 0 19.838 4.530 0.000 0.00 0.00 O+0 HETATM 48 C UNK 0 20.560 5.890 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 22.099 5.944 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 22.916 4.639 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 22.193 3.279 0.000 0.00 0.00 C+0 HETATM 52 O UNK 0 23.010 1.973 0.000 0.00 0.00 O+0 HETATM 53 C UNK 0 24.549 2.027 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 25.366 0.722 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 26.905 0.776 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 27.627 2.136 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 26.810 3.442 0.000 0.00 0.00 C+0 HETATM 58 O UNK 0 25.271 3.387 0.000 0.00 0.00 O+0 HETATM 59 C UNK 0 27.533 4.802 0.000 0.00 0.00 C+0 HETATM 60 O UNK 0 29.072 4.856 0.000 0.00 0.00 O+0 HETATM 61 O UNK 0 29.166 2.190 0.000 0.00 0.00 O+0 HETATM 62 O UNK 0 27.721 -0.530 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 24.643 -0.638 0.000 0.00 0.00 O+0 HETATM 64 O UNK 0 24.455 4.693 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 22.822 7.304 0.000 0.00 0.00 O+0 HETATM 66 C UNK 0 19.744 7.196 0.000 0.00 0.00 C+0 HETATM 67 O UNK 0 18.205 7.141 0.000 0.00 0.00 O+0 HETATM 68 O UNK 0 18.299 4.475 0.000 0.00 0.00 O+0 HETATM 69 C UNK 0 13.255 -3.915 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 14.481 -3.149 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 9.975 0.178 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 7.808 -3.902 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 7.328 -4.099 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 5.466 1.015 0.000 0.00 0.00 C+0 HETATM 75 O UNK 0 4.389 1.970 0.000 0.00 0.00 O+0 CONECT 1 2 11 74 75 CONECT 2 1 3 7 CONECT 3 2 4 18 CONECT 4 3 5 15 73 CONECT 5 4 6 CONECT 6 5 7 CONECT 7 6 2 8 13 CONECT 8 7 9 10 CONECT 9 8 CONECT 10 8 11 CONECT 11 10 1 12 14 CONECT 12 11 13 CONECT 13 12 7 CONECT 14 11 CONECT 15 4 16 22 72 CONECT 16 15 17 19 CONECT 17 16 18 CONECT 18 17 3 CONECT 19 16 20 26 71 CONECT 20 19 21 23 CONECT 21 20 22 CONECT 22 21 15 CONECT 23 20 24 69 70 CONECT 24 23 25 27 CONECT 25 24 26 CONECT 26 25 19 CONECT 27 24 28 CONECT 28 27 29 33 CONECT 29 28 30 CONECT 30 29 31 CONECT 31 30 32 68 CONECT 32 31 33 45 CONECT 33 32 28 34 CONECT 34 33 35 CONECT 35 34 36 40 CONECT 36 35 37 44 CONECT 37 36 38 43 CONECT 38 37 39 42 CONECT 39 38 40 41 CONECT 40 39 35 CONECT 41 39 CONECT 42 38 CONECT 43 37 CONECT 44 36 CONECT 45 32 46 CONECT 46 45 47 51 CONECT 47 46 48 CONECT 48 47 49 66 CONECT 49 48 50 65 CONECT 50 49 51 64 CONECT 51 50 46 52 CONECT 52 51 53 CONECT 53 52 54 58 CONECT 54 53 55 63 CONECT 55 54 56 62 CONECT 56 55 57 61 CONECT 57 56 58 59 CONECT 58 57 53 CONECT 59 57 60 CONECT 60 59 CONECT 61 56 CONECT 62 55 CONECT 63 54 CONECT 64 50 CONECT 65 49 CONECT 66 48 67 CONECT 67 66 CONECT 68 31 CONECT 69 23 CONECT 70 23 CONECT 71 19 CONECT 72 15 CONECT 73 4 CONECT 74 1 CONECT 75 1 MASTER 0 0 0 0 0 0 0 0 75 0 168 0 END SMILES for NP0078541 (Kudinoside E)C[C@@H]1O[C@H](O[C@@H]2[C@@H](O[C@@H]3CC[C@]4(C)[C@H](CC[C@]5(C)[C@H]4C=CC4=C6[C@@](C)(O)[C@@]7(C)CC[C@@]6(CC[C@]54C)C(=O)O7)C3(C)C)OC[C@H](O)[C@@H]2O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O INCHI for NP0078541 (Kudinoside E)InChI=1S/C53H82O22/c1-22-30(57)33(60)36(63)42(68-22)74-40-38(72-45-39(35(62)32(59)26(20-55)70-45)73-43-37(64)34(61)31(58)25(19-54)69-43)24(56)21-67-44(40)71-29-12-13-48(4)27(47(29,2)3)11-14-50(6)28(48)10-9-23-41-52(8,66)51(7)16-18-53(41,46(65)75-51)17-15-49(23,50)5/h9-10,22,24-40,42-45,54-64,66H,11-21H2,1-8H3/t22-,24-,25+,26-,27+,28-,29+,30?,31+,32-,33+,34-,35+,36+,37+,38-,39-,40-,42+,43+,44+,45-,48+,49-,50+,51+,52+,53+/m0/s1 3D Structure for NP0078541 (Kudinoside E) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C53H82O22 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1071.2170 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1070.52977 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1R,4R,5R,8S,10R,13R,14S,19R,20R)-10-{[(2R,3S,4S,5S)-4-{[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-3-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-19-hydroxy-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracosa-15,17-dien-22-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1R,4R,5R,8S,10R,13R,14S,19R,20R)-10-{[(2R,3S,4S,5S)-4-{[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-3-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-19-hydroxy-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracosa-15,17-dien-22-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | C[C@@H]1O[C@H](O[C@@H]2[C@@H](O[C@@H]3CC[C@]4(C)[C@H](CC[C@]5(C)[C@H]4C=CC4=C6[C@@](C)(O)[C@@]7(C)CC[C@@]6(CC[C@]54C)C(=O)O7)C3(C)C)OC[C@H](O)[C@@H]2O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C53H82O22/c1-22-30(57)33(60)36(63)42(68-22)74-40-38(72-45-39(35(62)32(59)26(20-55)70-45)73-43-37(64)34(61)31(58)25(19-54)69-43)24(56)21-67-44(40)71-29-12-13-48(4)27(47(29,2)3)11-14-50(6)28(48)10-9-23-41-52(8,66)51(7)16-18-53(41,46(65)75-51)17-15-49(23,50)5/h9-10,22,24-40,42-45,54-64,66H,11-21H2,1-8H3/t22-,24-,25+,26-,27+,28-,29+,30?,31+,32-,33+,34-,35+,36+,37+,38-,39-,40-,42+,43+,44+,45-,48+,49-,50+,51+,52+,53+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | PXJKXHHGJOPHNG-AVLPHMIJSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
