Showing NP-Card for Hoduloside IX (NP0335957)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2024-09-11 04:03:08 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2024-09-11 04:03:08 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0335957 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Hoduloside IX | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Hoduloside IX belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review very few articles have been published on Hoduloside IX. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0335957 (Hoduloside IX)
Mrv2104 05262306352D
74 81 0 0 0 0 999 V2000
2.1091 1.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0923 2.0613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4574 1.0824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4999 -2.7751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4393 -2.7757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6826 -0.0806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1045 -0.0805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0800 1.6278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9261 2.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1110 0.7453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3968 0.3324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3982 -2.1426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2542 -0.9063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4785 1.7173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1192 2.1580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9684 -0.4935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1124 -1.7297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6110 -0.7463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3449 -6.8703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3967 -1.7329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5058 -4.2589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9129 -1.3122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8238 1.5679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8258 0.3332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0955 -0.0786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5911 -6.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3962 -0.9079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1730 -3.7736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6835 -1.7305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3973 -0.4927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2546 -1.7313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6102 0.5886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5380 1.9808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5044 -5.7147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1105 -0.4950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9269 -4.1087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2528 1.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5940 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1715 -5.2295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5073 -2.8029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2532 0.7437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8252 -0.9071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9254 -5.5645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7535 -2.4679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5389 0.3307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8256 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2854 1.8892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9693 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6831 -0.9055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1120 -0.9048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8648 1.3733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8263 -0.4919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9206 -0.0781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9239 -7.0205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6816 -0.4958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5375 2.8057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7505 -5.3796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1100 0.3299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0136 -4.9291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9670 1.9816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3479 -3.9586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0848 -4.4090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1745 -2.3177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9679 0.3315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1134 2.6962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6495 1.1188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0120 -6.3850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1114 -2.1450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5926 -5.0793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6668 -1.6474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8242 0.7428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0863 -2.9531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5403 -2.1442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5394 -0.4943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11 10 1 0 0 0 0
14 9 2 0 0 0 0
15 9 1 0 0 0 0
16 13 1 0 0 0 0
17 12 1 0 0 0 0
23 1 1 0 0 0 0
24 10 1 0 0 0 0
25 18 1 0 0 0 0
26 19 1 0 0 0 0
27 20 1 0 0 0 0
28 21 1 0 0 0 0
29 12 1 0 0 0 0
30 11 1 0 0 0 0
31 13 1 0 0 0 0
32 24 1 0 0 0 0
32 25 1 0 0 0 0
33 23 1 0 0 0 0
34 26 1 0 0 0 0
35 27 1 0 0 0 0
36 28 1 0 0 0 0
37 33 1 0 0 0 0
38 36 1 0 0 0 0
39 34 1 0 0 0 0
40 38 1 0 0 0 0
41 37 1 0 0 0 0
42 35 1 0 0 0 0
43 39 1 0 0 0 0
44 40 1 0 0 0 0
45 41 1 0 0 0 0
46 42 1 0 0 0 0
47 2 1 0 0 0 0
47 3 1 0 0 0 0
47 14 1 0 0 0 0
48 4 1 0 0 0 0
48 5 1 0 0 0 0
48 29 1 0 0 0 0
48 31 1 0 0 0 0
49 6 1 0 0 0 0
49 16 1 0 0 0 0
49 29 1 0 0 0 0
49 30 1 0 0 0 0
50 7 1 0 0 0 0
50 17 1 0 0 0 0
50 30 1 0 0 0 0
51 8 1 0 0 0 0
51 15 1 0 0 0 0
51 32 1 0 0 0 0
52 18 1 0 0 0 0
52 22 1 0 0 0 0
52 24 1 0 0 0 0
52 50 1 0 0 0 0
53 25 2 0 0 0 0
54 26 1 0 0 0 0
55 27 1 0 0 0 0
56 33 1 0 0 0 0
57 34 1 0 0 0 0
58 35 1 0 0 0 0
59 36 1 0 0 0 0
60 37 1 0 0 0 0
61 38 1 0 0 0 0
62 39 1 0 0 0 0
63 40 1 0 0 0 0
64 41 1 0 0 0 0
65 47 1 0 0 0 0
66 51 1 0 0 0 0
67 19 1 0 0 0 0
67 43 1 0 0 0 0
68 20 1 0 0 0 0
68 46 1 0 0 0 0
69 21 1 0 0 0 0
69 43 1 0 0 0 0
70 22 1 0 0 0 0
70 44 1 0 0 0 0
71 23 1 0 0 0 0
71 45 1 0 0 0 0
72 28 1 0 0 0 0
72 44 1 0 0 0 0
73 31 1 0 0 0 0
73 46 1 0 0 0 0
74 42 1 0 0 0 0
74 45 1 0 0 0 0
M END
3D SDF for NP0335957 (Hoduloside IX)
Mrv2104 05262306352D
74 81 0 0 0 0 999 V2000
2.1091 1.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0923 2.0613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4574 1.0824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4999 -2.7751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4393 -2.7757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6826 -0.0806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1045 -0.0805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0800 1.6278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9261 2.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1110 0.7453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3968 0.3324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3982 -2.1426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2542 -0.9063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4785 1.7173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1192 2.1580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9684 -0.4935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1124 -1.7297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6110 -0.7463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3449 -6.8703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3967 -1.7329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5058 -4.2589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9129 -1.3122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8238 1.5679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8258 0.3332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0955 -0.0786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5911 -6.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3962 -0.9079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1730 -3.7736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6835 -1.7305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3973 -0.4927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2546 -1.7313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6102 0.5886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5380 1.9808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5044 -5.7147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1105 -0.4950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9269 -4.1087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2528 1.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5940 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1715 -5.2295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5073 -2.8029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2532 0.7437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8252 -0.9071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9254 -5.5645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7535 -2.4679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5389 0.3307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8256 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2854 1.8892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9693 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6831 -0.9055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1120 -0.9048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8648 1.3733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8263 -0.4919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9206 -0.0781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9239 -7.0205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6816 -0.4958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5375 2.8057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7505 -5.3796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1100 0.3299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0136 -4.9291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9670 1.9816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3479 -3.9586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0848 -4.4090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1745 -2.3177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9679 0.3315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1134 2.6962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6495 1.1188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0120 -6.3850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1114 -2.1450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5926 -5.0793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6668 -1.6474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8242 0.7428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0863 -2.9531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5403 -2.1442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5394 -0.4943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11 10 1 0 0 0 0
14 9 2 0 0 0 0
15 9 1 0 0 0 0
16 13 1 0 0 0 0
17 12 1 0 0 0 0
23 1 1 0 0 0 0
24 10 1 0 0 0 0
25 18 1 0 0 0 0
26 19 1 0 0 0 0
27 20 1 0 0 0 0
28 21 1 0 0 0 0
29 12 1 0 0 0 0
30 11 1 0 0 0 0
31 13 1 0 0 0 0
32 24 1 0 0 0 0
32 25 1 0 0 0 0
33 23 1 0 0 0 0
34 26 1 0 0 0 0
35 27 1 0 0 0 0
36 28 1 0 0 0 0
37 33 1 0 0 0 0
38 36 1 0 0 0 0
39 34 1 0 0 0 0
40 38 1 0 0 0 0
41 37 1 0 0 0 0
42 35 1 0 0 0 0
43 39 1 0 0 0 0
44 40 1 0 0 0 0
45 41 1 0 0 0 0
46 42 1 0 0 0 0
47 2 1 0 0 0 0
47 3 1 0 0 0 0
47 14 1 0 0 0 0
48 4 1 0 0 0 0
48 5 1 0 0 0 0
48 29 1 0 0 0 0
48 31 1 0 0 0 0
49 6 1 0 0 0 0
49 16 1 0 0 0 0
49 29 1 0 0 0 0
49 30 1 0 0 0 0
50 7 1 0 0 0 0
50 17 1 0 0 0 0
50 30 1 0 0 0 0
51 8 1 0 0 0 0
51 15 1 0 0 0 0
51 32 1 0 0 0 0
52 18 1 0 0 0 0
52 22 1 0 0 0 0
52 24 1 0 0 0 0
52 50 1 0 0 0 0
53 25 2 0 0 0 0
54 26 1 0 0 0 0
55 27 1 0 0 0 0
56 33 1 0 0 0 0
57 34 1 0 0 0 0
58 35 1 0 0 0 0
59 36 1 0 0 0 0
60 37 1 0 0 0 0
61 38 1 0 0 0 0
62 39 1 0 0 0 0
63 40 1 0 0 0 0
64 41 1 0 0 0 0
65 47 1 0 0 0 0
66 51 1 0 0 0 0
67 19 1 0 0 0 0
67 43 1 0 0 0 0
68 20 1 0 0 0 0
68 46 1 0 0 0 0
69 21 1 0 0 0 0
69 43 1 0 0 0 0
70 22 1 0 0 0 0
70 44 1 0 0 0 0
71 23 1 0 0 0 0
71 45 1 0 0 0 0
72 28 1 0 0 0 0
72 44 1 0 0 0 0
73 31 1 0 0 0 0
73 46 1 0 0 0 0
74 42 1 0 0 0 0
74 45 1 0 0 0 0
M END
> <DATABASE_ID>
NP0335957
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC1OC(OC2C(O)C(O)COC2OC2CCC3(C)C(CCC4(C)C3CCC3C(C(=O)CC43COC3OC(COC4OCC(O)C(O)C4O)C(O)C(O)C3O)C(C)(O)C\C=C\C(C)(C)O)C2(C)C)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1/C52H86O22/c1-23-33(56)37(60)41(64)45(71-23)74-42-35(58)27(55)20-68-46(42)73-31-13-16-49(6)29(48(31,4)5)12-17-50(7)30(49)11-10-24-32(51(8,66)15-9-14-47(2,3)65)25(53)18-52(24,50)22-70-44-40(63)38(61)36(59)28(72-44)21-69-43-39(62)34(57)26(54)19-67-43/h9,14,23-24,26-46,54-66H,10-13,15-22H2,1-8H3/b14-9+
> <INCHI_KEY>
APVZJAWOWWMSMG-NTEUORMPNA-N
> <FORMULA>
C52H86O22
> <MOLECULAR_WEIGHT>
1063.238
> <EXACT_MASS>
1062.561074409
> <JCHEM_ACCEPTOR_COUNT>
22
> <JCHEM_ATOM_COUNT>
160
> <JCHEM_AVERAGE_POLARIZABILITY>
113.07409056576606
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
7-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-1-[(4E)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-3b,6,6,9a-tetramethyl-3a-{[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]methyl}-hexadecahydro-1H-cyclopenta[a]phenanthren-2-one
> <JCHEM_LOGP>
-1.332677500333335
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.190899651830868
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.754169602288464
> <JCHEM_PKA_STRONGEST_BASIC>
-3.648667948462799
> <JCHEM_POLAR_SURFACE_AREA>
353.90000000000015
> <JCHEM_REFRACTIVITY>
256.1416000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
14
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
7-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-1-[(4E)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-3b,6,6,9a-tetramethyl-3a-{[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]methyl}-dodecahydrocyclopenta[a]phenanthren-2-one
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0335957 (Hoduloside IX)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 3.937 3.696 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 22.572 3.848 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 21.387 2.020 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 10.266 -5.180 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 8.287 -5.181 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 10.608 -0.150 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 13.262 -0.150 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 15.083 3.039 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 18.529 4.350 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 13.274 1.391 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 11.941 0.620 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 11.943 -4.000 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 7.941 -1.692 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 19.560 3.206 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 17.023 4.028 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 9.274 -0.921 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 13.276 -3.229 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 16.074 -1.393 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 11.844 -12.825 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 2.607 -3.235 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 14.011 -7.950 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 14.771 -2.449 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 5.271 2.927 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 14.608 0.622 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 16.978 -0.147 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 10.437 -12.199 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 2.606 -1.695 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 15.256 -7.044 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 10.609 -3.230 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 11.942 -0.920 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 7.942 -3.232 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 16.072 1.099 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 6.604 3.697 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 10.275 -10.667 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 3.940 -0.924 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 16.664 -7.670 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 7.939 2.928 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 17.909 -6.764 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 11.520 -9.762 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 17.747 -5.232 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 7.939 1.388 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 5.274 -1.693 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 12.927 -10.387 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 16.340 -4.607 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 6.606 0.617 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 5.274 -3.233 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 21.066 3.527 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 9.276 -4.001 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 10.608 -1.690 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 13.276 -1.689 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 16.548 2.563 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 14.609 -0.918 0.000 0.00 0.00 C+0 HETATM 53 O UNK 0 18.518 -0.146 0.000 0.00 0.00 O+0 HETATM 54 O UNK 0 9.191 -13.105 0.000 0.00 0.00 O+0 HETATM 55 O UNK 0 1.272 -0.925 0.000 0.00 0.00 O+0 HETATM 56 O UNK 0 6.603 5.237 0.000 0.00 0.00 O+0 HETATM 57 O UNK 0 8.868 -10.042 0.000 0.00 0.00 O+0 HETATM 58 O UNK 0 3.939 0.616 0.000 0.00 0.00 O+0 HETATM 59 O UNK 0 16.825 -9.201 0.000 0.00 0.00 O+0 HETATM 60 O UNK 0 9.272 3.699 0.000 0.00 0.00 O+0 HETATM 61 O UNK 0 19.316 -7.389 0.000 0.00 0.00 O+0 HETATM 62 O UNK 0 11.358 -8.230 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 18.992 -4.326 0.000 0.00 0.00 O+0 HETATM 64 O UNK 0 9.273 0.619 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 20.745 5.033 0.000 0.00 0.00 O+0 HETATM 66 O UNK 0 18.012 2.088 0.000 0.00 0.00 O+0 HETATM 67 O UNK 0 13.089 -11.919 0.000 0.00 0.00 O+0 HETATM 68 O UNK 0 3.941 -4.004 0.000 0.00 0.00 O+0 HETATM 69 O UNK 0 14.173 -9.481 0.000 0.00 0.00 O+0 HETATM 70 O UNK 0 16.178 -3.075 0.000 0.00 0.00 O+0 HETATM 71 O UNK 0 5.272 1.387 0.000 0.00 0.00 O+0 HETATM 72 O UNK 0 15.094 -5.512 0.000 0.00 0.00 O+0 HETATM 73 O UNK 0 6.609 -4.003 0.000 0.00 0.00 O+0 HETATM 74 O UNK 0 6.607 -0.923 0.000 0.00 0.00 O+0 CONECT 1 23 CONECT 2 47 CONECT 3 47 CONECT 4 48 CONECT 5 48 CONECT 6 49 CONECT 7 50 CONECT 8 51 CONECT 9 14 15 CONECT 10 11 24 CONECT 11 10 30 CONECT 12 17 29 CONECT 13 16 31 CONECT 14 9 47 CONECT 15 9 51 CONECT 16 13 49 CONECT 17 12 50 CONECT 18 25 52 CONECT 19 26 67 CONECT 20 27 68 CONECT 21 28 69 CONECT 22 52 70 CONECT 23 1 33 71 CONECT 24 10 32 52 CONECT 25 18 32 53 CONECT 26 19 34 54 CONECT 27 20 35 55 CONECT 28 21 36 72 CONECT 29 12 48 49 CONECT 30 11 49 50 CONECT 31 13 48 73 CONECT 32 24 25 51 CONECT 33 23 37 56 CONECT 34 26 39 57 CONECT 35 27 42 58 CONECT 36 28 38 59 CONECT 37 33 41 60 CONECT 38 36 40 61 CONECT 39 34 43 62 CONECT 40 38 44 63 CONECT 41 37 45 64 CONECT 42 35 46 74 CONECT 43 39 67 69 CONECT 44 40 70 72 CONECT 45 41 71 74 CONECT 46 42 68 73 CONECT 47 2 3 14 65 CONECT 48 4 5 29 31 CONECT 49 6 16 29 30 CONECT 50 7 17 30 52 CONECT 51 8 15 32 66 CONECT 52 18 22 24 50 CONECT 53 25 CONECT 54 26 CONECT 55 27 CONECT 56 33 CONECT 57 34 CONECT 58 35 CONECT 59 36 CONECT 60 37 CONECT 61 38 CONECT 62 39 CONECT 63 40 CONECT 64 41 CONECT 65 47 CONECT 66 51 CONECT 67 19 43 CONECT 68 20 46 CONECT 69 21 43 CONECT 70 22 44 CONECT 71 23 45 CONECT 72 28 44 CONECT 73 31 46 CONECT 74 42 45 MASTER 0 0 0 0 0 0 0 0 74 0 162 0 END SMILES for NP0335957 (Hoduloside IX)CC1OC(OC2C(O)C(O)COC2OC2CCC3(C)C(CCC4(C)C3CCC3C(C(=O)CC43COC3OC(COC4OCC(O)C(O)C4O)C(O)C(O)C3O)C(C)(O)C\C=C\C(C)(C)O)C2(C)C)C(O)C(O)C1O INCHI for NP0335957 (Hoduloside IX)InChI=1/C52H86O22/c1-23-33(56)37(60)41(64)45(71-23)74-42-35(58)27(55)20-68-46(42)73-31-13-16-49(6)29(48(31,4)5)12-17-50(7)30(49)11-10-24-32(51(8,66)15-9-14-47(2,3)65)25(53)18-52(24,50)22-70-44-40(63)38(61)36(59)28(72-44)21-69-43-39(62)34(57)26(54)19-67-43/h9,14,23-24,26-46,54-66H,10-13,15-22H2,1-8H3/b14-9+ 3D Structure for NP0335957 (Hoduloside IX) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C52H86O22 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1063.2380 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1062.56107 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 7-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-1-[(4E)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-3b,6,6,9a-tetramethyl-3a-{[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]methyl}-hexadecahydro-1H-cyclopenta[a]phenanthren-2-one | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 7-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-1-[(4E)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-3b,6,6,9a-tetramethyl-3a-{[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]methyl}-dodecahydrocyclopenta[a]phenanthren-2-one | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC1OC(OC2C(O)C(O)COC2OC2CCC3(C)C(CCC4(C)C3CCC3C(C(=O)CC43COC3OC(COC4OCC(O)C(O)C4O)C(O)C(O)C3O)C(C)(O)C\C=C\C(C)(C)O)C2(C)C)C(O)C(O)C1O | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1/C52H86O22/c1-23-33(56)37(60)41(64)45(71-23)74-42-35(58)27(55)20-68-46(42)73-31-13-16-49(6)29(48(31,4)5)12-17-50(7)30(49)11-10-24-32(51(8,66)15-9-14-47(2,3)65)25(53)18-52(24,50)22-70-44-40(63)38(61)36(59)28(72-44)21-69-43-39(62)34(57)26(54)19-67-43/h9,14,23-24,26-46,54-66H,10-13,15-22H2,1-8H3/b14-9+ | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | APVZJAWOWWMSMG-NTEUORMPNA-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 triterpenoids. These are terpene molecules containing six isoprene units. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Prenol lipids | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Triterpenoids | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Triterpenoids | |||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | |||||||||||||||||||||||||||||||||||||||||||||||||||
