Showing NP-Card for candidoside (NP0284830)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-09-09 12:43:27 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-09-09 12:43:27 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0284830 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | candidoside | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Candidoside belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. candidoside is found in Lysimachia candida, Lysimachia capillipes and Lysimachia clethroides. Based on a literature review very few articles have been published on candidoside. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0284830 (candidoside)
Mrv1652309092214432D
73 81 0 0 1 0 999 V2000
-0.4733 -3.5409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3020 -3.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4452 -3.0106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1105 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3020 -5.2520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1270 -5.2520 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7145 -5.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1105 -5.9664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5395 -4.5375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1270 -3.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3645 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7770 -3.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6020 -3.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0145 -4.5375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8395 -4.5375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4270 -3.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2520 -3.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0770 -3.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4895 -4.5375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3145 -4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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7.7270 -2.3941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.3145 -0.2507 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4895 -0.2507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0770 -0.9651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7270 0.4638 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3145 1.1783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5520 0.4638 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9645 1.1783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9645 -0.2507 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7895 -0.2507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2020 -0.9651 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.7895 -1.6796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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7.3145 -5.9664 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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1.5395 -5.9664 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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5 6 1 0 0 0 0
6 7 1 6 0 0 0
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6 9 1 0 0 0 0
9 10 1 1 0 0 0
2 10 1 0 0 0 0
9 11 1 0 0 0 0
11 12 2 0 0 0 0
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11 69 1 0 0 0 0
69 70 1 1 0 0 0
69 71 1 0 0 0 0
71 72 1 0 0 0 0
6 72 1 0 0 0 0
72 73 1 1 0 0 0
M END
3D MOL for NP0284830 (candidoside)
RDKit 3D
159167 0 0 0 0 0 0 0 0999 V2000
10.7246 2.4809 0.1635 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2426 1.0207 0.2734 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7298 0.3934 1.5260 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7468 0.3574 -0.9954 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3686 -1.0959 -1.0648 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9487 -1.3862 -0.8015 C 0 0 1 0 0 0 0 0 0 0 0 0
8.9356 -2.7287 -0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6334 -2.6421 1.1610 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2578 -0.3904 0.1217 C 0 0 1 0 0 0 0 0 0 0 0 0
8.7154 0.9972 0.1166 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7936 -0.6468 0.0487 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1780 -0.9992 1.1442 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7558 -1.4190 1.2283 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0175 -0.6275 0.2385 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5141 -0.8100 0.3334 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0293 -2.1941 0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1627 -0.3660 1.7707 C 0 0 0 0 0 0 0 0 0 0 0 0
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61 63 1 0
61 64 1 0
64 65 1 0
65 66 1 0
66 67 1 0
67 68 1 6
11 9 1 0
9 10 1 0
10 2 1 0
9 6 1 0
67 69 1 0
67 14 1 0
64 15 1 0
48 21 1 0
59 50 1 0
35 26 1 0
44 37 1 0
1 74 1 0
1 75 1 0
1 76 1 0
3 77 1 0
3 78 1 0
3 79 1 0
4 80 1 0
4 81 1 0
5 82 1 0
5 83 1 0
7 84 1 0
7 85 1 0
8 86 1 0
72158 1 6
73159 1 0
71156 1 0
71157 1 0
70153 1 0
70154 1 0
70155 1 0
12 90 1 0
13 91 1 0
13 92 1 0
14 93 1 1
16 94 1 0
16 95 1 0
16 96 1 0
17 97 1 0
17 98 1 0
18 99 1 0
18100 1 0
19101 1 1
21102 1 1
23103 1 0
23104 1 0
24105 1 1
26106 1 1
28107 1 1
29108 1 0
29109 1 0
30110 1 0
31111 1 6
32112 1 0
33113 1 1
34114 1 0
35115 1 6
37116 1 6
39117 1 0
39118 1 0
40119 1 1
41120 1 0
42121 1 6
43122 1 0
44123 1 1
45124 1 0
46125 1 1
47126 1 0
48127 1 6
50128 1 6
52129 1 6
53130 1 0
53131 1 0
54132 1 0
55133 1 1
56134 1 0
57135 1 6
58136 1 0
59137 1 1
60138 1 0
62139 1 0
62140 1 0
62141 1 0
63142 1 0
63143 1 0
63144 1 0
64145 1 1
65146 1 0
65147 1 0
66148 1 0
66149 1 0
68150 1 0
68151 1 0
68152 1 0
9 87 1 1
10 88 1 0
10 89 1 0
M END
3D SDF for NP0284830 (candidoside)
Mrv1652309092214432D
73 81 0 0 1 0 999 V2000
-0.4733 -3.5409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3020 -3.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4452 -3.0106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1105 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3020 -5.2520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1270 -5.2520 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7145 -5.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1105 -5.9664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5395 -4.5375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1270 -3.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3645 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7770 -3.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6020 -3.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0145 -4.5375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8395 -4.5375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4270 -3.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2520 -3.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0770 -3.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4895 -4.5375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3145 -4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7270 -3.8230 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3145 -3.1086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7270 -2.3941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5520 -2.3941 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9645 -1.6796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5520 -0.9651 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7270 -0.9651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3145 -0.2507 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4895 -0.2507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0770 -0.9651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7270 0.4638 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3145 1.1783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5520 0.4638 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9645 1.1783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9645 -0.2507 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7895 -0.2507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2020 -0.9651 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.7895 -1.6796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2020 -2.3941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0270 -2.3941 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.4395 -3.1086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4395 -1.6796 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.2645 -1.6796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0270 -0.9651 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.4395 -0.2507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9645 -3.1086 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.7895 -3.1086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5520 -3.8230 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.9645 -4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5520 -5.2520 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7270 -5.2520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3145 -5.9664 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4895 -5.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0770 -6.6809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7270 -6.6809 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3145 -7.3954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5520 -6.6809 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9645 -7.3954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9645 -5.9664 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7895 -5.9664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0770 -5.2520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8522 -5.5341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9337 -6.0644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2520 -5.2520 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8395 -5.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0145 -5.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6020 -5.2520 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1895 -5.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7770 -5.2520 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6907 -6.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3645 -5.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5395 -5.9664 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1270 -6.6809 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 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 6 0 0 0
7 8 1 0 0 0 0
6 9 1 0 0 0 0
9 10 1 1 0 0 0
2 10 1 0 0 0 0
9 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
14 13 1 6 0 0 0
14 15 1 0 0 0 0
15 16 1 6 0 0 0
15 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 6 0 0 0
21 20 1 6 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 6 0 0 0
26 25 1 6 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 6 0 0 0
29 30 1 0 0 0 0
28 31 1 0 0 0 0
31 32 1 1 0 0 0
31 33 1 0 0 0 0
33 34 1 6 0 0 0
33 35 1 0 0 0 0
26 35 1 0 0 0 0
35 36 1 1 0 0 0
37 36 1 1 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 6 0 0 0
40 42 1 0 0 0 0
42 43 1 1 0 0 0
42 44 1 0 0 0 0
37 44 1 0 0 0 0
44 45 1 6 0 0 0
24 46 1 0 0 0 0
46 47 1 6 0 0 0
46 48 1 0 0 0 0
21 48 1 0 0 0 0
48 49 1 1 0 0 0
50 49 1 1 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 1 0 0 0
53 54 1 0 0 0 0
52 55 1 0 0 0 0
55 56 1 6 0 0 0
55 57 1 0 0 0 0
57 58 1 1 0 0 0
57 59 1 0 0 0 0
50 59 1 0 0 0 0
59 60 1 6 0 0 0
19 61 1 0 0 0 0
61 62 1 0 0 0 0
61 63 1 0 0 0 0
61 64 1 0 0 0 0
15 64 1 0 0 0 0
64 65 1 6 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
14 67 1 0 0 0 0
67 68 1 6 0 0 0
67 69 1 0 0 0 0
11 69 1 0 0 0 0
69 70 1 1 0 0 0
69 71 1 0 0 0 0
71 72 1 0 0 0 0
6 72 1 0 0 0 0
72 73 1 1 0 0 0
M END
> <DATABASE_ID>
NP0284830
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC1(C)CC[C@]2(CO)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1
> <INCHI_IDENTIFIER>
InChI=1S/C52H86O21/c1-47(2)14-15-52(22-55)24(16-47)23-8-9-30-49(5)12-11-32(48(3,4)29(49)10-13-50(30,6)51(23,7)17-31(52)57)71-45-41(73-44-40(65)37(62)34(59)26(18-53)68-44)36(61)28(21-67-45)70-46-42(38(63)35(60)27(19-54)69-46)72-43-39(64)33(58)25(56)20-66-43/h8,24-46,53-65H,9-22H2,1-7H3/t24-,25+,26+,27+,28-,29-,30+,31+,32-,33-,34+,35+,36-,37-,38-,39+,40+,41+,42+,43-,44-,45-,46-,49-,50+,51+,52+/m0/s1
> <INCHI_KEY>
ZBXWAYPGKZDHIB-UPJKVGRYSA-N
> <FORMULA>
C52H86O21
> <MOLECULAR_WEIGHT>
1047.239
> <EXACT_MASS>
1046.566159789
> <JCHEM_ACCEPTOR_COUNT>
21
> <JCHEM_ATOM_COUNT>
159
> <JCHEM_AVERAGE_POLARIZABILITY>
111.94096549232684
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5S)-2-{[(3S,4aR,6aR,6bS,8R,8aS,12aS,14aR,14bR)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-5-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxyoxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
> <JCHEM_LOGP>
-0.9311140880000013
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.2952899554833
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.842704587822123
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483775957536375
> <JCHEM_POLAR_SURFACE_AREA>
336.83
> <JCHEM_REFRACTIVITY>
252.92570000000012
> <JCHEM_ROTATABLE_BOND_COUNT>
11
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5S)-2-{[(3S,4aR,6aR,6bS,8R,8aS,12aS,14aR,14bR)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-5-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxyoxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0284830 (candidoside)HEADER PROTEIN 09-SEP-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 09-SEP-22 0 HETATM 1 C UNK 0 -0.883 -6.610 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 0.564 -7.136 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 0.831 -5.620 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -0.206 -8.470 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 0.564 -9.804 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 2.104 -9.804 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 1.334 -11.137 0.000 0.00 0.00 C+0 HETATM 8 O UNK 0 -0.206 -11.137 0.000 0.00 0.00 O+0 HETATM 9 C UNK 0 2.874 -8.470 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 2.104 -7.136 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 4.414 -8.470 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 5.184 -7.136 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 6.724 -7.136 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 7.494 -8.470 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 9.034 -8.470 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 8.264 -7.136 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 9.804 -7.136 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 11.344 -7.136 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 12.114 -8.470 0.000 0.00 0.00 C+0 HETATM 20 O UNK 0 13.654 -8.470 0.000 0.00 0.00 O+0 HETATM 21 C UNK 0 14.424 -7.136 0.000 0.00 0.00 C+0 HETATM 22 O UNK 0 13.654 -5.803 0.000 0.00 0.00 O+0 HETATM 23 C UNK 0 14.424 -4.469 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 15.964 -4.469 0.000 0.00 0.00 C+0 HETATM 25 O UNK 0 16.734 -3.135 0.000 0.00 0.00 O+0 HETATM 26 C UNK 0 15.964 -1.802 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 14.424 -1.802 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 13.654 -0.468 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 12.114 -0.468 0.000 0.00 0.00 C+0 HETATM 30 O UNK 0 11.344 -1.802 0.000 0.00 0.00 O+0 HETATM 31 C UNK 0 14.424 0.866 0.000 0.00 0.00 C+0 HETATM 32 O UNK 0 13.654 2.199 0.000 0.00 0.00 O+0 HETATM 33 C UNK 0 15.964 0.866 0.000 0.00 0.00 C+0 HETATM 34 O UNK 0 16.734 2.199 0.000 0.00 0.00 O+0 HETATM 35 C UNK 0 16.734 -0.468 0.000 0.00 0.00 C+0 HETATM 36 O UNK 0 18.274 -0.468 0.000 0.00 0.00 O+0 HETATM 37 C UNK 0 19.044 -1.802 0.000 0.00 0.00 C+0 HETATM 38 O UNK 0 18.274 -3.135 0.000 0.00 0.00 O+0 HETATM 39 C UNK 0 19.044 -4.469 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 20.584 -4.469 0.000 0.00 0.00 C+0 HETATM 41 O UNK 0 21.354 -5.803 0.000 0.00 0.00 O+0 HETATM 42 C UNK 0 21.354 -3.135 0.000 0.00 0.00 C+0 HETATM 43 O UNK 0 22.894 -3.135 0.000 0.00 0.00 O+0 HETATM 44 C UNK 0 20.584 -1.802 0.000 0.00 0.00 C+0 HETATM 45 O UNK 0 21.354 -0.468 0.000 0.00 0.00 O+0 HETATM 46 C UNK 0 16.734 -5.803 0.000 0.00 0.00 C+0 HETATM 47 O UNK 0 18.274 -5.803 0.000 0.00 0.00 O+0 HETATM 48 C UNK 0 15.964 -7.136 0.000 0.00 0.00 C+0 HETATM 49 O UNK 0 16.734 -8.470 0.000 0.00 0.00 O+0 HETATM 50 C UNK 0 15.964 -9.804 0.000 0.00 0.00 C+0 HETATM 51 O UNK 0 14.424 -9.804 0.000 0.00 0.00 O+0 HETATM 52 C UNK 0 13.654 -11.137 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 12.114 -11.137 0.000 0.00 0.00 C+0 HETATM 54 O UNK 0 11.344 -12.471 0.000 0.00 0.00 O+0 HETATM 55 C UNK 0 14.424 -12.471 0.000 0.00 0.00 C+0 HETATM 56 O UNK 0 13.654 -13.805 0.000 0.00 0.00 O+0 HETATM 57 C UNK 0 15.964 -12.471 0.000 0.00 0.00 C+0 HETATM 58 O UNK 0 16.734 -13.805 0.000 0.00 0.00 O+0 HETATM 59 C UNK 0 16.734 -11.137 0.000 0.00 0.00 C+0 HETATM 60 O UNK 0 18.274 -11.137 0.000 0.00 0.00 O+0 HETATM 61 C UNK 0 11.344 -9.804 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 12.791 -10.330 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 11.076 -11.320 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 9.804 -9.804 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 9.034 -11.137 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 7.494 -11.137 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 6.724 -9.804 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 5.954 -11.137 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 5.184 -9.804 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 5.023 -11.335 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 4.414 -11.137 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 2.874 -11.137 0.000 0.00 0.00 C+0 HETATM 73 O UNK 0 2.104 -12.471 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 4 10 CONECT 3 2 CONECT 4 2 5 CONECT 5 4 6 CONECT 6 5 7 9 72 CONECT 7 6 8 CONECT 8 7 CONECT 9 6 10 11 CONECT 10 9 2 CONECT 11 9 12 69 CONECT 12 11 13 CONECT 13 12 14 CONECT 14 13 15 67 CONECT 15 14 16 17 64 CONECT 16 15 CONECT 17 15 18 CONECT 18 17 19 CONECT 19 18 20 61 CONECT 20 19 21 CONECT 21 20 22 48 CONECT 22 21 23 CONECT 23 22 24 CONECT 24 23 25 46 CONECT 25 24 26 CONECT 26 25 27 35 CONECT 27 26 28 CONECT 28 27 29 31 CONECT 29 28 30 CONECT 30 29 CONECT 31 28 32 33 CONECT 32 31 CONECT 33 31 34 35 CONECT 34 33 CONECT 35 33 26 36 CONECT 36 35 37 CONECT 37 36 38 44 CONECT 38 37 39 CONECT 39 38 40 CONECT 40 39 41 42 CONECT 41 40 CONECT 42 40 43 44 CONECT 43 42 CONECT 44 42 37 45 CONECT 45 44 CONECT 46 24 47 48 CONECT 47 46 CONECT 48 46 21 49 CONECT 49 48 50 CONECT 50 49 51 59 CONECT 51 50 52 CONECT 52 51 53 55 CONECT 53 52 54 CONECT 54 53 CONECT 55 52 56 57 CONECT 56 55 CONECT 57 55 58 59 CONECT 58 57 CONECT 59 57 50 60 CONECT 60 59 CONECT 61 19 62 63 64 CONECT 62 61 CONECT 63 61 CONECT 64 61 15 65 CONECT 65 64 66 CONECT 66 65 67 CONECT 67 66 14 68 69 CONECT 68 67 CONECT 69 67 11 70 71 CONECT 70 69 CONECT 71 69 72 CONECT 72 71 6 73 CONECT 73 72 MASTER 0 0 0 0 0 0 0 0 73 0 162 0 END SMILES for NP0284830 (candidoside)CC1(C)CC[C@]2(CO)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1 INCHI for NP0284830 (candidoside)InChI=1S/C52H86O21/c1-47(2)14-15-52(22-55)24(16-47)23-8-9-30-49(5)12-11-32(48(3,4)29(49)10-13-50(30,6)51(23,7)17-31(52)57)71-45-41(73-44-40(65)37(62)34(59)26(18-53)68-44)36(61)28(21-67-45)70-46-42(38(63)35(60)27(19-54)69-46)72-43-39(64)33(58)25(56)20-66-43/h8,24-46,53-65H,9-22H2,1-7H3/t24-,25+,26+,27+,28-,29-,30+,31+,32-,33-,34+,35+,36-,37-,38-,39+,40+,41+,42+,43-,44-,45-,46-,49-,50+,51+,52+/m0/s1 3D Structure for NP0284830 (candidoside) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C52H86O21 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1047.2390 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1046.56616 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5S)-2-{[(3S,4aR,6aR,6bS,8R,8aS,12aS,14aR,14bR)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-5-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxyoxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5S)-2-{[(3S,4aR,6aR,6bS,8R,8aS,12aS,14aR,14bR)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-5-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxyoxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC1(C)CC[C@]2(CO)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C52H86O21/c1-47(2)14-15-52(22-55)24(16-47)23-8-9-30-49(5)12-11-32(48(3,4)29(49)10-13-50(30,6)51(23,7)17-31(52)57)71-45-41(73-44-40(65)37(62)34(59)26(18-53)68-44)36(61)28(21-67-45)70-46-42(38(63)35(60)27(19-54)69-46)72-43-39(64)33(58)25(56)20-66-43/h8,24-46,53-65H,9-22H2,1-7H3/t24-,25+,26+,27+,28-,29-,30+,31+,32-,33-,34+,35+,36-,37-,38-,39+,40+,41+,42+,43-,44-,45-,46-,49-,50+,51+,52+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | ZBXWAYPGKZDHIB-UPJKVGRYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 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 |
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| 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 | 30786457 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 70698089 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | 69609 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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