Showing NP-Card for Capsianoside VIII (NP0085553)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-29 06:02:35 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-29 06:02:35 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0085553 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Capsianoside VIII | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Capsianoside VIII belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. Capsianoside VIII is found in Capsicum annuum . Based on a literature review very few articles have been published on Capsianoside VIII. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0085553 (Capsianoside VIII)Mrv1652304292208022D 75 79 0 0 1 0 999 V2000 -6.4302 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -9.4875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7158 -9.9000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0013 -9.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -10.7250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0013 -11.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -11.1375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4302 -11.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -12.3750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0013 -11.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -12.3750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5724 -11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -13.2000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5724 -13.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -13.6125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0013 -14.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -13.2000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4302 -13.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -10.7250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.8592 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 -11.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 -12.3750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.5737 -13.2000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.8592 -13.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 -13.6125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.2881 -14.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0026 -13.2000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.7171 -13.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0026 -12.3750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.7171 -11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 -11.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -9.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0026 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12 11 1 6 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 1 0 0 0 14 16 1 0 0 0 0 16 17 1 6 0 0 0 16 18 1 0 0 0 0 18 19 1 1 0 0 0 18 20 1 0 0 0 0 12 20 1 0 0 0 0 20 21 1 1 0 0 0 10 22 1 0 0 0 0 22 23 1 1 0 0 0 23 24 1 0 0 0 0 25 24 1 1 0 0 0 25 26 1 0 0 0 0 26 27 1 6 0 0 0 26 28 1 0 0 0 0 28 29 1 6 0 0 0 28 30 1 0 0 0 0 30 31 1 1 0 0 0 30 32 1 0 0 0 0 32 33 1 6 0 0 0 32 34 1 0 0 0 0 25 34 1 0 0 0 0 22 35 1 0 0 0 0 5 35 1 0 0 0 0 2 36 2 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 39 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 44 46 2 0 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 2 0 0 0 0 49 52 1 1 0 0 0 49 53 1 6 0 0 0 54 53 1 6 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 6 0 0 0 57 58 1 0 0 0 0 56 59 1 0 0 0 0 59 60 1 1 0 0 0 59 61 1 0 0 0 0 61 62 1 6 0 0 0 61 63 1 0 0 0 0 54 63 1 0 0 0 0 63 64 1 1 0 0 0 65 64 1 6 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 6 0 0 0 68 69 1 0 0 0 0 67 70 1 0 0 0 0 70 71 1 1 0 0 0 70 72 1 0 0 0 0 72 73 1 6 0 0 0 72 74 1 0 0 0 0 65 74 1 0 0 0 0 74 75 1 1 0 0 0 M END 3D MOL for NP0085553 (Capsianoside VIII)
RDKit 3D
159163 0 0 0 0 0 0 0 0999 V2000
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14 95 1 0
14 96 1 0
14 97 1 0
12 94 1 0
11 92 1 0
11 93 1 0
10 90 1 0
10 91 1 0
9 87 1 0
9 88 1 0
9 89 1 0
7 86 1 0
6 84 1 0
6 85 1 0
5 82 1 0
5 83 1 0
4 79 1 0
4 80 1 0
4 81 1 0
54139 1 6
56140 1 6
57141 1 0
57142 1 0
58143 1 0
59144 1 6
60145 1 0
61146 1 6
62147 1 0
63148 1 1
65149 1 1
67150 1 1
68151 1 0
68152 1 0
69153 1 0
70154 1 6
71155 1 0
72156 1 1
73157 1 0
74158 1 6
75159 1 0
2 78 1 0
1 76 1 0
1 77 1 0
51137 1 6
52138 1 0
49135 1 6
50136 1 0
37123 1 6
39124 1 1
41125 1 1
42126 1 0
42127 1 0
42128 1 0
43129 1 6
44130 1 0
45131 1 1
46132 1 0
47133 1 6
48134 1 0
35121 1 1
36122 1 0
33119 1 1
34120 1 0
31117 1 6
32118 1 0
M END
3D SDF for NP0085553 (Capsianoside VIII)
Mrv1652304292208022D
75 79 0 0 1 0 999 V2000
-6.4302 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 -8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 -9.4875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7158 -9.9000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0013 -9.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 -10.7250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0013 -11.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 -11.1375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4302 -11.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 -12.3750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0013 -11.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -12.3750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5724 -11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -13.2000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5724 -13.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 -13.6125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0013 -14.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 -13.2000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4302 -13.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 -10.7250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.8592 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8592 -11.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5737 -12.3750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.5737 -13.2000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.8592 -13.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2881 -13.6125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.2881 -14.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.0026 -13.2000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.7171 -13.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.0026 -12.3750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.7171 -11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2881 -11.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 -9.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8592 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5737 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2881 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0026 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0026 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7171 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4315 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1460 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.8605 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.8605 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.5749 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.2894 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.0039 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.7184 -7.4250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-16.1309 -6.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.7184 -5.9961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.3059 -8.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.4328 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-16.4328 -8.6625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-15.7184 -9.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-15.7184 -9.9000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-15.0039 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.0039 -11.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-16.4328 -10.3125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-16.4328 -11.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-17.1473 -9.9000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-17.8618 -10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-17.1473 -9.0750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-17.8618 -8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-18.5762 -9.0750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-18.5762 -9.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-19.2907 -10.3125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-19.2907 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-20.0052 -11.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-20.0052 -9.9000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-20.7197 -10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-20.0052 -9.0750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-20.7197 -8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-19.2907 -8.6625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-19.2907 -7.8375 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
3 4 1 0 0 0 0
5 4 1 1 0 0 0
5 6 1 0 0 0 0
6 7 1 6 0 0 0
6 8 1 0 0 0 0
8 9 1 1 0 0 0
8 10 1 0 0 0 0
10 11 1 6 0 0 0
12 11 1 6 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 1 0 0 0
14 16 1 0 0 0 0
16 17 1 6 0 0 0
16 18 1 0 0 0 0
18 19 1 1 0 0 0
18 20 1 0 0 0 0
12 20 1 0 0 0 0
20 21 1 1 0 0 0
10 22 1 0 0 0 0
22 23 1 1 0 0 0
23 24 1 0 0 0 0
25 24 1 1 0 0 0
25 26 1 0 0 0 0
26 27 1 6 0 0 0
26 28 1 0 0 0 0
28 29 1 6 0 0 0
28 30 1 0 0 0 0
30 31 1 1 0 0 0
30 32 1 0 0 0 0
32 33 1 6 0 0 0
32 34 1 0 0 0 0
25 34 1 0 0 0 0
22 35 1 0 0 0 0
5 35 1 0 0 0 0
2 36 2 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
39 41 2 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
44 46 2 0 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 2 0 0 0 0
49 52 1 1 0 0 0
49 53 1 6 0 0 0
54 53 1 6 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 6 0 0 0
57 58 1 0 0 0 0
56 59 1 0 0 0 0
59 60 1 1 0 0 0
59 61 1 0 0 0 0
61 62 1 6 0 0 0
61 63 1 0 0 0 0
54 63 1 0 0 0 0
63 64 1 1 0 0 0
65 64 1 6 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 6 0 0 0
68 69 1 0 0 0 0
67 70 1 0 0 0 0
70 71 1 1 0 0 0
70 72 1 0 0 0 0
72 73 1 6 0 0 0
72 74 1 0 0 0 0
65 74 1 0 0 0 0
74 75 1 1 0 0 0
M END
> <DATABASE_ID>
NP0085553
> <DATABASE_NAME>
NP-MRD
> <SMILES>
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC\C(C)=C/CC\C(C)=C\CC\C(C)=C\CC[C@](C)(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C)[C@H](O)[C@@H](O)[C@@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C50H84O25/c1-8-50(7,75-49-44(37(60)33(56)28(19-52)71-49)74-48-41(64)36(59)32(55)27(18-51)70-48)17-11-16-23(3)13-9-12-22(2)14-10-15-24(4)20-66-46-42(65)38(61)43(73-47-40(63)35(58)31(54)26(6)69-47)29(72-46)21-67-45-39(62)34(57)30(53)25(5)68-45/h8,12,15-16,25-49,51-65H,1,9-11,13-14,17-21H2,2-7H3/b22-12+,23-16+,24-15-/t25-,26-,27+,28+,29+,30-,31-,32+,33+,34+,35+,36-,37-,38+,39+,40+,41+,42+,43+,44+,45+,46+,47-,48-,49-,50+/m0/s1
> <INCHI_KEY>
DZLPJAVTYMEVKW-CGNMSBDBSA-N
> <FORMULA>
C50H84O25
> <MOLECULAR_WEIGHT>
1085.197
> <EXACT_MASS>
1084.530168205
> <JCHEM_ACCEPTOR_COUNT>
25
> <JCHEM_ATOM_COUNT>
159
> <JCHEM_AVERAGE_POLARIZABILITY>
113.17646648670882
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
15
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R,4R,5R,6S)-2-{[(2R,3S,4R,5R,6R)-6-{[(2Z,6E,10E,14S)-14-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-1-yl]oxy}-4,5-dihydroxy-2-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol
> <ALOGPS_LOGP>
-0.39
> <JCHEM_LOGP>
-2.0742084490000012
> <ALOGPS_LOGS>
-3.10
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.085290507411598
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.67582516534478
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6765054853651105
> <JCHEM_POLAR_SURFACE_AREA>
395.75000000000006
> <JCHEM_REFRACTIVITY>
258.5656000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
24
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.64e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,5R,6S)-2-{[(2R,3S,4R,5R,6R)-6-{[(2Z,6E,10E,14S)-14-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-1-yl]oxy}-4,5-dihydroxy-2-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0085553 (Capsianoside VIII)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 -12.003 -13.090 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -13.337 -13.860 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -13.337 -15.400 0.000 0.00 0.00 C+0 HETATM 4 O UNK 0 -12.003 -16.170 0.000 0.00 0.00 O+0 HETATM 5 C UNK 0 -12.003 -17.710 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -10.669 -18.480 0.000 0.00 0.00 C+0 HETATM 7 O UNK 0 -9.336 -17.710 0.000 0.00 0.00 O+0 HETATM 8 C UNK 0 -10.669 -20.020 0.000 0.00 0.00 C+0 HETATM 9 O UNK 0 -9.336 -20.790 0.000 0.00 0.00 O+0 HETATM 10 C UNK 0 -12.003 -20.790 0.000 0.00 0.00 C+0 HETATM 11 O UNK 0 -12.003 -22.330 0.000 0.00 0.00 O+0 HETATM 12 C UNK 0 -10.669 -23.100 0.000 0.00 0.00 C+0 HETATM 13 O UNK 0 -9.336 -22.330 0.000 0.00 0.00 O+0 HETATM 14 C UNK 0 -8.002 -23.100 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -6.668 -22.330 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -8.002 -24.640 0.000 0.00 0.00 C+0 HETATM 17 O UNK 0 -6.668 -25.410 0.000 0.00 0.00 O+0 HETATM 18 C UNK 0 -9.336 -25.410 0.000 0.00 0.00 C+0 HETATM 19 O UNK 0 -9.336 -26.950 0.000 0.00 0.00 O+0 HETATM 20 C UNK 0 -10.669 -24.640 0.000 0.00 0.00 C+0 HETATM 21 O UNK 0 -12.003 -25.410 0.000 0.00 0.00 O+0 HETATM 22 C UNK 0 -13.337 -20.020 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -14.670 -20.790 0.000 0.00 0.00 C+0 HETATM 24 O UNK 0 -14.670 -22.330 0.000 0.00 0.00 O+0 HETATM 25 C UNK 0 -16.004 -23.100 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -16.004 -24.640 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 -14.670 -25.410 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 -17.338 -25.410 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 -17.338 -26.950 0.000 0.00 0.00 O+0 HETATM 30 C UNK 0 -18.672 -24.640 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 -20.005 -25.410 0.000 0.00 0.00 O+0 HETATM 32 C UNK 0 -18.672 -23.100 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 -20.005 -22.330 0.000 0.00 0.00 C+0 HETATM 34 O UNK 0 -17.338 -22.330 0.000 0.00 0.00 O+0 HETATM 35 O UNK 0 -13.337 -18.480 0.000 0.00 0.00 O+0 HETATM 36 C UNK 0 -14.670 -13.090 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -16.004 -13.860 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -17.338 -13.090 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 -18.672 -13.860 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 -18.672 -15.400 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 -20.005 -13.090 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 -21.339 -13.860 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 -22.673 -13.090 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 -24.006 -13.860 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 -24.006 -15.400 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 -25.340 -13.090 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 -26.674 -13.860 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 -28.007 -13.090 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 -29.341 -13.860 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 -30.111 -12.526 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 -29.341 -11.193 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 -28.571 -15.194 0.000 0.00 0.00 C+0 HETATM 53 O UNK 0 -30.675 -14.630 0.000 0.00 0.00 O+0 HETATM 54 C UNK 0 -30.675 -16.170 0.000 0.00 0.00 C+0 HETATM 55 O UNK 0 -29.341 -16.940 0.000 0.00 0.00 O+0 HETATM 56 C UNK 0 -29.341 -18.480 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 -28.007 -19.250 0.000 0.00 0.00 C+0 HETATM 58 O UNK 0 -28.007 -20.790 0.000 0.00 0.00 O+0 HETATM 59 C UNK 0 -30.675 -19.250 0.000 0.00 0.00 C+0 HETATM 60 O UNK 0 -30.675 -20.790 0.000 0.00 0.00 O+0 HETATM 61 C UNK 0 -32.008 -18.480 0.000 0.00 0.00 C+0 HETATM 62 O UNK 0 -33.342 -19.250 0.000 0.00 0.00 O+0 HETATM 63 C UNK 0 -32.008 -16.940 0.000 0.00 0.00 C+0 HETATM 64 O UNK 0 -33.342 -16.170 0.000 0.00 0.00 O+0 HETATM 65 C UNK 0 -34.676 -16.940 0.000 0.00 0.00 C+0 HETATM 66 O UNK 0 -34.676 -18.480 0.000 0.00 0.00 O+0 HETATM 67 C UNK 0 -36.009 -19.250 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 -36.009 -20.790 0.000 0.00 0.00 C+0 HETATM 69 O UNK 0 -37.343 -21.560 0.000 0.00 0.00 O+0 HETATM 70 C UNK 0 -37.343 -18.480 0.000 0.00 0.00 C+0 HETATM 71 O UNK 0 -38.677 -19.250 0.000 0.00 0.00 O+0 HETATM 72 C UNK 0 -37.343 -16.940 0.000 0.00 0.00 C+0 HETATM 73 O UNK 0 -38.677 -16.170 0.000 0.00 0.00 O+0 HETATM 74 C UNK 0 -36.009 -16.170 0.000 0.00 0.00 C+0 HETATM 75 O UNK 0 -36.009 -14.630 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 36 CONECT 3 2 4 CONECT 4 3 5 CONECT 5 4 6 35 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 10 CONECT 9 8 CONECT 10 8 11 22 CONECT 11 10 12 CONECT 12 11 13 20 CONECT 13 12 14 CONECT 14 13 15 16 CONECT 15 14 CONECT 16 14 17 18 CONECT 17 16 CONECT 18 16 19 20 CONECT 19 18 CONECT 20 18 12 21 CONECT 21 20 CONECT 22 10 23 35 CONECT 23 22 24 CONECT 24 23 25 CONECT 25 24 26 34 CONECT 26 25 27 28 CONECT 27 26 CONECT 28 26 29 30 CONECT 29 28 CONECT 30 28 31 32 CONECT 31 30 CONECT 32 30 33 34 CONECT 33 32 CONECT 34 32 25 CONECT 35 22 5 CONECT 36 2 37 CONECT 37 36 38 CONECT 38 37 39 CONECT 39 38 40 41 CONECT 40 39 CONECT 41 39 42 CONECT 42 41 43 CONECT 43 42 44 CONECT 44 43 45 46 CONECT 45 44 CONECT 46 44 47 CONECT 47 46 48 CONECT 48 47 49 CONECT 49 48 50 52 53 CONECT 50 49 51 CONECT 51 50 CONECT 52 49 CONECT 53 49 54 CONECT 54 53 55 63 CONECT 55 54 56 CONECT 56 55 57 59 CONECT 57 56 58 CONECT 58 57 CONECT 59 56 60 61 CONECT 60 59 CONECT 61 59 62 63 CONECT 62 61 CONECT 63 61 54 64 CONECT 64 63 65 CONECT 65 64 66 74 CONECT 66 65 67 CONECT 67 66 68 70 CONECT 68 67 69 CONECT 69 68 CONECT 70 67 71 72 CONECT 71 70 CONECT 72 70 73 74 CONECT 73 72 CONECT 74 72 65 75 CONECT 75 74 MASTER 0 0 0 0 0 0 0 0 75 0 158 0 END SMILES for NP0085553 (Capsianoside VIII)C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC\C(C)=C/CC\C(C)=C\CC\C(C)=C\CC[C@](C)(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C)[C@H](O)[C@@H](O)[C@@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O INCHI for NP0085553 (Capsianoside VIII)InChI=1S/C50H84O25/c1-8-50(7,75-49-44(37(60)33(56)28(19-52)71-49)74-48-41(64)36(59)32(55)27(18-51)70-48)17-11-16-23(3)13-9-12-22(2)14-10-15-24(4)20-66-46-42(65)38(61)43(73-47-40(63)35(58)31(54)26(6)69-47)29(72-46)21-67-45-39(62)34(57)30(53)25(5)68-45/h8,12,15-16,25-49,51-65H,1,9-11,13-14,17-21H2,2-7H3/b22-12+,23-16+,24-15-/t25-,26-,27+,28+,29+,30-,31-,32+,33+,34+,35+,36-,37-,38+,39+,40+,41+,42+,43+,44+,45+,46+,47-,48-,49-,50+/m0/s1 3D Structure for NP0085553 (Capsianoside VIII) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C50H84O25 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1085.1970 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1084.53017 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3R,4R,5R,6S)-2-{[(2R,3S,4R,5R,6R)-6-{[(2Z,6E,10E,14S)-14-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-1-yl]oxy}-4,5-dihydroxy-2-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3R,4R,5R,6S)-2-{[(2R,3S,4R,5R,6R)-6-{[(2Z,6E,10E,14S)-14-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-1-yl]oxy}-4,5-dihydroxy-2-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC\C(C)=C/CC\C(C)=C\CC\C(C)=C\CC[C@](C)(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C)[C@H](O)[C@@H](O)[C@@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C50H84O25/c1-8-50(7,75-49-44(37(60)33(56)28(19-52)71-49)74-48-41(64)36(59)32(55)27(18-51)70-48)17-11-16-23(3)13-9-12-22(2)14-10-15-24(4)20-66-46-42(65)38(61)43(73-47-40(63)35(58)31(54)26(6)69-47)29(72-46)21-67-45-39(62)34(57)30(53)25(5)68-45/h8,12,15-16,25-49,51-65H,1,9-11,13-14,17-21H2,2-7H3/b22-12+,23-16+,24-15-/t25-,26-,27+,28+,29+,30-,31-,32+,33+,34+,35+,36-,37-,38+,39+,40+,41+,42+,43+,44+,45+,46+,47-,48-,49-,50+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | DZLPJAVTYMEVKW-CGNMSBDBSA-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 diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Prenol lipids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Terpene glycosides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Diterpene glycosides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
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| Molecular Framework | Aliphatic heteromonocyclic 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 | C00055451 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 17244469 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 16085808 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
