Showing NP-Card for sibiricoside b (NP0306781)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-09-10 23:28:51 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-09-10 23:28:51 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0306781 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | sibiricoside b | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Sibiricoside B belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. sibiricoside b is found in Polygonatum sibiricum. Based on a literature review very few articles have been published on Sibiricoside B. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0306781 (sibiricoside b)
Mrv1652309112201282D
74 83 0 0 0 0 999 V2000
4.3030 -3.2858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1170 -3.1521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4082 -2.3802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2223 -2.2464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7452 -2.8845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1155 -2.1473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9311 -2.2716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6640 -1.8929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2507 -2.4728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5419 -1.7009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0743 -2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4446 -1.6877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2682 -1.6397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7215 -2.3290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5451 -2.2811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9984 -2.9704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8221 -2.9224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.2754 -3.6117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9051 -4.3489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3584 -5.0382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9881 -5.7755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1645 -5.8234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.1820 -4.9903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6353 -5.6796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.4589 -5.6316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8292 -4.8944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.6528 -4.8465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0231 -4.1092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8467 -4.0613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.1062 -5.5358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9298 -5.4878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.7359 -6.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1892 -6.9623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.0128 -6.9143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4661 -7.6036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.2897 -7.5557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6600 -6.8185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4836 -6.7705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.2067 -6.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5770 -5.3919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.3831 -6.1771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4215 -5.3530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.9123 -6.3209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5420 -7.0582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.9953 -7.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8189 -7.6995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.2722 -8.3888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0958 -8.3409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.5492 -9.0302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.9019 -9.1261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3553 -9.8153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.0783 -9.1740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7081 -9.9112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.6250 -8.4847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8014 -8.5326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.5523 -4.2531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3759 -4.2051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.0990 -3.5638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4693 -2.8265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.6282 -3.7076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8046 -3.7555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3512 -3.0662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9810 -3.8035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5276 -3.1142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1573 -3.8514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3337 -3.8994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8804 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4351 -3.9046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0648 -3.0857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3319 -3.4645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2076 -4.2801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4540 -3.6564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7541 -4.4249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6399 -3.7902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
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8 9 1 0 0 0 0
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18 58 1 0 0 0 0
58 59 1 0 0 0 0
16 60 1 0 0 0 0
60 61 1 0 0 0 0
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14 62 1 0 0 0 0
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67 68 1 0 0 0 0
67 69 1 0 0 0 0
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69 70 1 0 0 0 0
5 70 1 0 0 0 0
70 71 1 0 0 0 0
5 72 1 0 0 0 0
72 73 1 0 0 0 0
72 74 1 0 0 0 0
2 74 1 0 0 0 0
M END
3D MOL for NP0306781 (sibiricoside b)
RDKit 3D
154163 0 0 0 0 0 0 0 0999 V2000
11.6272 -0.0109 4.0228 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9815 -0.0211 2.5495 C 0 0 1 0 0 0 0 0 0 0 0 0
11.3195 -1.2105 1.9337 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2971 -1.1880 0.5393 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6220 -0.0384 0.1652 C 0 0 2 0 0 0 0 0 0 0 0 0
9.5213 0.0906 0.9981 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4655 0.5936 0.2730 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4578 -0.5086 0.1136 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9481 -0.4444 -1.2957 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1386 -1.6885 -1.9484 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4701 -0.2200 -1.2899 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7869 -0.6005 -2.5657 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3437 -0.3787 -2.4124 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8574 0.5220 -1.6162 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3704 0.6442 -1.5544 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0007 0.3482 -0.1107 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3733 0.2909 0.0836 O 0 0 0 0 0 0 0 0 0 0 0 0
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-5.7148 -1.6482 3.5794 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0368 -0.3988 4.0230 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3804 -0.3794 4.7654 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6364 0.9292 5.1872 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8790 0.7324 3.0763 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5483 1.1114 2.9766 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5186 0.5189 1.7115 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.6976 1.2343 1.6010 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5819 2.2225 0.6521 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.6019 3.4472 1.3766 O 0 0 0 0 0 0 0 0 0 0 0 0
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-9.9250 2.1080 0.1325 O 0 0 0 0 0 0 0 0 0 0 0 0
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5 70 1 0
72 5 1 0
67 69 1 0
58 18 1 0
67 9 1 0
43 25 1 0
54 45 1 0
64 11 1 0
41 34 1 0
62 14 1 0
71148 1 0
71149 1 0
71150 1 0
70147 1 6
69146 1 1
7 81 1 1
8 82 1 0
8 83 1 0
10 84 1 0
11 85 1 1
12 86 1 0
12 87 1 0
13 88 1 0
15 89 1 0
15 90 1 0
16 91 1 1
60131 1 0
60132 1 0
61133 1 0
61134 1 0
63135 1 0
63136 1 0
63137 1 0
64138 1 1
65139 1 0
65140 1 0
66141 1 0
66142 1 0
68143 1 0
68144 1 0
68145 1 0
18 92 1 1
20 93 1 6
21 94 1 0
21 95 1 0
22 96 1 0
23 97 1 6
25 98 1 6
27 99 1 1
28100 1 0
28101 1 0
29102 1 0
30103 1 1
31104 1 0
32105 1 6
34106 1 6
36107 1 0
36108 1 0
37109 1 6
38110 1 0
39111 1 6
40112 1 0
41113 1 6
42114 1 0
43115 1 1
45116 1 1
47117 1 1
48118 1 0
48119 1 0
49120 1 0
50121 1 1
51122 1 0
52123 1 6
53124 1 0
54125 1 6
55126 1 0
56127 1 6
57128 1 0
58129 1 1
59130 1 0
3 79 1 0
3 80 1 0
2 78 1 1
1 75 1 0
1 76 1 0
1 77 1 0
74153 1 0
74154 1 0
72151 1 6
73152 1 0
M END
3D SDF for NP0306781 (sibiricoside b)
Mrv1652309112201282D
74 83 0 0 0 0 999 V2000
4.3030 -3.2858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1170 -3.1521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4082 -2.3802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2223 -2.2464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7452 -2.8845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1155 -2.1473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9311 -2.2716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6640 -1.8929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2507 -2.4728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5419 -1.7009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0743 -2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4446 -1.6877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2682 -1.6397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7215 -2.3290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5451 -2.2811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9984 -2.9704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8221 -2.9224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.2754 -3.6117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9051 -4.3489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3584 -5.0382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9881 -5.7755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1645 -5.8234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.1820 -4.9903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6353 -5.6796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.4589 -5.6316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8292 -4.8944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.6528 -4.8465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0231 -4.1092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8467 -4.0613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.1062 -5.5358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9298 -5.4878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.7359 -6.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1892 -6.9623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.0128 -6.9143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4661 -7.6036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.2897 -7.5557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6600 -6.8185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4836 -6.7705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.2067 -6.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5770 -5.3919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.3831 -6.1771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4215 -5.3530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.9123 -6.3209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5420 -7.0582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.9953 -7.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8189 -7.6995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.2722 -8.3888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0958 -8.3409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.5492 -9.0302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.9019 -9.1261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3553 -9.8153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.0783 -9.1740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7081 -9.9112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.6250 -8.4847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8014 -8.5326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.5523 -4.2531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3759 -4.2051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.0990 -3.5638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4693 -2.8265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.6282 -3.7076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8046 -3.7555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3512 -3.0662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9810 -3.8035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5276 -3.1142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1573 -3.8514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3337 -3.8994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8804 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4351 -3.9046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0648 -3.0857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3319 -3.4645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2076 -4.2801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4540 -3.6564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7541 -4.4249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6399 -3.7902 0.0000 C 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
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 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
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
27 30 1 0 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
37 39 1 0 0 0 0
39 40 1 0 0 0 0
39 41 1 0 0 0 0
34 41 1 0 0 0 0
41 42 1 0 0 0 0
32 43 1 0 0 0 0
25 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 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
47 50 1 0 0 0 0
50 51 1 0 0 0 0
50 52 1 0 0 0 0
52 53 1 0 0 0 0
52 54 1 0 0 0 0
45 54 1 0 0 0 0
54 55 1 0 0 0 0
23 56 1 0 0 0 0
56 57 1 0 0 0 0
56 58 1 0 0 0 0
18 58 1 0 0 0 0
58 59 1 0 0 0 0
16 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
14 62 1 0 0 0 0
62 63 1 0 0 0 0
62 64 1 0 0 0 0
11 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
9 67 1 0 0 0 0
67 68 1 0 0 0 0
67 69 1 0 0 0 0
7 69 1 0 0 0 0
69 70 1 0 0 0 0
5 70 1 0 0 0 0
70 71 1 0 0 0 0
5 72 1 0 0 0 0
72 73 1 0 0 0 0
72 74 1 0 0 0 0
2 74 1 0 0 0 0
M END
> <DATABASE_ID>
NP0306781
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC1C2C(CC3(O)C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(CO)C(O)C(OC4OCC(O)C(O)C4O)C3OC3OC(CO)C(O)C(O)C3O)C(O)C2O)OC11OCC(C)CC1O
> <INCHI_IDENTIFIER>
InChI=1S/C50H80O24/c1-19-11-30(55)50(66-17-19)20(2)31-26(74-50)13-49(64)24-6-5-21-12-22(7-9-47(21,3)23(24)8-10-48(31,49)4)67-44-39(63)36(60)40(29(16-53)70-44)71-46-42(73-45-38(62)35(59)33(57)27(14-51)68-45)41(34(58)28(15-52)69-46)72-43-37(61)32(56)25(54)18-65-43/h5,19-20,22-46,51-64H,6-18H2,1-4H3
> <INCHI_KEY>
QURPLLAPNURGHG-UHFFFAOYSA-N
> <FORMULA>
C50H80O24
> <MOLECULAR_WEIGHT>
1065.166
> <EXACT_MASS>
1064.503953456
> <JCHEM_ACCEPTOR_COUNT>
24
> <JCHEM_ATOM_COUNT>
154
> <JCHEM_AVERAGE_POLARIZABILITY>
111.70901672356361
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
14
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-ene-2',3-dioloxy}oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
> <JCHEM_LOGP>
-3.526044368666665
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.193984408909687
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.755446059894867
> <JCHEM_PKA_STRONGEST_BASIC>
-3.648377595760352
> <JCHEM_POLAR_SURFACE_AREA>
375.52000000000004
> <JCHEM_REFRACTIVITY>
246.6152000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
11
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-ene-2',3-dioloxy}oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0306781 (sibiricoside b)HEADER PROTEIN 11-SEP-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 11-SEP-22 0 HETATM 1 C UNK 0 8.032 -6.134 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 9.552 -5.884 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 10.095 -4.443 0.000 0.00 0.00 C+0 HETATM 4 O UNK 0 11.615 -4.193 0.000 0.00 0.00 O+0 HETATM 5 C UNK 0 12.591 -5.384 0.000 0.00 0.00 C+0 HETATM 6 O UNK 0 13.282 -4.008 0.000 0.00 0.00 O+0 HETATM 7 C UNK 0 14.805 -4.240 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 16.173 -3.533 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 17.268 -4.616 0.000 0.00 0.00 C+0 HETATM 10 O UNK 0 17.812 -3.175 0.000 0.00 0.00 O+0 HETATM 11 C UNK 0 18.805 -4.526 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 19.497 -3.150 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 21.034 -3.061 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 21.880 -4.347 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 23.418 -4.258 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 24.264 -5.545 0.000 0.00 0.00 C+0 HETATM 17 O UNK 0 25.801 -5.455 0.000 0.00 0.00 O+0 HETATM 18 C UNK 0 26.647 -6.742 0.000 0.00 0.00 C+0 HETATM 19 O UNK 0 25.956 -8.118 0.000 0.00 0.00 O+0 HETATM 20 C UNK 0 26.802 -9.405 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 26.111 -10.781 0.000 0.00 0.00 C+0 HETATM 22 O UNK 0 24.574 -10.870 0.000 0.00 0.00 O+0 HETATM 23 C UNK 0 28.340 -9.315 0.000 0.00 0.00 C+0 HETATM 24 O UNK 0 29.186 -10.602 0.000 0.00 0.00 O+0 HETATM 25 C UNK 0 30.723 -10.512 0.000 0.00 0.00 C+0 HETATM 26 O UNK 0 31.415 -9.136 0.000 0.00 0.00 O+0 HETATM 27 C UNK 0 32.952 -9.047 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 33.643 -7.671 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 35.181 -7.581 0.000 0.00 0.00 O+0 HETATM 30 C UNK 0 33.798 -10.333 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 35.336 -10.244 0.000 0.00 0.00 O+0 HETATM 32 C UNK 0 33.107 -11.710 0.000 0.00 0.00 C+0 HETATM 33 O UNK 0 33.953 -12.996 0.000 0.00 0.00 O+0 HETATM 34 C UNK 0 35.491 -12.907 0.000 0.00 0.00 C+0 HETATM 35 O UNK 0 36.337 -14.193 0.000 0.00 0.00 O+0 HETATM 36 C UNK 0 37.874 -14.104 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 38.565 -12.728 0.000 0.00 0.00 C+0 HETATM 38 O UNK 0 40.103 -12.638 0.000 0.00 0.00 O+0 HETATM 39 C UNK 0 37.719 -11.441 0.000 0.00 0.00 C+0 HETATM 40 O UNK 0 38.410 -10.065 0.000 0.00 0.00 O+0 HETATM 41 C UNK 0 36.182 -11.531 0.000 0.00 0.00 C+0 HETATM 42 O UNK 0 36.253 -9.992 0.000 0.00 0.00 O+0 HETATM 43 C UNK 0 31.570 -11.799 0.000 0.00 0.00 C+0 HETATM 44 O UNK 0 30.878 -13.175 0.000 0.00 0.00 O+0 HETATM 45 C UNK 0 31.725 -14.462 0.000 0.00 0.00 C+0 HETATM 46 O UNK 0 33.262 -14.372 0.000 0.00 0.00 O+0 HETATM 47 C UNK 0 34.108 -15.659 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 35.646 -15.570 0.000 0.00 0.00 C+0 HETATM 49 O UNK 0 36.492 -16.856 0.000 0.00 0.00 O+0 HETATM 50 C UNK 0 33.417 -17.035 0.000 0.00 0.00 C+0 HETATM 51 O UNK 0 34.263 -18.322 0.000 0.00 0.00 O+0 HETATM 52 C UNK 0 31.880 -17.125 0.000 0.00 0.00 C+0 HETATM 53 O UNK 0 31.188 -18.501 0.000 0.00 0.00 O+0 HETATM 54 C UNK 0 31.033 -15.838 0.000 0.00 0.00 C+0 HETATM 55 O UNK 0 29.496 -15.928 0.000 0.00 0.00 O+0 HETATM 56 C UNK 0 29.031 -7.939 0.000 0.00 0.00 C+0 HETATM 57 O UNK 0 30.568 -7.850 0.000 0.00 0.00 O+0 HETATM 58 C UNK 0 28.185 -6.652 0.000 0.00 0.00 C+0 HETATM 59 O UNK 0 28.876 -5.276 0.000 0.00 0.00 O+0 HETATM 60 C UNK 0 23.573 -6.921 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 22.035 -7.010 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 21.189 -5.724 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 20.498 -7.100 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 19.652 -5.813 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 18.960 -7.189 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 17.423 -7.279 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 16.577 -5.992 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 15.746 -7.289 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 15.054 -5.760 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 13.686 -6.467 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 13.454 -7.989 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 12.048 -6.825 0.000 0.00 0.00 C+0 HETATM 73 O UNK 0 12.608 -8.260 0.000 0.00 0.00 O+0 HETATM 74 C UNK 0 10.528 -7.075 0.000 0.00 0.00 C+0 CONECT 1 2 CONECT 2 1 3 74 CONECT 3 2 4 CONECT 4 3 5 CONECT 5 4 6 70 72 CONECT 6 5 7 CONECT 7 6 8 69 CONECT 8 7 9 CONECT 9 8 10 11 67 CONECT 10 9 CONECT 11 9 12 64 CONECT 12 11 13 CONECT 13 12 14 CONECT 14 13 15 62 CONECT 15 14 16 CONECT 16 15 17 60 CONECT 17 16 18 CONECT 18 17 19 58 CONECT 19 18 20 CONECT 20 19 21 23 CONECT 21 20 22 CONECT 22 21 CONECT 23 20 24 56 CONECT 24 23 25 CONECT 25 24 26 43 CONECT 26 25 27 CONECT 27 26 28 30 CONECT 28 27 29 CONECT 29 28 CONECT 30 27 31 32 CONECT 31 30 CONECT 32 30 33 43 CONECT 33 32 34 CONECT 34 33 35 41 CONECT 35 34 36 CONECT 36 35 37 CONECT 37 36 38 39 CONECT 38 37 CONECT 39 37 40 41 CONECT 40 39 CONECT 41 39 34 42 CONECT 42 41 CONECT 43 32 25 44 CONECT 44 43 45 CONECT 45 44 46 54 CONECT 46 45 47 CONECT 47 46 48 50 CONECT 48 47 49 CONECT 49 48 CONECT 50 47 51 52 CONECT 51 50 CONECT 52 50 53 54 CONECT 53 52 CONECT 54 52 45 55 CONECT 55 54 CONECT 56 23 57 58 CONECT 57 56 CONECT 58 56 18 59 CONECT 59 58 CONECT 60 16 61 CONECT 61 60 62 CONECT 62 61 14 63 64 CONECT 63 62 CONECT 64 62 11 65 CONECT 65 64 66 CONECT 66 65 67 CONECT 67 66 9 68 69 CONECT 68 67 CONECT 69 67 7 70 CONECT 70 69 5 71 CONECT 71 70 CONECT 72 5 73 74 CONECT 73 72 CONECT 74 72 2 MASTER 0 0 0 0 0 0 0 0 74 0 166 0 END SMILES for NP0306781 (sibiricoside b)CC1C2C(CC3(O)C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(CO)C(O)C(OC4OCC(O)C(O)C4O)C3OC3OC(CO)C(O)C(O)C3O)C(O)C2O)OC11OCC(C)CC1O INCHI for NP0306781 (sibiricoside b)InChI=1S/C50H80O24/c1-19-11-30(55)50(66-17-19)20(2)31-26(74-50)13-49(64)24-6-5-21-12-22(7-9-47(21,3)23(24)8-10-48(31,49)4)67-44-39(63)36(60)40(29(16-53)70-44)71-46-42(73-45-38(62)35(59)33(57)27(14-51)68-45)41(34(58)28(15-52)69-46)72-43-37(61)32(56)25(54)18-65-43/h5,19-20,22-46,51-64H,6-18H2,1-4H3 3D Structure for NP0306781 (sibiricoside b) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C50H80O24 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1065.1660 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1064.50395 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-ene-2',3-dioloxy}oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-ene-2',3-dioloxy}oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC1C2C(CC3(O)C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(CO)C(O)C(OC4OCC(O)C(O)C4O)C3OC3OC(CO)C(O)C(O)C3O)C(O)C2O)OC11OCC(C)CC1O | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C50H80O24/c1-19-11-30(55)50(66-17-19)20(2)31-26(74-50)13-49(64)24-6-5-21-12-22(7-9-47(21,3)23(24)8-10-48(31,49)4)67-44-39(63)36(60)40(29(16-53)70-44)71-46-42(73-45-38(62)35(59)33(57)27(14-51)68-45)41(34(58)28(15-52)69-46)72-43-37(61)32(56)25(54)18-65-43/h5,19-20,22-46,51-64H,6-18H2,1-4H3 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | QURPLLAPNURGHG-UHFFFAOYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Description | Belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Steroids and steroid derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Steroidal glycosides | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Steroidal saponins | |||||||||||||||||||||||||||||||||||||||||||||||||||
| 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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| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | C00041692 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 30791638 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | C17537 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 46173929 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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