Showing NP-Card for Pulchinenoside B (NP0140662)
| Record Information | ||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||
| Created at | 2022-06-29 21:45:32 UTC | |||||||||||||||
| Updated at | 2022-06-29 21:45:32 UTC | |||||||||||||||
| NP-MRD ID | NP0140662 | |||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||
| Natural Product Identification | ||||||||||||||||
| Common Name | Pulchinenoside B | |||||||||||||||
| Description | CHEMBL504489 belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Based on a literature review very few articles have been published on CHEMBL504489. | |||||||||||||||
| Structure |  MOL for NP0140662 (Pulchinenoside B)
Mrv1652306292223452D
75 83 0 0 1 0 999 V2000
-6.3082 -4.1675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8032 -4.8275 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.6223 -4.7288 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.1173 -5.3888 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7932 -6.1474 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9742 -6.2462 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4791 -5.5862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6501 -7.0048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8310 -7.1035 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3360 -6.4436 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5169 -6.5423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1929 -7.3010 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6879 -7.9609 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5070 -7.8622 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0020 -8.5222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3638 -8.7196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3738 -7.3997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8788 -6.7397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0597 -6.8384 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7357 -7.5971 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9166 -7.6958 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4216 -7.0358 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7456 -6.2771 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5647 -6.1784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2506 -5.6171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5685 -5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8925 -6.4745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0635 -5.0558 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2592 -4.8720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1855 -4.0503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9442 -3.7263 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4868 -4.3477 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3117 -4.3603 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7350 -3.6521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5599 -3.6647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9615 -4.3853 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7864 -4.3979 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2097 -3.6898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0346 -3.7023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4362 -4.4230 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0129 -5.1311 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1880 -5.1186 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7647 -5.8267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9398 -5.8141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5382 -5.0935 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7133 -5.0809 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2900 -5.7890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4651 -5.7765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1149 -5.8016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6119 -5.9152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7058 -5.5789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0292 -5.9559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7516 -6.3543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2611 -4.4355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6845 -3.7274 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2829 -3.0068 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7062 -2.2986 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5311 -2.3112 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9327 -3.0319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5094 -3.7400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9544 -1.6031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3046 -1.5780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4580 -2.9942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3848 -3.6772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1279 -2.9220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9163 -2.6790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5233 -2.3607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3975 -7.1345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5925 -8.4545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2307 -8.2571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6601 -5.6849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1650 -5.0249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2882 -6.8074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9364 -5.2901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9463 -3.9701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 6 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
2 7 1 0 0 0 0
6 8 1 1 0 0 0
9 8 1 6 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
9 14 1 0 0 0 0
14 15 1 1 0 0 0
13 16 1 6 0 0 0
12 17 1 1 0 0 0
17 18 1 0 0 0 0
19 18 1 1 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
19 24 1 0 0 0 0
23 25 1 1 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
28 26 1 6 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
32 31 1 6 0 0 0
28 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 1 0 0 0
34 35 1 0 0 0 0
36 35 1 6 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
40 41 1 0 0 0 0
41 42 1 0 0 0 0
37 42 1 0 0 0 0
42 43 1 6 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
36 45 1 0 0 0 0
45 46 1 0 0 0 0
33 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
28 48 1 0 0 0 0
46 49 1 1 0 0 0
45 50 1 6 0 0 0
41 51 1 6 0 0 0
41 52 1 1 0 0 0
52 53 1 0 0 0 0
40 54 1 6 0 0 0
55 54 1 1 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
55 60 1 0 0 0 0
58 61 1 1 0 0 0
57 62 1 1 0 0 0
56 63 1 6 0 0 0
37 64 1 6 0 0 0
31 65 1 1 0 0 0
65 66 2 0 0 0 0
65 67 1 0 0 0 0
22 68 1 6 0 0 0
21 69 1 1 0 0 0
20 70 1 6 0 0 0
10 71 1 1 0 0 0
71 72 1 0 0 0 0
5 73 1 6 0 0 0
4 74 1 6 0 0 0
3 75 1 1 0 0 0
M END
3D MOL for NP0140662 (Pulchinenoside B)
RDKit 3D
161169 0 0 0 0 0 0 0 0999 V2000
-0.6904 4.3707 -2.1109 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4907 3.1445 -2.5569 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6893 2.7865 -3.9793 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0523 2.0878 -1.5990 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2293 1.4553 -2.1747 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8115 0.0160 -2.5212 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1074 -0.2234 -1.2965 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7151 -0.1126 -0.0926 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4999 0.6765 0.8494 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8197 -0.9465 0.0174 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7215 -1.0078 1.0671 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9774 -0.6057 0.6057 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5490 -1.5168 -0.2851 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8606 -0.7261 -1.5430 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7437 0.3056 -1.3590 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0151 -0.0459 -0.9602 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3007 0.3276 0.3588 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4712 -0.2881 0.8018 C 0 0 2 0 0 0 0 0 0 0 0 0
8.6230 -0.2263 2.2884 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6730 1.0902 2.7625 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6720 0.1733 0.0265 C 0 0 1 0 0 0 0 0 0 0 0 0
10.8208 -0.5435 0.3480 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8954 0.2293 0.7179 C 0 0 2 0 0 0 0 0 0 0 0 0
12.9590 0.1066 -0.1794 O 0 0 0 0 0 0 0 0 0 0 0 0
13.9847 0.9900 0.0609 C 0 0 1 0 0 0 0 0 0 0 0 0
13.5485 2.3746 -0.3566 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3496 1.0502 1.5364 C 0 0 2 0 0 0 0 0 0 0 0 0
15.7388 0.9972 1.6244 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8022 -0.1612 2.2656 C 0 0 1 0 0 0 0 0 0 0 0 0
14.1879 -0.1092 3.5859 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2955 -0.1093 2.1237 C 0 0 1 0 0 0 0 0 0 0 0 0
11.7750 0.8560 2.9783 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4170 -0.1437 -1.4551 C 0 0 2 0 0 0 0 0 0 0 0 0
10.4881 0.3510 -2.1957 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1015 0.3879 -1.9066 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8617 -0.1644 -3.1860 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6564 -2.6605 -0.6457 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4884 -3.6233 -1.2682 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0464 -3.3513 0.5387 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8232 -3.9204 0.1310 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8356 -2.3921 1.6711 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9998 -2.4001 2.4622 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8686 -1.4949 -1.4056 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1304 -1.4895 -0.6090 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9426 -0.2515 -0.7846 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4226 -0.2544 -2.2265 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1104 1.0193 -0.5499 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9439 2.2415 -0.7635 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3237 2.2322 -0.2187 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9876 0.9064 -0.3173 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4143 0.8706 0.1764 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6172 1.5045 1.4957 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2143 1.7006 -0.8439 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6681 1.6731 -0.5727 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2737 0.3379 -0.2621 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.2902 0.4667 0.7153 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.5514 0.2546 0.2344 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.2138 1.4812 0.2608 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.6816 1.8716 1.4802 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.3617 0.9850 2.6345 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.0726 1.1950 3.1197 O 0 0 0 0 0 0 0 0 0 0 0 0
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-11.9395 -1.3003 3.2362 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.3803 -0.7598 0.9309 C 0 0 1 0 0 0 0 0 0 0 0 0
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-8.3660 -0.7740 0.0347 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.7244 -1.3857 1.3728 C 0 0 0 0 0 0 0 0 0 0 0 0
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2 1 2 3
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41 42 1 0
41 39 1 0
39 40 1 0
39 37 1 0
37 38 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
23 31 1 0
31 32 1 0
31 29 1 0
29 30 1 0
29 27 1 0
27 28 1 0
27 25 1 0
18 21 1 0
37 13 1 0
75 7 1 0
45 47 1 0
43 7 1 0
73 50 1 0
70 51 1 0
64 57 1 0
26 98 1 0
26 99 1 0
26100 1 0
25 97 1 6
23 96 1 1
21 95 1 6
33107 1 1
34108 1 0
35109 1 6
36110 1 0
16 90 1 1
14 88 1 0
14 89 1 0
13 87 1 1
11 86 1 1
6 84 1 0
6 85 1 0
5 82 1 0
5 83 1 0
4 81 1 1
75161 1 6
47124 1 1
48125 1 0
48126 1 0
49127 1 0
49128 1 0
50129 1 6
52130 1 0
52131 1 0
52132 1 0
53133 1 0
53134 1 0
54135 1 0
54136 1 0
55137 1 6
57138 1 6
59139 1 0
59140 1 0
60141 1 1
61142 1 0
62143 1 6
63144 1 0
64145 1 1
65146 1 0
67147 1 0
67148 1 0
67149 1 0
68150 1 0
68151 1 0
69152 1 0
70153 1 6
71154 1 0
71155 1 0
72156 1 0
72157 1 0
74158 1 0
74159 1 0
74160 1 0
46121 1 0
46122 1 0
46123 1 0
44119 1 0
44120 1 0
43117 1 0
43118 1 0
3 78 1 0
3 79 1 0
3 80 1 0
1 76 1 0
1 77 1 0
41115 1 1
42116 1 0
39113 1 1
40114 1 0
37111 1 6
38112 1 0
18 91 1 1
19 92 1 0
19 93 1 0
20 94 1 0
31105 1 1
32106 1 0
29103 1 6
30104 1 0
27101 1 1
28102 1 0
M END
3D SDF for NP0140662 (Pulchinenoside B)
Mrv1652306292223452D
75 83 0 0 1 0 999 V2000
-6.3082 -4.1675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8032 -4.8275 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.6223 -4.7288 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.1173 -5.3888 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7932 -6.1474 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9742 -6.2462 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4791 -5.5862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6501 -7.0048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8310 -7.1035 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3360 -6.4436 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5169 -6.5423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1929 -7.3010 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6879 -7.9609 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5070 -7.8622 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0020 -8.5222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3638 -8.7196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3738 -7.3997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8788 -6.7397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0597 -6.8384 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7357 -7.5971 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9166 -7.6958 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4216 -7.0358 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7456 -6.2771 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5647 -6.1784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2506 -5.6171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5685 -5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8925 -6.4745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0635 -5.0558 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2592 -4.8720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1855 -4.0503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9442 -3.7263 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4868 -4.3477 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3117 -4.3603 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7350 -3.6521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5599 -3.6647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9615 -4.3853 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7864 -4.3979 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2097 -3.6898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0346 -3.7023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4362 -4.4230 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0129 -5.1311 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1880 -5.1186 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7647 -5.8267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9398 -5.8141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5382 -5.0935 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7133 -5.0809 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2900 -5.7890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4651 -5.7765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1149 -5.8016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6119 -5.9152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7058 -5.5789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0292 -5.9559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7516 -6.3543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2611 -4.4355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6845 -3.7274 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2829 -3.0068 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7062 -2.2986 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5311 -2.3112 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9327 -3.0319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5094 -3.7400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9544 -1.6031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3046 -1.5780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4580 -2.9942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3848 -3.6772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1279 -2.9220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9163 -2.6790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5233 -2.3607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3975 -7.1345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5925 -8.4545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2307 -8.2571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6601 -5.6849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1650 -5.0249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2882 -6.8074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9364 -5.2901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9463 -3.9701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 6 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
2 7 1 0 0 0 0
6 8 1 1 0 0 0
9 8 1 6 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
9 14 1 0 0 0 0
14 15 1 1 0 0 0
13 16 1 6 0 0 0
12 17 1 1 0 0 0
17 18 1 0 0 0 0
19 18 1 1 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
19 24 1 0 0 0 0
23 25 1 1 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
28 26 1 6 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
32 31 1 6 0 0 0
28 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 1 0 0 0
34 35 1 0 0 0 0
36 35 1 6 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
40 41 1 0 0 0 0
41 42 1 0 0 0 0
37 42 1 0 0 0 0
42 43 1 6 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
36 45 1 0 0 0 0
45 46 1 0 0 0 0
33 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
28 48 1 0 0 0 0
46 49 1 1 0 0 0
45 50 1 6 0 0 0
41 51 1 6 0 0 0
41 52 1 1 0 0 0
52 53 1 0 0 0 0
40 54 1 6 0 0 0
55 54 1 1 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
55 60 1 0 0 0 0
58 61 1 1 0 0 0
57 62 1 1 0 0 0
56 63 1 6 0 0 0
37 64 1 6 0 0 0
31 65 1 1 0 0 0
65 66 2 0 0 0 0
65 67 1 0 0 0 0
22 68 1 6 0 0 0
21 69 1 1 0 0 0
20 70 1 6 0 0 0
10 71 1 1 0 0 0
71 72 1 0 0 0 0
5 73 1 6 0 0 0
4 74 1 6 0 0 0
3 75 1 1 0 0 0
M END
> <DATABASE_ID>
NP0140662
> <DATABASE_NAME>
NP-MRD
> <SMILES>
C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CC[C@H]([C@@H]4[C@H]4CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)C(C)=C)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C53H86O22/c1-22(2)24-10-15-53(48(67)75-47-41(65)37(61)35(59)28(72-47)20-69-44-42(66)38(62)43(27(18-54)71-44)74-46-40(64)36(60)33(57)23(3)70-46)17-16-51(6)25(32(24)53)8-9-30-49(4)13-12-31(73-45-39(63)34(58)26(56)19-68-45)50(5,21-55)29(49)11-14-52(30,51)7/h23-47,54-66H,1,8-21H2,2-7H3/t23-,24-,25+,26-,27+,28+,29+,30+,31-,32+,33-,34-,35+,36+,37-,38+,39+,40+,41+,42+,43+,44+,45-,46-,47-,49-,50-,51+,52+,53-/m0/s1
> <INCHI_KEY>
DMCLHHBLEQZLOC-ARLBSWEISA-N
> <FORMULA>
C53H86O22
> <MOLECULAR_WEIGHT>
1075.249
> <EXACT_MASS>
1074.561074409
> <JCHEM_ACCEPTOR_COUNT>
21
> <JCHEM_ATOM_COUNT>
161
> <JCHEM_AVERAGE_POLARIZABILITY>
114.68941016923006
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl (1R,2R,5S,8R,9R,10R,13R,14R,17S,18R,19R)-18-(hydroxymethyl)-1,2,14,18-tetramethyl-8-(prop-1-en-2-yl)-17-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosane-5-carboxylate
> <ALOGPS_LOGP>
-0.59
> <JCHEM_LOGP>
-0.5443621983333331
> <ALOGPS_LOGS>
-3.20
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.092625425304508
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.673329186855753
> <JCHEM_PKA_STRONGEST_BASIC>
-3.672684479911136
> <JCHEM_POLAR_SURFACE_AREA>
353.90000000000003
> <JCHEM_REFRACTIVITY>
256.5651000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
13
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.80e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl (1R,2R,5S,8R,9R,10R,13R,14R,17S,18R,19R)-18-(hydroxymethyl)-1,2,14,18-tetramethyl-8-(prop-1-en-2-yl)-17-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosane-5-carboxylate
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0140662 (Pulchinenoside B)HEADER PROTEIN 29-JUN-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 29-JUN-22 0 HETATM 1 C UNK 0 -11.775 -7.779 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -12.699 -9.011 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -14.228 -8.827 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -15.152 -10.059 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -14.547 -11.475 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -13.018 -11.659 0.000 0.00 0.00 C+0 HETATM 7 O UNK 0 -12.094 -10.428 0.000 0.00 0.00 O+0 HETATM 8 O UNK 0 -12.414 -13.076 0.000 0.00 0.00 O+0 HETATM 9 C UNK 0 -10.885 -13.260 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -9.961 -12.028 0.000 0.00 0.00 C+0 HETATM 11 O UNK 0 -8.432 -12.212 0.000 0.00 0.00 O+0 HETATM 12 C UNK 0 -7.827 -13.628 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -8.751 -14.860 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -10.280 -14.676 0.000 0.00 0.00 C+0 HETATM 15 O UNK 0 -11.204 -15.908 0.000 0.00 0.00 O+0 HETATM 16 O UNK 0 -8.146 -16.277 0.000 0.00 0.00 O+0 HETATM 17 O UNK 0 -6.298 -13.813 0.000 0.00 0.00 O+0 HETATM 18 C UNK 0 -5.374 -12.581 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 -3.845 -12.765 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -3.240 -14.181 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 -1.711 -14.365 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -0.787 -13.133 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -1.392 -11.717 0.000 0.00 0.00 C+0 HETATM 24 O UNK 0 -2.921 -11.533 0.000 0.00 0.00 O+0 HETATM 25 O UNK 0 -0.468 -10.485 0.000 0.00 0.00 O+0 HETATM 26 C UNK 0 1.061 -10.670 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 1.666 -12.086 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 1.985 -9.438 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 0.484 -9.094 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 0.346 -7.561 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 1.762 -6.956 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 2.775 -8.116 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 4.315 -8.139 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 5.105 -6.817 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 6.645 -6.841 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 7.395 -8.186 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 8.935 -8.209 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 9.725 -6.888 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 11.265 -6.911 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 12.014 -8.256 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 11.224 -9.578 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 9.684 -9.555 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 8.894 -10.876 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 7.354 -10.853 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 6.605 -9.508 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 5.065 -9.484 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 4.275 -10.806 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 2.735 -10.783 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 5.814 -10.830 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 6.742 -11.042 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 12.518 -10.414 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 11.254 -11.118 0.000 0.00 0.00 C+0 HETATM 53 O UNK 0 12.603 -11.861 0.000 0.00 0.00 O+0 HETATM 54 O UNK 0 13.554 -8.280 0.000 0.00 0.00 O+0 HETATM 55 C UNK 0 14.344 -6.958 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 13.595 -5.613 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 14.385 -4.291 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 15.925 -4.314 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 16.674 -5.659 0.000 0.00 0.00 C+0 HETATM 60 O UNK 0 15.884 -6.981 0.000 0.00 0.00 O+0 HETATM 61 O UNK 0 16.715 -2.992 0.000 0.00 0.00 O+0 HETATM 62 O UNK 0 13.635 -2.946 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 12.055 -5.589 0.000 0.00 0.00 O+0 HETATM 64 C UNK 0 8.185 -6.864 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 2.105 -5.454 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 3.577 -5.001 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 0.977 -4.407 0.000 0.00 0.00 C+0 HETATM 68 O UNK 0 0.742 -13.318 0.000 0.00 0.00 O+0 HETATM 69 O UNK 0 -1.106 -15.782 0.000 0.00 0.00 O+0 HETATM 70 O UNK 0 -4.164 -15.413 0.000 0.00 0.00 O+0 HETATM 71 C UNK 0 -10.565 -10.612 0.000 0.00 0.00 C+0 HETATM 72 O UNK 0 -9.641 -9.380 0.000 0.00 0.00 O+0 HETATM 73 O UNK 0 -15.471 -12.707 0.000 0.00 0.00 O+0 HETATM 74 O UNK 0 -16.681 -9.875 0.000 0.00 0.00 O+0 HETATM 75 O UNK 0 -14.833 -7.411 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 7 CONECT 3 2 4 75 CONECT 4 3 5 74 CONECT 5 4 6 73 CONECT 6 5 7 8 CONECT 7 6 2 CONECT 8 6 9 CONECT 9 8 10 14 CONECT 10 9 11 71 CONECT 11 10 12 CONECT 12 11 13 17 CONECT 13 12 14 16 CONECT 14 13 9 15 CONECT 15 14 CONECT 16 13 CONECT 17 12 18 CONECT 18 17 19 CONECT 19 18 20 24 CONECT 20 19 21 70 CONECT 21 20 22 69 CONECT 22 21 23 68 CONECT 23 22 24 25 CONECT 24 23 19 CONECT 25 23 26 CONECT 26 25 27 28 CONECT 27 26 CONECT 28 26 29 32 48 CONECT 29 28 30 CONECT 30 29 31 CONECT 31 30 32 65 CONECT 32 31 28 33 CONECT 33 32 34 46 CONECT 34 33 35 CONECT 35 34 36 CONECT 36 35 37 45 CONECT 37 36 38 42 64 CONECT 38 37 39 CONECT 39 38 40 CONECT 40 39 41 54 CONECT 41 40 42 51 52 CONECT 42 41 37 43 CONECT 43 42 44 CONECT 44 43 45 CONECT 45 44 36 46 50 CONECT 46 45 33 47 49 CONECT 47 46 48 CONECT 48 47 28 CONECT 49 46 CONECT 50 45 CONECT 51 41 CONECT 52 41 53 CONECT 53 52 CONECT 54 40 55 CONECT 55 54 56 60 CONECT 56 55 57 63 CONECT 57 56 58 62 CONECT 58 57 59 61 CONECT 59 58 60 CONECT 60 59 55 CONECT 61 58 CONECT 62 57 CONECT 63 56 CONECT 64 37 CONECT 65 31 66 67 CONECT 66 65 CONECT 67 65 CONECT 68 22 CONECT 69 21 CONECT 70 20 CONECT 71 10 72 CONECT 72 71 CONECT 73 5 CONECT 74 4 CONECT 75 3 MASTER 0 0 0 0 0 0 0 0 75 0 166 0 END SMILES for NP0140662 (Pulchinenoside B)C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CC[C@H]([C@@H]4[C@H]4CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)C(C)=C)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O INCHI for NP0140662 (Pulchinenoside B)InChI=1S/C53H86O22/c1-22(2)24-10-15-53(48(67)75-47-41(65)37(61)35(59)28(72-47)20-69-44-42(66)38(62)43(27(18-54)71-44)74-46-40(64)36(60)33(57)23(3)70-46)17-16-51(6)25(32(24)53)8-9-30-49(4)13-12-31(73-45-39(63)34(58)26(56)19-68-45)50(5,21-55)29(49)11-14-52(30,51)7/h23-47,54-66H,1,8-21H2,2-7H3/t23-,24-,25+,26-,27+,28+,29+,30+,31-,32+,33-,34-,35+,36+,37-,38+,39+,40+,41+,42+,43+,44+,45-,46-,47-,49-,50-,51+,52+,53-/m0/s1 3D Structure for NP0140662 (Pulchinenoside B) | |||||||||||||||
| Synonyms | Not Available | |||||||||||||||
| Chemical Formula | C53H86O22 | |||||||||||||||
| Average Mass | 1075.2490 Da | |||||||||||||||
| Monoisotopic Mass | 1074.56107 Da | |||||||||||||||
| IUPAC Name | Not Available | |||||||||||||||
| Traditional Name | Not Available | |||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||
| SMILES | C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CC[C@H]([C@@H]4[C@H]4CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)C(C)=C)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O | |||||||||||||||
| InChI Identifier | InChI=1S/C53H86O22/c1-22(2)24-10-15-53(48(67)75-47-41(65)37(61)35(59)28(72-47)20-69-44-42(66)38(62)43(27(18-54)71-44)74-46-40(64)36(60)33(57)23(3)70-46)17-16-51(6)25(32(24)53)8-9-30-49(4)13-12-31(73-45-39(63)34(58)26(56)19-68-45)50(5,21-55)29(49)11-14-52(30,51)7/h23-47,54-66H,1,8-21H2,2-7H3/t23-,24-,25+,26-,27+,28+,29+,30+,31-,32+,33-,34-,35+,36+,37-,38+,39+,40+,41+,42+,43+,44+,45-,46-,47-,49-,50-,51+,52+,53-/m0/s1 | |||||||||||||||
| InChI Key | DMCLHHBLEQZLOC-ARLBSWEISA-N | |||||||||||||||
| Experimental Spectra | ||||||||||||||||
| Not Available | ||||||||||||||||
| Predicted Spectra | ||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||
| Not Available | ||||||||||||||||
| Species | ||||||||||||||||
| Species of Origin | Not Available | |||||||||||||||
| Chemical Taxonomy | ||||||||||||||||
| Description | Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. | |||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||
| Class | Prenol lipids | |||||||||||||||
| Sub Class | Terpene glycosides | |||||||||||||||
| Direct Parent | Triterpene saponins | |||||||||||||||
| 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 | 23340146 | |||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||
| BiGG ID | Not Available | |||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||
| METLIN ID | Not Available | |||||||||||||||
| PubChem Compound | 44567219 | |||||||||||||||
| PDB ID | Not Available | |||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||
| References | ||||||||||||||||
| General References | Not Available | |||||||||||||||
