Showing NP-Card for ilicifoliunine B (NP0036721)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 19:49:14 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:08:31 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0036721 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | ilicifoliunine B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | ilicifoliunine B is found in Maytenus ilicifolia. ilicifoliunine B was first documented in 2012 (Santos, V. A. F. F. M., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0036721 (ilicifoliunine B)
Mrv1652306202121493D
111116 0 0 0 0 999 V2000
-2.7646 0.8323 5.6490 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9664 1.7650 4.7915 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6385 2.8999 5.1064 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6484 1.1577 3.6135 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9357 1.9841 2.6852 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7066 1.2756 1.3118 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0777 0.6479 0.8291 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1739 1.5114 1.2247 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1899 1.6931 0.3396 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2381 2.5768 0.9415 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2486 1.2140 -0.7834 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3363 -0.7947 1.3762 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3822 -1.4470 0.6205 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6379 -1.3997 1.1324 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9677 -0.8798 2.1863 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5842 -2.1091 0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7750 -2.6023 0.7854 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6944 -3.2712 -0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4316 -3.4416 -1.3835 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2534 -2.9404 -1.9373 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3299 -2.2724 -1.1306 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0803 -1.7047 1.3370 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0501 -1.0326 2.2477 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0078 -1.9324 2.5986 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7558 -2.7853 3.6287 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9528 -3.6454 3.8904 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2992 -2.8469 4.2427 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3939 0.1302 1.3198 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3403 -0.4584 -0.0451 O 0 0 0 0 0 0 0 0 0 0 0 0
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-1.2256 -1.8573 -1.2714 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.4408 -2.7741 -1.3813 O 0 0 0 0 0 0 0 0 0 0 0 0
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4.0348 -3.6369 -5.4134 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0023 -2.4707 -4.7319 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4833 -2.4703 -3.4694 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5578 -1.1293 -2.7793 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4703 -0.1723 -3.2875 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8079 1.3282 -3.1837 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9604 1.7167 -4.1126 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0732 1.8292 -1.7706 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8627 2.7168 -1.4801 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2409 1.2317 -0.8776 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2046 1.7894 0.4671 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1617 2.9227 0.4729 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2566 3.6371 1.7217 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9827 4.9715 1.7051 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1389 5.5378 3.0832 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6406 5.6175 0.7269 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2618 2.3429 0.2426 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2339 3.4094 0.1799 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3121 4.0622 -1.0179 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3376 5.1506 -0.9474 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6650 3.7767 -2.0157 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8774 0.6326 1.4660 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3251 0.9723 2.8928 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7519 -0.4617 1.0835 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1670 -0.0500 5.8911 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6817 0.5448 5.1284 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0366 1.3386 6.5794 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0006 2.2607 3.1603 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5132 2.9061 2.5452 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0620 0.6162 -0.2622 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6468 2.1081 1.8402 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8077 3.5531 1.1781 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0495 2.7181 0.2220 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6610 -0.7332 2.4212 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9887 -2.4686 1.8440 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6169 -3.6557 0.4038 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1505 -3.9588 -2.0147 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0576 -3.0616 -3.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4290 -1.8649 -1.5823 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3436 -2.7228 1.6440 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4624 -0.6670 3.1855 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8146 -3.0176 4.1308 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7500 -4.2985 4.7439 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1607 -4.2658 3.0151 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9337 -1.0382 -1.3904 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7842 -2.7991 -1.2645 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6288 -1.8217 -2.1898 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2372 -3.8449 -0.0639 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4905 -2.8004 0.6491 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6781 -5.7598 -3.1824 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6332 -5.7470 -5.4837 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4599 -3.5784 -6.4116 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5083 -1.2353 -1.6922 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5557 -0.7241 -2.9818 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5389 -0.3789 -2.7459 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2423 -0.3856 -4.3408 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9208 1.8802 -3.5242 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0509 2.8071 -4.1763 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7943 1.3391 -5.1268 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9223 1.3370 -3.7540 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1977 2.1803 0.7246 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4008 3.6108 -0.3469 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4006 5.0892 3.7525 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1523 5.3524 3.4480 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9748 6.6187 3.0516 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2609 1.8393 -0.7336 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1789 5.7587 -0.0530 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2360 5.8000 -1.8214 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3384 4.7128 -0.9386 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9435 1.9154 3.2757 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4198 1.0388 2.9374 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0513 0.1857 3.6021 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4753 -0.6868 0.1724 H 0 0 0 0 0 0 0 0 0 0 0 0
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46 44 1 0 0 0 0
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6 28 1 0 0 0 0
14 15 2 0 0 0 0
46 47 2 0 0 0 0
4 2 1 0 0 0 0
50 51 1 0 0 0 0
2 1 1 0 0 0 0
60 62 1 6 0 0 0
2 3 2 0 0 0 0
55 56 1 0 0 0 0
21 16 1 0 0 0 0
41 36 2 0 0 0 0
16 17 2 0 0 0 0
12 22 1 0 0 0 0
17 18 1 0 0 0 0
36 37 1 0 0 0 0
18 19 2 0 0 0 0
6 5 1 1 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
37 38 2 0 0 0 0
44 45 1 0 0 0 0
12 7 1 0 0 0 0
41 42 1 0 0 0 0
38 39 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
7 8 1 0 0 0 0
24 25 1 0 0 0 0
39 40 2 0 0 0 0
25 26 1 0 0 0 0
40 41 1 0 0 0 0
25 27 2 0 0 0 0
12 72 1 1 0 0 0
22 78 1 1 0 0 0
23 79 1 1 0 0 0
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61109 1 0 0 0 0
61110 1 0 0 0 0
44 95 1 6 0 0 0
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37 88 1 0 0 0 0
38 89 1 0 0 0 0
39 90 1 0 0 0 0
32 86 1 0 0 0 0
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31 83 1 0 0 0 0
31 84 1 0 0 0 0
31 85 1 0 0 0 0
53101 1 0 0 0 0
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10 69 1 0 0 0 0
10 70 1 0 0 0 0
10 71 1 0 0 0 0
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42 91 1 0 0 0 0
42 92 1 0 0 0 0
43 93 1 0 0 0 0
43 94 1 0 0 0 0
26 80 1 0 0 0 0
26 81 1 0 0 0 0
26 82 1 0 0 0 0
M END
3D MOL for NP0036721 (ilicifoliunine B)
RDKit 3D
111116 0 0 0 0 0 0 0 0999 V2000
-2.7646 0.8323 5.6490 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9664 1.7650 4.7915 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6385 2.8999 5.1064 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6484 1.1577 3.6135 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9357 1.9841 2.6852 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7066 1.2756 1.3118 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0777 0.6479 0.8291 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1739 1.5114 1.2247 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1899 1.6931 0.3396 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2381 2.5768 0.9415 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2486 1.2140 -0.7834 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3363 -0.7947 1.3762 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3822 -1.4470 0.6205 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6379 -1.3997 1.1324 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9677 -0.8798 2.1863 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5842 -2.1091 0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7750 -2.6023 0.7854 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6944 -3.2712 -0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4316 -3.4416 -1.3835 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2534 -2.9404 -1.9373 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3299 -2.2724 -1.1306 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0803 -1.7047 1.3370 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0501 -1.0326 2.2477 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0078 -1.9324 2.5986 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.9528 -3.6454 3.8904 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2992 -2.8469 4.2427 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3939 0.1302 1.3198 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3403 -0.4584 -0.0451 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3387 -1.7340 -0.0211 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.7301 -2.8668 -0.1256 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4408 -2.7741 -1.3813 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.6842 -4.5954 -0.7401 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9767 -3.6350 -2.8900 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.2046 1.7894 0.4671 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1617 2.9227 0.4729 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2566 3.6371 1.7217 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.1389 5.5378 3.0832 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.2618 2.3429 0.2426 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2339 3.4094 0.1799 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.6650 3.7767 -2.0157 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8774 0.6326 1.4660 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3251 0.9723 2.8928 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7519 -0.4617 1.0835 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1670 -0.0500 5.8911 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6817 0.5448 5.1284 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0366 1.3386 6.5794 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0006 2.2607 3.1603 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5132 2.9061 2.5452 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0620 0.6162 -0.2622 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6468 2.1081 1.8402 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8077 3.5531 1.1781 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0495 2.7181 0.2220 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.9208 1.8802 -3.5242 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.9223 1.3370 -3.7540 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1977 2.1803 0.7246 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4008 3.6108 -0.3469 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4006 5.0892 3.7525 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1523 5.3524 3.4480 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9748 6.6187 3.0516 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.3384 4.7128 -0.9386 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9435 1.9154 3.2757 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4198 1.0388 2.9374 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.4753 -0.6868 0.1724 H 0 0 0 0 0 0 0 0 0 0 0 0
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46 44 1 0
9 11 2 0
6 28 1 0
14 15 2 0
46 47 2 0
4 2 1 0
50 51 1 0
2 1 1 0
60 62 1 6
2 3 2 0
55 56 1 0
21 16 1 0
41 36 2 0
16 17 2 0
12 22 1 0
17 18 1 0
36 37 1 0
18 19 2 0
6 5 1 1
19 20 1 0
20 21 2 0
37 38 2 0
44 45 1 0
12 7 1 0
41 42 1 0
38 39 1 0
42 43 1 0
43 44 1 0
7 8 1 0
24 25 1 0
39 40 2 0
25 26 1 0
40 41 1 0
25 27 2 0
12 72 1 1
22 78 1 1
23 79 1 1
7 68 1 6
49 99 1 1
50100 1 6
55104 1 6
5 66 1 0
5 67 1 0
61108 1 0
61109 1 0
61110 1 0
44 95 1 6
62111 1 0
37 88 1 0
38 89 1 0
39 90 1 0
32 86 1 0
32 87 1 0
31 83 1 0
31 84 1 0
31 85 1 0
53101 1 0
53102 1 0
53103 1 0
58105 1 0
58106 1 0
58107 1 0
10 69 1 0
10 70 1 0
10 71 1 0
1 63 1 0
1 64 1 0
1 65 1 0
21 77 1 0
17 73 1 0
18 74 1 0
19 75 1 0
20 76 1 0
45 96 1 0
45 97 1 0
45 98 1 0
42 91 1 0
42 92 1 0
43 93 1 0
43 94 1 0
26 80 1 0
26 81 1 0
26 82 1 0
M END
3D SDF for NP0036721 (ilicifoliunine B)
Mrv1652306202121493D
111116 0 0 0 0 999 V2000
-2.7646 0.8323 5.6490 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9664 1.7650 4.7915 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6385 2.8999 5.1064 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6484 1.1577 3.6135 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9357 1.9841 2.6852 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7066 1.2756 1.3118 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0777 0.6479 0.8291 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1739 1.5114 1.2247 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1899 1.6931 0.3396 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2381 2.5768 0.9415 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2486 1.2140 -0.7834 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3363 -0.7947 1.3762 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3822 -1.4470 0.6205 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6379 -1.3997 1.1324 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9677 -0.8798 2.1863 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5842 -2.1091 0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7750 -2.6023 0.7854 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6944 -3.2712 -0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4316 -3.4416 -1.3835 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2534 -2.9404 -1.9373 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3299 -2.2724 -1.1306 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0803 -1.7047 1.3370 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0501 -1.0326 2.2477 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0078 -1.9324 2.5986 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7558 -2.7853 3.6287 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9528 -3.6454 3.8904 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2992 -2.8469 4.2427 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3939 0.1302 1.3198 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3403 -0.4584 -0.0451 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3387 -1.7340 -0.0211 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2256 -1.8573 -1.2714 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7301 -2.8668 -0.1256 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4408 -2.7741 -1.3813 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3976 -3.7186 -1.5388 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6842 -4.5954 -0.7401 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9767 -3.6350 -2.8900 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0427 -4.8315 -3.6174 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5758 -4.8344 -4.9010 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0348 -3.6369 -5.4134 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0023 -2.4707 -4.7319 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4833 -2.4703 -3.4694 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5578 -1.1293 -2.7793 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4703 -0.1723 -3.2875 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8079 1.3282 -3.1837 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9604 1.7167 -4.1126 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0732 1.8292 -1.7706 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8627 2.7168 -1.4801 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2409 1.2317 -0.8776 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2046 1.7894 0.4671 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1617 2.9227 0.4729 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2566 3.6371 1.7217 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9827 4.9715 1.7051 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1389 5.5378 3.0832 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6406 5.6175 0.7269 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2618 2.3429 0.2426 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2339 3.4094 0.1799 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3121 4.0622 -1.0179 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3376 5.1506 -0.9474 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6650 3.7767 -2.0157 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8774 0.6326 1.4660 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3251 0.9723 2.8928 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7519 -0.4617 1.0835 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1670 -0.0500 5.8911 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6817 0.5448 5.1284 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0366 1.3386 6.5794 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0006 2.2607 3.1603 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5132 2.9061 2.5452 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0620 0.6162 -0.2622 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6468 2.1081 1.8402 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8077 3.5531 1.1781 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0495 2.7181 0.2220 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6610 -0.7332 2.4212 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9887 -2.4686 1.8440 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6169 -3.6557 0.4038 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1505 -3.9588 -2.0147 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0576 -3.0616 -3.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4290 -1.8649 -1.5823 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3436 -2.7228 1.6440 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4624 -0.6670 3.1855 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8146 -3.0176 4.1308 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7500 -4.2985 4.7439 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1607 -4.2658 3.0151 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9337 -1.0382 -1.3904 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7842 -2.7991 -1.2645 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6288 -1.8217 -2.1898 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2372 -3.8449 -0.0639 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4905 -2.8004 0.6491 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6781 -5.7598 -3.1824 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6332 -5.7470 -5.4837 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4599 -3.5784 -6.4116 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5083 -1.2353 -1.6922 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5557 -0.7241 -2.9818 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5389 -0.3789 -2.7459 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2423 -0.3856 -4.3408 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9208 1.8802 -3.5242 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0509 2.8071 -4.1763 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7943 1.3391 -5.1268 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9223 1.3370 -3.7540 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1977 2.1803 0.7246 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4008 3.6108 -0.3469 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4006 5.0892 3.7525 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1523 5.3524 3.4480 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9748 6.6187 3.0516 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2609 1.8393 -0.7336 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1789 5.7587 -0.0530 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2360 5.8000 -1.8214 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3384 4.7128 -0.9386 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9435 1.9154 3.2757 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4198 1.0388 2.9374 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0513 0.1857 3.6021 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4753 -0.6868 0.1724 H 0 0 0 0 0 0 0 0 0 0 0 0
22 23 1 0 0 0 0
36 34 1 0 0 0 0
12 13 1 0 0 0 0
34 33 1 0 0 0 0
23 28 1 0 0 0 0
34 35 2 0 0 0 0
60 61 1 0 0 0 0
33 32 1 0 0 0 0
29 30 1 0 0 0 0
30 32 1 0 0 0 0
6 7 1 0 0 0 0
30 31 1 6 0 0 0
28 29 1 6 0 0 0
51 52 1 0 0 0 0
6 55 1 0 0 0 0
52 53 1 0 0 0 0
23 24 1 0 0 0 0
56 57 1 0 0 0 0
28 60 1 0 0 0 0
57 58 1 0 0 0 0
22 30 1 0 0 0 0
8 9 1 0 0 0 0
60 49 1 0 0 0 0
9 10 1 0 0 0 0
49 48 1 0 0 0 0
13 14 1 0 0 0 0
14 16 1 0 0 0 0
49 50 1 0 0 0 0
5 4 1 0 0 0 0
48 46 1 0 0 0 0
52 54 2 0 0 0 0
50 55 1 0 0 0 0
57 59 2 0 0 0 0
46 44 1 0 0 0 0
9 11 2 0 0 0 0
6 28 1 0 0 0 0
14 15 2 0 0 0 0
46 47 2 0 0 0 0
4 2 1 0 0 0 0
50 51 1 0 0 0 0
2 1 1 0 0 0 0
60 62 1 6 0 0 0
2 3 2 0 0 0 0
55 56 1 0 0 0 0
21 16 1 0 0 0 0
41 36 2 0 0 0 0
16 17 2 0 0 0 0
12 22 1 0 0 0 0
17 18 1 0 0 0 0
36 37 1 0 0 0 0
18 19 2 0 0 0 0
6 5 1 1 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
37 38 2 0 0 0 0
44 45 1 0 0 0 0
12 7 1 0 0 0 0
41 42 1 0 0 0 0
38 39 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
7 8 1 0 0 0 0
24 25 1 0 0 0 0
39 40 2 0 0 0 0
25 26 1 0 0 0 0
40 41 1 0 0 0 0
25 27 2 0 0 0 0
12 72 1 1 0 0 0
22 78 1 1 0 0 0
23 79 1 1 0 0 0
7 68 1 6 0 0 0
49 99 1 1 0 0 0
50100 1 6 0 0 0
55104 1 6 0 0 0
5 66 1 0 0 0 0
5 67 1 0 0 0 0
61108 1 0 0 0 0
61109 1 0 0 0 0
61110 1 0 0 0 0
44 95 1 6 0 0 0
62111 1 0 0 0 0
37 88 1 0 0 0 0
38 89 1 0 0 0 0
39 90 1 0 0 0 0
32 86 1 0 0 0 0
32 87 1 0 0 0 0
31 83 1 0 0 0 0
31 84 1 0 0 0 0
31 85 1 0 0 0 0
53101 1 0 0 0 0
53102 1 0 0 0 0
53103 1 0 0 0 0
58105 1 0 0 0 0
58106 1 0 0 0 0
58107 1 0 0 0 0
10 69 1 0 0 0 0
10 70 1 0 0 0 0
10 71 1 0 0 0 0
1 63 1 0 0 0 0
1 64 1 0 0 0 0
1 65 1 0 0 0 0
21 77 1 0 0 0 0
17 73 1 0 0 0 0
18 74 1 0 0 0 0
19 75 1 0 0 0 0
20 76 1 0 0 0 0
45 96 1 0 0 0 0
45 97 1 0 0 0 0
45 98 1 0 0 0 0
42 91 1 0 0 0 0
42 92 1 0 0 0 0
43 93 1 0 0 0 0
43 94 1 0 0 0 0
26 80 1 0 0 0 0
26 81 1 0 0 0 0
26 82 1 0 0 0 0
M END
> <DATABASE_ID>
NP0036721
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@@]1(C([H])([H])[H])[C@@]2([H])OC(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C3=C(C([H])=C([H])C([H])=N3)C(=O)OC([H])([H])[C@@]3(O[C@@]11[C@]([H])(OC(=O)C([H])([H])[H])[C@@]3([H])[C@]([H])(OC(=O)C3=C([H])C([H])=C([H])C([H])=C3[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]1(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]2([H])OC(=O)C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C43H49NO18/c1-21-16-17-29-28(15-12-18-44-29)39(52)55-19-40(7)30-31(60-38(51)27-13-10-9-11-14-27)35(58-25(5)48)42(20-54-22(2)45)36(59-26(6)49)32(56-23(3)46)34(61-37(21)50)41(8,53)43(42,62-40)33(30)57-24(4)47/h9-15,18,21,30-36,53H,16-17,19-20H2,1-8H3/t21-,30+,31-,32-,33+,34-,35+,36-,40-,41-,42+,43-/m0/s1
> <INCHI_KEY>
KQXQAVDCTYNZCX-PFNSZYJRSA-N
> <FORMULA>
C43H49NO18
> <MOLECULAR_WEIGHT>
867.854
> <EXACT_MASS>
867.294963742
> <JCHEM_ACCEPTOR_COUNT>
11
> <JCHEM_ATOM_COUNT>
111
> <JCHEM_AVERAGE_POLARIZABILITY>
86.4296909722822
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1S,3R,15S,18S,19R,20R,21R,22S,23S,24R,25R,26S)-19,20,22,25-tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0^{1,21}.0^{3,24}.0^{7,12}]hexacosa-7(12),8,10-trien-23-yl benzoate
> <ALOGPS_LOGP>
2.60
> <JCHEM_LOGP>
1.712777919999998
> <ALOGPS_LOGS>
-3.96
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.735276847184608
> <JCHEM_PKA_STRONGEST_BASIC>
2.7173916785765266
> <JCHEM_POLAR_SURFACE_AREA>
252.74999999999994
> <JCHEM_REFRACTIVITY>
203.49360000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
14
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.44e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,15S,18S,19R,20R,21R,22S,23S,24R,25R,26S)-19,20,22,25-tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0^{1,21}.0^{3,24}.0^{7,12}]hexacosa-7(12),8,10-trien-23-yl benzoate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0036721 (ilicifoliunine B)
RDKit 3D
111116 0 0 0 0 0 0 0 0999 V2000
-2.7646 0.8323 5.6490 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9664 1.7650 4.7915 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6385 2.8999 5.1064 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6484 1.1577 3.6135 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9357 1.9841 2.6852 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7066 1.2756 1.3118 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0777 0.6479 0.8291 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1739 1.5114 1.2247 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1899 1.6931 0.3396 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2381 2.5768 0.9415 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2486 1.2140 -0.7834 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3363 -0.7947 1.3762 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3822 -1.4470 0.6205 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6379 -1.3997 1.1324 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9677 -0.8798 2.1863 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5842 -2.1091 0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7750 -2.6023 0.7854 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6944 -3.2712 -0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4316 -3.4416 -1.3835 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2534 -2.9404 -1.9373 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3299 -2.2724 -1.1306 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0803 -1.7047 1.3370 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0501 -1.0326 2.2477 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0078 -1.9324 2.5986 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7558 -2.7853 3.6287 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9528 -3.6454 3.8904 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2992 -2.8469 4.2427 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3939 0.1302 1.3198 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3403 -0.4584 -0.0451 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3387 -1.7340 -0.0211 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2256 -1.8573 -1.2714 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7301 -2.8668 -0.1256 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4408 -2.7741 -1.3813 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3976 -3.7186 -1.5388 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6842 -4.5954 -0.7401 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9767 -3.6350 -2.8900 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0427 -4.8315 -3.6174 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5758 -4.8344 -4.9010 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0348 -3.6369 -5.4134 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0023 -2.4707 -4.7319 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4833 -2.4703 -3.4694 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5578 -1.1293 -2.7793 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4703 -0.1723 -3.2875 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8079 1.3282 -3.1837 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9604 1.7167 -4.1126 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0732 1.8292 -1.7706 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8627 2.7168 -1.4801 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2409 1.2317 -0.8776 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2046 1.7894 0.4671 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1617 2.9227 0.4729 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2566 3.6371 1.7217 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9827 4.9715 1.7051 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1389 5.5378 3.0832 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6406 5.6175 0.7269 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2618 2.3429 0.2426 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2339 3.4094 0.1799 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3121 4.0622 -1.0179 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3376 5.1506 -0.9474 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6650 3.7767 -2.0157 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8774 0.6326 1.4660 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3251 0.9723 2.8928 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7519 -0.4617 1.0835 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1670 -0.0500 5.8911 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6817 0.5448 5.1284 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0366 1.3386 6.5794 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0006 2.2607 3.1603 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5132 2.9061 2.5452 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0620 0.6162 -0.2622 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6468 2.1081 1.8402 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8077 3.5531 1.1781 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0495 2.7181 0.2220 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6610 -0.7332 2.4212 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9887 -2.4686 1.8440 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6169 -3.6557 0.4038 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1505 -3.9588 -2.0147 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0576 -3.0616 -3.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4290 -1.8649 -1.5823 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3436 -2.7228 1.6440 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4624 -0.6670 3.1855 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8146 -3.0176 4.1308 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7500 -4.2985 4.7439 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1607 -4.2658 3.0151 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9337 -1.0382 -1.3904 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7842 -2.7991 -1.2645 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6288 -1.8217 -2.1898 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2372 -3.8449 -0.0639 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4905 -2.8004 0.6491 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6781 -5.7598 -3.1824 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6332 -5.7470 -5.4837 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4599 -3.5784 -6.4116 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5083 -1.2353 -1.6922 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5557 -0.7241 -2.9818 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5389 -0.3789 -2.7459 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2423 -0.3856 -4.3408 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9208 1.8802 -3.5242 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0509 2.8071 -4.1763 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7943 1.3391 -5.1268 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9223 1.3370 -3.7540 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1977 2.1803 0.7246 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4008 3.6108 -0.3469 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4006 5.0892 3.7525 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1523 5.3524 3.4480 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9748 6.6187 3.0516 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2609 1.8393 -0.7336 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1789 5.7587 -0.0530 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2360 5.8000 -1.8214 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3384 4.7128 -0.9386 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9435 1.9154 3.2757 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4198 1.0388 2.9374 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0513 0.1857 3.6021 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4753 -0.6868 0.1724 H 0 0 0 0 0 0 0 0 0 0 0 0
22 23 1 0
36 34 1 0
12 13 1 0
34 33 1 0
23 28 1 0
34 35 2 0
60 61 1 0
33 32 1 0
29 30 1 0
30 32 1 0
6 7 1 0
30 31 1 6
28 29 1 6
51 52 1 0
6 55 1 0
52 53 1 0
23 24 1 0
56 57 1 0
28 60 1 0
57 58 1 0
22 30 1 0
8 9 1 0
60 49 1 0
9 10 1 0
49 48 1 0
13 14 1 0
14 16 1 0
49 50 1 0
5 4 1 0
48 46 1 0
52 54 2 0
50 55 1 0
57 59 2 0
46 44 1 0
9 11 2 0
6 28 1 0
14 15 2 0
46 47 2 0
4 2 1 0
50 51 1 0
2 1 1 0
60 62 1 6
2 3 2 0
55 56 1 0
21 16 1 0
41 36 2 0
16 17 2 0
12 22 1 0
17 18 1 0
36 37 1 0
18 19 2 0
6 5 1 1
19 20 1 0
20 21 2 0
37 38 2 0
44 45 1 0
12 7 1 0
41 42 1 0
38 39 1 0
42 43 1 0
43 44 1 0
7 8 1 0
24 25 1 0
39 40 2 0
25 26 1 0
40 41 1 0
25 27 2 0
12 72 1 1
22 78 1 1
23 79 1 1
7 68 1 6
49 99 1 1
50100 1 6
55104 1 6
5 66 1 0
5 67 1 0
61108 1 0
61109 1 0
61110 1 0
44 95 1 6
62111 1 0
37 88 1 0
38 89 1 0
39 90 1 0
32 86 1 0
32 87 1 0
31 83 1 0
31 84 1 0
31 85 1 0
53101 1 0
53102 1 0
53103 1 0
58105 1 0
58106 1 0
58107 1 0
10 69 1 0
10 70 1 0
10 71 1 0
1 63 1 0
1 64 1 0
1 65 1 0
21 77 1 0
17 73 1 0
18 74 1 0
19 75 1 0
20 76 1 0
45 96 1 0
45 97 1 0
45 98 1 0
42 91 1 0
42 92 1 0
43 93 1 0
43 94 1 0
26 80 1 0
26 81 1 0
26 82 1 0
M END
PDB for NP0036721 (ilicifoliunine B)HEADER PROTEIN 20-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 20-JUN-21 0 HETATM 1 C UNK 0 -2.765 0.832 5.649 0.00 0.00 C+0 HETATM 2 C UNK 0 -1.966 1.765 4.792 0.00 0.00 C+0 HETATM 3 O UNK 0 -1.639 2.900 5.106 0.00 0.00 O+0 HETATM 4 O UNK 0 -1.648 1.158 3.614 0.00 0.00 O+0 HETATM 5 C UNK 0 -0.936 1.984 2.685 0.00 0.00 C+0 HETATM 6 C UNK 0 -0.707 1.276 1.312 0.00 0.00 C+0 HETATM 7 C UNK 0 -2.078 0.648 0.829 0.00 0.00 C+0 HETATM 8 O UNK 0 -3.174 1.511 1.225 0.00 0.00 O+0 HETATM 9 C UNK 0 -4.190 1.693 0.340 0.00 0.00 C+0 HETATM 10 C UNK 0 -5.238 2.577 0.942 0.00 0.00 C+0 HETATM 11 O UNK 0 -4.249 1.214 -0.783 0.00 0.00 O+0 HETATM 12 C UNK 0 -2.336 -0.795 1.376 0.00 0.00 C+0 HETATM 13 O UNK 0 -3.382 -1.447 0.621 0.00 0.00 O+0 HETATM 14 C UNK 0 -4.638 -1.400 1.132 0.00 0.00 C+0 HETATM 15 O UNK 0 -4.968 -0.880 2.186 0.00 0.00 O+0 HETATM 16 C UNK 0 -5.584 -2.109 0.237 0.00 0.00 C+0 HETATM 17 C UNK 0 -6.775 -2.602 0.785 0.00 0.00 C+0 HETATM 18 C UNK 0 -7.694 -3.271 -0.024 0.00 0.00 C+0 HETATM 19 C UNK 0 -7.432 -3.442 -1.383 0.00 0.00 C+0 HETATM 20 C UNK 0 -6.253 -2.940 -1.937 0.00 0.00 C+0 HETATM 21 C UNK 0 -5.330 -2.272 -1.131 0.00 0.00 C+0 HETATM 22 C UNK 0 -1.080 -1.705 1.337 0.00 0.00 C+0 HETATM 23 C UNK 0 -0.050 -1.033 2.248 0.00 0.00 C+0 HETATM 24 O UNK 0 1.008 -1.932 2.599 0.00 0.00 O+0 HETATM 25 C UNK 0 0.756 -2.785 3.629 0.00 0.00 C+0 HETATM 26 C UNK 0 1.953 -3.645 3.890 0.00 0.00 C+0 HETATM 27 O UNK 0 -0.299 -2.847 4.243 0.00 0.00 O+0 HETATM 28 C UNK 0 0.394 0.130 1.320 0.00 0.00 C+0 HETATM 29 O UNK 0 0.340 -0.458 -0.045 0.00 0.00 O+0 HETATM 30 C UNK 0 -0.339 -1.734 -0.021 0.00 0.00 C+0 HETATM 31 C UNK 0 -1.226 -1.857 -1.271 0.00 0.00 C+0 HETATM 32 C UNK 0 0.730 -2.867 -0.126 0.00 0.00 C+0 HETATM 33 O UNK 0 1.441 -2.774 -1.381 0.00 0.00 O+0 HETATM 34 C UNK 0 2.398 -3.719 -1.539 0.00 0.00 C+0 HETATM 35 O UNK 0 2.684 -4.595 -0.740 0.00 0.00 O+0 HETATM 36 C UNK 0 2.977 -3.635 -2.890 0.00 0.00 C+0 HETATM 37 C UNK 0 3.043 -4.832 -3.617 0.00 0.00 C+0 HETATM 38 C UNK 0 3.576 -4.834 -4.901 0.00 0.00 C+0 HETATM 39 C UNK 0 4.035 -3.637 -5.413 0.00 0.00 C+0 HETATM 40 N UNK 0 4.002 -2.471 -4.732 0.00 0.00 N+0 HETATM 41 C UNK 0 3.483 -2.470 -3.469 0.00 0.00 C+0 HETATM 42 C UNK 0 3.558 -1.129 -2.779 0.00 0.00 C+0 HETATM 43 C UNK 0 2.470 -0.172 -3.288 0.00 0.00 C+0 HETATM 44 C UNK 0 2.808 1.328 -3.184 0.00 0.00 C+0 HETATM 45 C UNK 0 3.960 1.717 -4.113 0.00 0.00 C+0 HETATM 46 C UNK 0 3.073 1.829 -1.771 0.00 0.00 C+0 HETATM 47 O UNK 0 3.863 2.717 -1.480 0.00 0.00 O+0 HETATM 48 O UNK 0 2.241 1.232 -0.878 0.00 0.00 O+0 HETATM 49 C UNK 0 2.205 1.789 0.467 0.00 0.00 C+0 HETATM 50 C UNK 0 1.162 2.923 0.473 0.00 0.00 C+0 HETATM 51 O UNK 0 1.257 3.637 1.722 0.00 0.00 O+0 HETATM 52 C UNK 0 0.983 4.971 1.705 0.00 0.00 C+0 HETATM 53 C UNK 0 1.139 5.538 3.083 0.00 0.00 C+0 HETATM 54 O UNK 0 0.641 5.617 0.727 0.00 0.00 O+0 HETATM 55 C UNK 0 -0.262 2.343 0.243 0.00 0.00 C+0 HETATM 56 O UNK 0 -1.234 3.409 0.180 0.00 0.00 O+0 HETATM 57 C UNK 0 -1.312 4.062 -1.018 0.00 0.00 C+0 HETATM 58 C UNK 0 -2.338 5.151 -0.947 0.00 0.00 C+0 HETATM 59 O UNK 0 -0.665 3.777 -2.016 0.00 0.00 O+0 HETATM 60 C UNK 0 1.877 0.633 1.466 0.00 0.00 C+0 HETATM 61 C UNK 0 2.325 0.972 2.893 0.00 0.00 C+0 HETATM 62 O UNK 0 2.752 -0.462 1.083 0.00 0.00 O+0 HETATM 63 H UNK 0 -2.167 -0.050 5.891 0.00 0.00 H+0 HETATM 64 H UNK 0 -3.682 0.545 5.128 0.00 0.00 H+0 HETATM 65 H UNK 0 -3.037 1.339 6.579 0.00 0.00 H+0 HETATM 66 H UNK 0 -0.001 2.261 3.160 0.00 0.00 H+0 HETATM 67 H UNK 0 -1.513 2.906 2.545 0.00 0.00 H+0 HETATM 68 H UNK 0 -2.062 0.616 -0.262 0.00 0.00 H+0 HETATM 69 H UNK 0 -5.647 2.108 1.840 0.00 0.00 H+0 HETATM 70 H UNK 0 -4.808 3.553 1.178 0.00 0.00 H+0 HETATM 71 H UNK 0 -6.050 2.718 0.222 0.00 0.00 H+0 HETATM 72 H UNK 0 -2.661 -0.733 2.421 0.00 0.00 H+0 HETATM 73 H UNK 0 -6.989 -2.469 1.844 0.00 0.00 H+0 HETATM 74 H UNK 0 -8.617 -3.656 0.404 0.00 0.00 H+0 HETATM 75 H UNK 0 -8.150 -3.959 -2.015 0.00 0.00 H+0 HETATM 76 H UNK 0 -6.058 -3.062 -3.000 0.00 0.00 H+0 HETATM 77 H UNK 0 -4.429 -1.865 -1.582 0.00 0.00 H+0 HETATM 78 H UNK 0 -1.344 -2.723 1.644 0.00 0.00 H+0 HETATM 79 H UNK 0 -0.462 -0.667 3.186 0.00 0.00 H+0 HETATM 80 H UNK 0 2.815 -3.018 4.131 0.00 0.00 H+0 HETATM 81 H UNK 0 1.750 -4.298 4.744 0.00 0.00 H+0 HETATM 82 H UNK 0 2.161 -4.266 3.015 0.00 0.00 H+0 HETATM 83 H UNK 0 -1.934 -1.038 -1.390 0.00 0.00 H+0 HETATM 84 H UNK 0 -1.784 -2.799 -1.264 0.00 0.00 H+0 HETATM 85 H UNK 0 -0.629 -1.822 -2.190 0.00 0.00 H+0 HETATM 86 H UNK 0 0.237 -3.845 -0.064 0.00 0.00 H+0 HETATM 87 H UNK 0 1.490 -2.800 0.649 0.00 0.00 H+0 HETATM 88 H UNK 0 2.678 -5.760 -3.182 0.00 0.00 H+0 HETATM 89 H UNK 0 3.633 -5.747 -5.484 0.00 0.00 H+0 HETATM 90 H UNK 0 4.460 -3.578 -6.412 0.00 0.00 H+0 HETATM 91 H UNK 0 3.508 -1.235 -1.692 0.00 0.00 H+0 HETATM 92 H UNK 0 4.556 -0.724 -2.982 0.00 0.00 H+0 HETATM 93 H UNK 0 1.539 -0.379 -2.746 0.00 0.00 H+0 HETATM 94 H UNK 0 2.242 -0.386 -4.341 0.00 0.00 H+0 HETATM 95 H UNK 0 1.921 1.880 -3.524 0.00 0.00 H+0 HETATM 96 H UNK 0 4.051 2.807 -4.176 0.00 0.00 H+0 HETATM 97 H UNK 0 3.794 1.339 -5.127 0.00 0.00 H+0 HETATM 98 H UNK 0 4.922 1.337 -3.754 0.00 0.00 H+0 HETATM 99 H UNK 0 3.198 2.180 0.725 0.00 0.00 H+0 HETATM 100 H UNK 0 1.401 3.611 -0.347 0.00 0.00 H+0 HETATM 101 H UNK 0 0.401 5.089 3.753 0.00 0.00 H+0 HETATM 102 H UNK 0 2.152 5.352 3.448 0.00 0.00 H+0 HETATM 103 H UNK 0 0.975 6.619 3.052 0.00 0.00 H+0 HETATM 104 H UNK 0 -0.261 1.839 -0.734 0.00 0.00 H+0 HETATM 105 H UNK 0 -2.179 5.759 -0.053 0.00 0.00 H+0 HETATM 106 H UNK 0 -2.236 5.800 -1.821 0.00 0.00 H+0 HETATM 107 H UNK 0 -3.338 4.713 -0.939 0.00 0.00 H+0 HETATM 108 H UNK 0 1.944 1.915 3.276 0.00 0.00 H+0 HETATM 109 H UNK 0 3.420 1.039 2.937 0.00 0.00 H+0 HETATM 110 H UNK 0 2.051 0.186 3.602 0.00 0.00 H+0 HETATM 111 H UNK 0 2.475 -0.687 0.172 0.00 0.00 H+0 CONECT 1 2 63 64 65 CONECT 2 4 1 3 CONECT 3 2 CONECT 4 5 2 CONECT 5 4 6 66 67 CONECT 6 7 55 28 5 CONECT 7 6 12 8 68 CONECT 8 9 7 CONECT 9 8 10 11 CONECT 10 9 69 70 71 CONECT 11 9 CONECT 12 13 22 7 72 CONECT 13 12 14 CONECT 14 13 16 15 CONECT 15 14 CONECT 16 14 21 17 CONECT 17 16 18 73 CONECT 18 17 19 74 CONECT 19 18 20 75 CONECT 20 19 21 76 CONECT 21 16 20 77 CONECT 22 23 30 12 78 CONECT 23 22 28 24 79 CONECT 24 23 25 CONECT 25 24 26 27 CONECT 26 25 80 81 82 CONECT 27 25 CONECT 28 23 29 60 6 CONECT 29 30 28 CONECT 30 29 32 31 22 CONECT 31 30 83 84 85 CONECT 32 33 30 86 87 CONECT 33 34 32 CONECT 34 36 33 35 CONECT 35 34 CONECT 36 34 41 37 CONECT 37 36 38 88 CONECT 38 37 39 89 CONECT 39 38 40 90 CONECT 40 39 41 CONECT 41 36 42 40 CONECT 42 41 43 91 92 CONECT 43 42 44 93 94 CONECT 44 46 45 43 95 CONECT 45 44 96 97 98 CONECT 46 48 44 47 CONECT 47 46 CONECT 48 49 46 CONECT 49 60 48 50 99 CONECT 50 49 55 51 100 CONECT 51 52 50 CONECT 52 51 53 54 CONECT 53 52 101 102 103 CONECT 54 52 CONECT 55 6 50 56 104 CONECT 56 57 55 CONECT 57 56 58 59 CONECT 58 57 105 106 107 CONECT 59 57 CONECT 60 61 28 49 62 CONECT 61 60 108 109 110 CONECT 62 60 111 CONECT 63 1 CONECT 64 1 CONECT 65 1 CONECT 66 5 CONECT 67 5 CONECT 68 7 CONECT 69 10 CONECT 70 10 CONECT 71 10 CONECT 72 12 CONECT 73 17 CONECT 74 18 CONECT 75 19 CONECT 76 20 CONECT 77 21 CONECT 78 22 CONECT 79 23 CONECT 80 26 CONECT 81 26 CONECT 82 26 CONECT 83 31 CONECT 84 31 CONECT 85 31 CONECT 86 32 CONECT 87 32 CONECT 88 37 CONECT 89 38 CONECT 90 39 CONECT 91 42 CONECT 92 42 CONECT 93 43 CONECT 94 43 CONECT 95 44 CONECT 96 45 CONECT 97 45 CONECT 98 45 CONECT 99 49 CONECT 100 50 CONECT 101 53 CONECT 102 53 CONECT 103 53 CONECT 104 55 CONECT 105 58 CONECT 106 58 CONECT 107 58 CONECT 108 61 CONECT 109 61 CONECT 110 61 CONECT 111 62 MASTER 0 0 0 0 0 0 0 0 111 0 232 0 END SMILES for NP0036721 (ilicifoliunine B)[H]O[C@@]1(C([H])([H])[H])[C@@]2([H])OC(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C3=C(C([H])=C([H])C([H])=N3)C(=O)OC([H])([H])[C@@]3(O[C@@]11[C@]([H])(OC(=O)C([H])([H])[H])[C@@]3([H])[C@]([H])(OC(=O)C3=C([H])C([H])=C([H])C([H])=C3[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]1(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]2([H])OC(=O)C([H])([H])[H])C([H])([H])[H] INCHI for NP0036721 (ilicifoliunine B)InChI=1S/C43H49NO18/c1-21-16-17-29-28(15-12-18-44-29)39(52)55-19-40(7)30-31(60-38(51)27-13-10-9-11-14-27)35(58-25(5)48)42(20-54-22(2)45)36(59-26(6)49)32(56-23(3)46)34(61-37(21)50)41(8,53)43(42,62-40)33(30)57-24(4)47/h9-15,18,21,30-36,53H,16-17,19-20H2,1-8H3/t21-,30+,31-,32-,33+,34-,35+,36-,40-,41-,42+,43-/m0/s1 3D Structure for NP0036721 (ilicifoliunine B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C43H49NO18 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 867.8540 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 867.29496 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1S,3R,15S,18S,19R,20R,21R,22S,23S,24R,25R,26S)-19,20,22,25-tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0^{1,21}.0^{3,24}.0^{7,12}]hexacosa-7(12),8,10-trien-23-yl benzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1S,3R,15S,18S,19R,20R,21R,22S,23S,24R,25R,26S)-19,20,22,25-tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0^{1,21}.0^{3,24}.0^{7,12}]hexacosa-7(12),8,10-trien-23-yl benzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]O[C@@]1(C([H])([H])[H])[C@@]2([H])OC(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C3=C(C([H])=C([H])C([H])=N3)C(=O)OC([H])([H])[C@@]3(O[C@@]11[C@]([H])(OC(=O)C([H])([H])[H])[C@@]3([H])[C@]([H])(OC(=O)C3=C([H])C([H])=C([H])C([H])=C3[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]1(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]2([H])OC(=O)C([H])([H])[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C43H49NO18/c1-21-16-17-29-28(15-12-18-44-29)39(52)55-19-40(7)30-31(60-38(51)27-13-10-9-11-14-27)35(58-25(5)48)42(20-54-22(2)45)36(59-26(6)49)32(56-23(3)46)34(61-37(21)50)41(8,53)43(42,62-40)33(30)57-24(4)47/h9-15,18,21,30-36,53H,16-17,19-20H2,1-8H3/t21-,30+,31-,32-,33+,34-,35+,36-,40-,41-,42+,43-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | KQXQAVDCTYNZCX-PFNSZYJRSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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