Showing NP-Card for Brasilinolide B (NP0003209)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 00:31:54 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:45:48 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0003209 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Brasilinolide B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Brasilinolide B is found in Nocardia brasiliensis and Nocardia brasiliensis IFM 0406. It was first documented in 2000 (PMID: 10724012). Based on a literature review very few articles have been published on (1R,17Z,30S,31R,32S)-14-{7-[(4,5-dimethoxy-6-methyloxan-2-yl)oxy]-3,5-dihydroxy-4,6-dimethyloctan-2-yl}-3,9,20,22,24,28,30,31,32-nonahydroxy-13,27-dimethyl-16-oxo-11,15,34-trioxatricyclo[28.3.1.0¹⁰,¹²]Tetratriacont-17-en-5-yl 1-methyl 2-butylpropanedioate. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0003209 (Brasilinolide B)
Mrv1652307012117073D
186189 0 0 0 0 999 V2000
-6.8023 10.2584 -0.6096 C 0 0 0 0 0 0 0 0 0 0 0 0
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-7.1393 6.1011 0.7703 C 0 0 0 0 0 0 0 0 0 0 0 0
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-7.4110 5.6688 -0.5187 O 0 0 0 0 0 0 0 0 0 0 0 0
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-5.1621 4.9328 1.3299 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.0341 4.3008 0.1168 O 0 0 0 0 0 0 0 0 0 0 0 0
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14.5916 -0.2402 2.1453 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0003209 (Brasilinolide B)
RDKit 3D
186189 0 0 0 0 0 0 0 0999 V2000
-6.8023 10.2584 -0.6096 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5409 8.7276 -0.4598 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2707 8.5601 0.3040 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8602 7.1627 0.4973 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7759 6.3166 1.2764 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1393 6.1011 0.7703 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1345 6.3140 1.5432 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4110 5.6688 -0.5187 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7493 5.4796 -0.9306 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1621 4.9328 1.3299 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7959 4.3893 2.3759 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0341 4.3008 0.1168 O 0 0 0 0 0 0 0 0 0 0 0 0
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82186 1 0
M END
3D SDF for NP0003209 (Brasilinolide B)
Mrv1652307012117073D
186189 0 0 0 0 999 V2000
-6.8023 10.2584 -0.6096 C 0 0 0 0 0 0 0 0 0 0 0 0
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10.4356 1.6394 2.0489 C 0 0 2 0 0 0 0 0 0 0 0 0
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-7.0732 -1.5456 -0.5908 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4243 -0.2151 -0.5245 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8849 0.3364 0.7691 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5002 1.7995 0.6785 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.6220 2.6294 0.6752 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5987 2.0673 -0.4979 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.8901 0.0280 -0.6966 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.7134 -0.6283 0.3789 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.9091 0.2168 1.4652 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0552 -1.9331 0.7452 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.0759 -2.8985 0.8146 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9254 10.6638 0.4114 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7524 10.3170 -1.1450 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9532 10.6994 -1.1401 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4028 8.2822 -1.4596 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4323 8.3370 0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4441 9.0951 1.2993 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4392 9.1866 -0.1465 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8242 7.1957 0.9809 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6470 6.6402 -0.4837 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8406 6.6284 2.3537 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3088 4.8332 -0.1920 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7347 5.0032 -1.9356 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2358 6.4744 -0.9510 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2089 2.6445 0.9852 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6848 3.1715 -2.0026 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9560 1.8906 -0.9579 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9006 4.5766 -1.3443 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7381 4.6334 0.2030 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9675 3.6191 1.1421 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4602 2.1385 0.3067 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9789 2.9161 0.0935 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0997 5.1495 -1.4071 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4751 3.4969 -2.7639 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2088 1.1638 -3.1367 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5520 0.9608 -0.0598 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1116 -1.4529 -0.4437 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5171 -0.9500 -2.1920 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2625 -0.1275 -0.8317 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8445 0.5666 -0.5104 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7385 -0.0057 -2.8547 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2608 -2.5229 -2.0260 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2832 -1.5571 -3.6021 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5808 -2.6658 -3.1760 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3022 -1.8477 -2.8757 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1097 -3.1146 -1.1547 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7187 0.7141 -1.2338 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5448 -0.2266 -4.0673 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1290 1.3952 -3.2578 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8011 0.9713 -3.6210 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8752 -0.9759 -2.6914 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7492 1.4606 -1.2713 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9591 -0.0120 0.2189 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9071 -2.0156 0.9337 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5451 -3.0042 -0.4365 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6099 -2.3674 0.7941 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8750 0.0672 -1.1887 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9484 -1.4836 -2.9054 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7079 -2.5668 -1.7027 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9294 -2.6300 -2.0182 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0185 0.5979 -0.1349 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0495 -0.3770 -0.3820 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6617 -1.6639 0.7959 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3577 -0.2029 2.6347 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4921 0.3980 3.0631 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2402 -1.2758 2.3787 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6051 -0.1889 1.7466 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5087 2.3126 2.1518 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2810 3.9392 0.4972 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7038 2.8281 0.1529 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4891 3.2974 -1.1677 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8806 2.3961 1.4391 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2615 2.4455 3.6226 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9581 3.0040 3.6263 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5010 1.3136 4.2175 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6885 -1.5710 2.8995 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0231 -3.8877 2.3271 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8999 -4.8571 0.4002 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8262 -3.4727 0.1838 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5994 -4.2162 2.3424 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2260 -6.5324 1.9293 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0378 -5.0862 -0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9216 -6.6240 0.5273 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4492 -6.5850 2.5984 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0720 -5.2417 2.8893 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2552 -7.6385 1.7439 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0712 -7.8659 0.4314 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8251 -7.1902 -0.8349 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7266 -4.5473 0.1026 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2852 -7.1974 1.3328 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1547 -5.4005 1.2121 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7777 -6.8624 -1.2984 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0737 -6.8454 -0.0273 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0720 -4.1259 -0.1556 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9214 -4.3887 -2.9137 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6230 -5.5809 -2.6701 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3547 -3.7966 -2.3043 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4045 -4.2970 -1.7835 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9981 -5.9942 0.3349 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5783 -3.3773 0.9202 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1681 -4.1840 0.9478 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3923 -2.5692 -2.2416 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9087 0.2995 -1.3604 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9494 -0.2152 1.0082 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5640 0.2362 1.6214 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9330 2.0197 1.6025 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0712 2.6388 1.5561 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1395 1.1024 -0.8102 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1235 2.4513 -1.3927 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0457 1.1239 -0.7331 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1944 -0.3862 -1.6652 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7385 -0.8043 -0.0670 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1760 -0.3580 2.2323 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6064 -1.9268 1.7654 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7332 -2.6819 1.5216 H 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
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29 30 1 0 0 0 0
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31 33 1 0 0 0 0
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38 39 1 0 0 0 0
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40 41 1 0 0 0 0
41 42 1 0 0 0 0
40 43 1 0 0 0 0
43 44 1 0 0 0 0
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43 46 1 0 0 0 0
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46 48 1 0 0 0 0
24 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 2 0 0 0 0
50 52 1 0 0 0 0
52 53 2 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
55 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
58 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
61 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
65 67 1 0 0 0 0
67 68 1 0 0 0 0
67 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 6 0 0 0
70 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
75 77 1 0 0 0 0
73 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 1 0 0 0 0
79 81 1 0 0 0 0
81 82 1 0 0 0 0
77 13 1 0 0 0 0
21 19 1 0 0 0 0
48 38 1 0 0 0 0
81 70 1 0 0 0 0
1 83 1 0 0 0 0
1 84 1 0 0 0 0
1 85 1 0 0 0 0
2 86 1 0 0 0 0
2 87 1 0 0 0 0
3 88 1 0 0 0 0
3 89 1 0 0 0 0
4 90 1 0 0 0 0
4 91 1 0 0 0 0
5 92 1 1 0 0 0
9 93 1 0 0 0 0
9 94 1 0 0 0 0
9 95 1 0 0 0 0
13 96 1 1 0 0 0
14 97 1 0 0 0 0
14 98 1 0 0 0 0
15 99 1 0 0 0 0
15100 1 0 0 0 0
16101 1 0 0 0 0
16102 1 0 0 0 0
17103 1 1 0 0 0
18104 1 0 0 0 0
19105 1 6 0 0 0
21106 1 6 0 0 0
22107 1 1 0 0 0
23108 1 0 0 0 0
23109 1 0 0 0 0
23110 1 0 0 0 0
24111 1 1 0 0 0
25112 1 6 0 0 0
26113 1 0 0 0 0
26114 1 0 0 0 0
26115 1 0 0 0 0
27116 1 6 0 0 0
28117 1 0 0 0 0
29118 1 1 0 0 0
30119 1 0 0 0 0
30120 1 0 0 0 0
30121 1 0 0 0 0
31122 1 6 0 0 0
32123 1 0 0 0 0
33124 1 1 0 0 0
34125 1 0 0 0 0
34126 1 0 0 0 0
34127 1 0 0 0 0
35128 1 6 0 0 0
36129 1 0 0 0 0
36130 1 0 0 0 0
36131 1 0 0 0 0
38132 1 6 0 0 0
39133 1 0 0 0 0
39134 1 0 0 0 0
40135 1 1 0 0 0
42136 1 0 0 0 0
42137 1 0 0 0 0
42138 1 0 0 0 0
43139 1 1 0 0 0
45140 1 0 0 0 0
45141 1 0 0 0 0
45142 1 0 0 0 0
46143 1 6 0 0 0
47144 1 0 0 0 0
47145 1 0 0 0 0
47146 1 0 0 0 0
52147 1 0 0 0 0
53148 1 0 0 0 0
54149 1 0 0 0 0
54150 1 0 0 0 0
55151 1 1 0 0 0
56152 1 0 0 0 0
57153 1 0 0 0 0
57154 1 0 0 0 0
58155 1 1 0 0 0
59156 1 0 0 0 0
60157 1 0 0 0 0
60158 1 0 0 0 0
61159 1 6 0 0 0
62160 1 0 0 0 0
63161 1 0 0 0 0
63162 1 0 0 0 0
64163 1 0 0 0 0
64164 1 0 0 0 0
65165 1 1 0 0 0
66166 1 0 0 0 0
66167 1 0 0 0 0
66168 1 0 0 0 0
67169 1 6 0 0 0
68170 1 0 0 0 0
69171 1 0 0 0 0
69172 1 0 0 0 0
71173 1 0 0 0 0
73174 1 6 0 0 0
74175 1 0 0 0 0
74176 1 0 0 0 0
75177 1 1 0 0 0
76178 1 0 0 0 0
77179 1 0 0 0 0
77180 1 0 0 0 0
78181 1 0 0 0 0
78182 1 0 0 0 0
79183 1 6 0 0 0
80184 1 0 0 0 0
81185 1 1 0 0 0
82186 1 0 0 0 0
M END
> <DATABASE_ID>
NP0003209
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@@]([H])([C@@]([H])(C([H])([H])[H])[C@@]([H])(O[C@@]1([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(OC([H])([H])[H])[C@]([H])(OC([H])([H])[H])C1([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@]1([H])OC(=O)\C([H])=C([H])/C([H])([H])[C@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[C@]2(O[H])O[C@@]([H])(C([H])([H])[C@]([H])(O[H])[C@@]2([H])O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@]([H])(OC(=O)[C@]([H])(C(=O)OC([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(O[H])[C@]2([H])O[C@]2([H])[C@@]1([H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C59H104O23/c1-12-13-18-43(57(71)76-11)58(72)79-41-17-15-19-44(64)55-53(81-55)34(6)52(33(5)51(69)32(4)50(68)31(3)35(7)77-49-28-47(74-9)54(75-10)36(8)78-49)80-48(67)20-14-16-37(60)23-39(62)24-38(61)22-21-30(2)46(66)29-59(73)56(70)45(65)27-42(82-59)26-40(63)25-41/h14,20,30-47,49-56,60-66,68-70,73H,12-13,15-19,21-29H2,1-11H3/b20-14-/t30-,31+,32-,33-,34+,35+,36+,37+,38-,39-,40-,41-,42-,43+,44+,45+,46+,47-,49+,50+,51-,52+,53-,54+,55+,56-,59+/m1/s1
> <INCHI_KEY>
AXFOSMASHUQEMX-RNPATSBUSA-N
> <FORMULA>
C59H104O23
> <MOLECULAR_WEIGHT>
1181.458
> <EXACT_MASS>
1180.696839609
> <JCHEM_ACCEPTOR_COUNT>
20
> <JCHEM_ATOM_COUNT>
186
> <JCHEM_AVERAGE_POLARIZABILITY>
129.22956121789363
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
11
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1R,3S,5R,9S,10S,12R,13S,14S,17Z,20S,22S,24R,27R,28S,30S,31R,32S)-14-[(2R,3R,4R,5R,6R,7S)-7-{[(2S,4R,5S,6S)-4,5-dimethoxy-6-methyloxan-2-yl]oxy}-3,5-dihydroxy-4,6-dimethyloctan-2-yl]-3,9,20,22,24,28,30,31,32-nonahydroxy-13,27-dimethyl-16-oxo-11,15,34-trioxatricyclo[28.3.1.0^{10,12}]tetratriacont-17-en-5-yl 1-methyl (2S)-2-butylpropanedioate
> <ALOGPS_LOGP>
0.74
> <JCHEM_LOGP>
2.245111412000001
> <ALOGPS_LOGS>
-3.96
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.013173047052486
> <JCHEM_PKA_STRONGEST_ACIDIC>
10.947025683330837
> <JCHEM_PKA_STRONGEST_BASIC>
-2.89505614859075
> <JCHEM_POLAR_SURFACE_AREA>
360.11
> <JCHEM_REFRACTIVITY>
296.37140000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
18
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.28e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,5R,9S,10S,12R,13S,14S,17Z,20S,22S,24R,27R,28S,30S,31R,32S)-14-[(2R,3R,4R,5R,6R,7S)-7-{[(2S,4R,5S,6S)-4,5-dimethoxy-6-methyloxan-2-yl]oxy}-3,5-dihydroxy-4,6-dimethyloctan-2-yl]-3,9,20,22,24,28,30,31,32-nonahydroxy-13,27-dimethyl-16-oxo-11,15,34-trioxatricyclo[28.3.1.0^{10,12}]tetratriacont-17-en-5-yl 1-methyl (2S)-2-butylpropanedioate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0003209 (Brasilinolide B)
RDKit 3D
186189 0 0 0 0 0 0 0 0999 V2000
-6.8023 10.2584 -0.6096 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5409 8.7276 -0.4598 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2707 8.5601 0.3040 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8602 7.1627 0.4973 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7759 6.3166 1.2764 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1393 6.1011 0.7703 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1345 6.3140 1.5432 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4110 5.6688 -0.5187 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7493 5.4796 -0.9306 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1621 4.9328 1.3299 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7959 4.3893 2.3759 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0341 4.3008 0.1168 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4982 3.0261 -0.0261 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3219 2.9625 -0.9741 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2657 3.9301 -0.5083 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1288 3.1564 0.1247 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1812 3.3099 -0.5969 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4441 4.7043 -0.5999 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2456 2.7347 -1.9615 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7034 1.8259 -2.4119 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7269 1.4119 -2.1824 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7452 0.4477 -1.0688 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2952 -0.6384 -1.1689 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0958 -0.2172 -0.8063 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6482 -0.8214 -2.0632 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8704 -1.9067 -2.6999 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1078 -1.2653 -1.8943 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1257 -2.1614 -0.9006 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0283 -0.1253 -1.9360 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8232 0.5444 -3.3229 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4659 -0.4236 -1.8232 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1430 0.8899 -1.9921 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0660 -0.8615 -0.5502 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6827 -2.0901 0.1381 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5941 -0.9562 -0.8234 C 0 0 2 0 0 0 0 0 0 0 0 0
8.8216 -1.9686 -1.9114 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2958 -1.2381 0.3184 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1370 -0.1867 0.6344 C 0 0 2 0 0 0 0 0 0 0 0 0
11.6051 -0.5879 0.6039 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3838 0.2186 1.6320 C 0 0 1 0 0 0 0 0 0 0 0 0
13.7071 0.2568 1.2020 O 0 0 0 0 0 0 0 0 0 0 0 0
14.5916 -0.2402 2.1453 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0003209 (Brasilinolide B)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 -6.802 10.258 -0.610 0.00 0.00 C+0 HETATM 2 C UNK 0 -6.541 8.728 -0.460 0.00 0.00 C+0 HETATM 3 C UNK 0 -5.271 8.560 0.304 0.00 0.00 C+0 HETATM 4 C UNK 0 -4.860 7.163 0.497 0.00 0.00 C+0 HETATM 5 C UNK 0 -5.776 6.317 1.276 0.00 0.00 C+0 HETATM 6 C UNK 0 -7.139 6.101 0.770 0.00 0.00 C+0 HETATM 7 O UNK 0 -8.134 6.314 1.543 0.00 0.00 O+0 HETATM 8 O UNK 0 -7.411 5.669 -0.519 0.00 0.00 O+0 HETATM 9 C UNK 0 -8.749 5.480 -0.931 0.00 0.00 C+0 HETATM 10 C UNK 0 -5.162 4.933 1.330 0.00 0.00 C+0 HETATM 11 O UNK 0 -4.796 4.389 2.376 0.00 0.00 O+0 HETATM 12 O UNK 0 -5.034 4.301 0.117 0.00 0.00 O+0 HETATM 13 C UNK 0 -4.498 3.026 -0.026 0.00 0.00 C+0 HETATM 14 C UNK 0 -3.322 2.962 -0.974 0.00 0.00 C+0 HETATM 15 C UNK 0 -2.266 3.930 -0.508 0.00 0.00 C+0 HETATM 16 C UNK 0 -1.129 3.156 0.125 0.00 0.00 C+0 HETATM 17 C UNK 0 0.181 3.310 -0.597 0.00 0.00 C+0 HETATM 18 O UNK 0 0.444 4.704 -0.600 0.00 0.00 O+0 HETATM 19 C UNK 0 0.246 2.735 -1.962 0.00 0.00 C+0 HETATM 20 O UNK 0 -0.703 1.826 -2.412 0.00 0.00 O+0 HETATM 21 C UNK 0 0.727 1.412 -2.182 0.00 0.00 C+0 HETATM 22 C UNK 0 0.745 0.448 -1.069 0.00 0.00 C+0 HETATM 23 C UNK 0 -0.295 -0.638 -1.169 0.00 0.00 C+0 HETATM 24 C UNK 0 2.096 -0.217 -0.806 0.00 0.00 C+0 HETATM 25 C UNK 0 2.648 -0.821 -2.063 0.00 0.00 C+0 HETATM 26 C UNK 0 1.870 -1.907 -2.700 0.00 0.00 C+0 HETATM 27 C UNK 0 4.108 -1.265 -1.894 0.00 0.00 C+0 HETATM 28 O UNK 0 4.126 -2.161 -0.901 0.00 0.00 O+0 HETATM 29 C UNK 0 5.028 -0.125 -1.936 0.00 0.00 C+0 HETATM 30 C UNK 0 4.823 0.544 -3.323 0.00 0.00 C+0 HETATM 31 C UNK 0 6.466 -0.424 -1.823 0.00 0.00 C+0 HETATM 32 O UNK 0 7.143 0.890 -1.992 0.00 0.00 O+0 HETATM 33 C UNK 0 7.066 -0.862 -0.550 0.00 0.00 C+0 HETATM 34 C UNK 0 6.683 -2.090 0.138 0.00 0.00 C+0 HETATM 35 C UNK 0 8.594 -0.956 -0.823 0.00 0.00 C+0 HETATM 36 C UNK 0 8.822 -1.969 -1.911 0.00 0.00 C+0 HETATM 37 O UNK 0 9.296 -1.238 0.318 0.00 0.00 O+0 HETATM 38 C UNK 0 10.137 -0.187 0.634 0.00 0.00 C+0 HETATM 39 C UNK 0 11.605 -0.588 0.604 0.00 0.00 C+0 HETATM 40 C UNK 0 12.384 0.219 1.632 0.00 0.00 C+0 HETATM 41 O UNK 0 13.707 0.257 1.202 0.00 0.00 O+0 HETATM 42 C UNK 0 14.592 -0.240 2.145 0.00 0.00 C+0 HETATM 43 C UNK 0 11.845 1.636 1.567 0.00 0.00 C+0 HETATM 44 O UNK 0 11.852 1.981 0.214 0.00 0.00 O+0 HETATM 45 C UNK 0 12.661 3.053 -0.089 0.00 0.00 C+0 HETATM 46 C UNK 0 10.436 1.639 2.049 0.00 0.00 C+0 HETATM 47 C UNK 0 10.315 2.119 3.484 0.00 0.00 C+0 HETATM 48 O UNK 0 9.828 0.438 1.842 0.00 0.00 O+0 HETATM 49 O UNK 0 1.826 -1.159 0.192 0.00 0.00 O+0 HETATM 50 C UNK 0 1.949 -1.238 1.519 0.00 0.00 C+0 HETATM 51 O UNK 0 1.191 -0.650 2.415 0.00 0.00 O+0 HETATM 52 C UNK 0 3.013 -2.046 2.158 0.00 0.00 C+0 HETATM 53 C UNK 0 3.192 -3.320 1.880 0.00 0.00 C+0 HETATM 54 C UNK 0 2.308 -4.075 0.962 0.00 0.00 C+0 HETATM 55 C UNK 0 1.280 -4.856 1.757 0.00 0.00 C+0 HETATM 56 O UNK 0 1.999 -5.766 2.531 0.00 0.00 O+0 HETATM 57 C UNK 0 0.401 -5.693 0.835 0.00 0.00 C+0 HETATM 58 C UNK 0 -0.812 -6.090 1.653 0.00 0.00 C+0 HETATM 59 O UNK 0 -1.550 -4.999 2.071 0.00 0.00 O+0 HETATM 60 C UNK 0 -1.690 -7.085 0.944 0.00 0.00 C+0 HETATM 61 C UNK 0 -2.704 -6.471 0.027 0.00 0.00 C+0 HETATM 62 O UNK 0 -2.251 -5.249 -0.418 0.00 0.00 O+0 HETATM 63 C UNK 0 -4.074 -6.347 0.654 0.00 0.00 C+0 HETATM 64 C UNK 0 -5.164 -6.308 -0.408 0.00 0.00 C+0 HETATM 65 C UNK 0 -5.529 -4.909 -0.821 0.00 0.00 C+0 HETATM 66 C UNK 0 -5.060 -4.648 -2.235 0.00 0.00 C+0 HETATM 67 C UNK 0 -7.036 -4.664 -0.787 0.00 0.00 C+0 HETATM 68 O UNK 0 -7.651 -5.898 -0.588 0.00 0.00 O+0 HETATM 69 C UNK 0 -7.415 -3.679 0.284 0.00 0.00 C+0 HETATM 70 C UNK 0 -8.082 -2.426 -0.292 0.00 0.00 C+0 HETATM 71 O UNK 0 -8.810 -2.845 -1.398 0.00 0.00 O+0 HETATM 72 O UNK 0 -7.073 -1.546 -0.591 0.00 0.00 O+0 HETATM 73 C UNK 0 -7.424 -0.215 -0.525 0.00 0.00 C+0 HETATM 74 C UNK 0 -6.885 0.336 0.769 0.00 0.00 C+0 HETATM 75 C UNK 0 -6.500 1.800 0.679 0.00 0.00 C+0 HETATM 76 O UNK 0 -7.622 2.629 0.675 0.00 0.00 O+0 HETATM 77 C UNK 0 -5.599 2.067 -0.498 0.00 0.00 C+0 HETATM 78 C UNK 0 -8.890 0.028 -0.697 0.00 0.00 C+0 HETATM 79 C UNK 0 -9.713 -0.628 0.379 0.00 0.00 C+0 HETATM 80 O UNK 0 -9.909 0.217 1.465 0.00 0.00 O+0 HETATM 81 C UNK 0 -9.055 -1.933 0.745 0.00 0.00 C+0 HETATM 82 O UNK 0 -10.076 -2.898 0.815 0.00 0.00 O+0 HETATM 83 H UNK 0 -6.925 10.664 0.411 0.00 0.00 H+0 HETATM 84 H UNK 0 -7.752 10.317 -1.145 0.00 0.00 H+0 HETATM 85 H UNK 0 -5.953 10.699 -1.140 0.00 0.00 H+0 HETATM 86 H UNK 0 -6.403 8.282 -1.460 0.00 0.00 H+0 HETATM 87 H UNK 0 -7.432 8.337 0.020 0.00 0.00 H+0 HETATM 88 H UNK 0 -5.444 9.095 1.299 0.00 0.00 H+0 HETATM 89 H UNK 0 -4.439 9.187 -0.147 0.00 0.00 H+0 HETATM 90 H UNK 0 -3.824 7.196 0.981 0.00 0.00 H+0 HETATM 91 H UNK 0 -4.647 6.640 -0.484 0.00 0.00 H+0 HETATM 92 H UNK 0 -5.841 6.628 2.354 0.00 0.00 H+0 HETATM 93 H UNK 0 -9.309 4.833 -0.192 0.00 0.00 H+0 HETATM 94 H UNK 0 -8.735 5.003 -1.936 0.00 0.00 H+0 HETATM 95 H UNK 0 -9.236 6.474 -0.951 0.00 0.00 H+0 HETATM 96 H UNK 0 -4.209 2.644 0.985 0.00 0.00 H+0 HETATM 97 H UNK 0 -3.685 3.172 -2.003 0.00 0.00 H+0 HETATM 98 H UNK 0 -2.956 1.891 -0.958 0.00 0.00 H+0 HETATM 99 H UNK 0 -1.901 4.577 -1.344 0.00 0.00 H+0 HETATM 100 H UNK 0 -2.738 4.633 0.203 0.00 0.00 H+0 HETATM 101 H UNK 0 -0.968 3.619 1.142 0.00 0.00 H+0 HETATM 102 H UNK 0 -1.460 2.139 0.307 0.00 0.00 H+0 HETATM 103 H UNK 0 0.979 2.916 0.094 0.00 0.00 H+0 HETATM 104 H UNK 0 0.100 5.149 -1.407 0.00 0.00 H+0 HETATM 105 H UNK 0 0.475 3.497 -2.764 0.00 0.00 H+0 HETATM 106 H UNK 0 1.209 1.164 -3.137 0.00 0.00 H+0 HETATM 107 H UNK 0 0.552 0.961 -0.060 0.00 0.00 H+0 HETATM 108 H UNK 0 -0.112 -1.453 -0.444 0.00 0.00 H+0 HETATM 109 H UNK 0 -0.517 -0.950 -2.192 0.00 0.00 H+0 HETATM 110 H UNK 0 -1.262 -0.128 -0.832 0.00 0.00 H+0 HETATM 111 H UNK 0 2.845 0.567 -0.510 0.00 0.00 H+0 HETATM 112 H UNK 0 2.739 -0.006 -2.855 0.00 0.00 H+0 HETATM 113 H UNK 0 1.261 -2.523 -2.026 0.00 0.00 H+0 HETATM 114 H UNK 0 1.283 -1.557 -3.602 0.00 0.00 H+0 HETATM 115 H UNK 0 2.581 -2.666 -3.176 0.00 0.00 H+0 HETATM 116 H UNK 0 4.302 -1.848 -2.876 0.00 0.00 H+0 HETATM 117 H UNK 0 4.110 -3.115 -1.155 0.00 0.00 H+0 HETATM 118 H UNK 0 4.719 0.714 -1.234 0.00 0.00 H+0 HETATM 119 H UNK 0 4.545 -0.227 -4.067 0.00 0.00 H+0 HETATM 120 H UNK 0 4.129 1.395 -3.258 0.00 0.00 H+0 HETATM 121 H UNK 0 5.801 0.971 -3.621 0.00 0.00 H+0 HETATM 122 H UNK 0 6.875 -0.976 -2.691 0.00 0.00 H+0 HETATM 123 H UNK 0 6.749 1.461 -1.271 0.00 0.00 H+0 HETATM 124 H UNK 0 6.959 -0.012 0.219 0.00 0.00 H+0 HETATM 125 H UNK 0 5.907 -2.016 0.934 0.00 0.00 H+0 HETATM 126 H UNK 0 6.545 -3.004 -0.437 0.00 0.00 H+0 HETATM 127 H UNK 0 7.610 -2.367 0.794 0.00 0.00 H+0 HETATM 128 H UNK 0 8.875 0.067 -1.189 0.00 0.00 H+0 HETATM 129 H UNK 0 8.948 -1.484 -2.905 0.00 0.00 H+0 HETATM 130 H UNK 0 9.708 -2.567 -1.703 0.00 0.00 H+0 HETATM 131 H UNK 0 7.929 -2.630 -2.018 0.00 0.00 H+0 HETATM 132 H UNK 0 10.018 0.598 -0.135 0.00 0.00 H+0 HETATM 133 H UNK 0 12.050 -0.377 -0.382 0.00 0.00 H+0 HETATM 134 H UNK 0 11.662 -1.664 0.796 0.00 0.00 H+0 HETATM 135 H UNK 0 12.358 -0.203 2.635 0.00 0.00 H+0 HETATM 136 H UNK 0 14.492 0.398 3.063 0.00 0.00 H+0 HETATM 137 H UNK 0 14.240 -1.276 2.379 0.00 0.00 H+0 HETATM 138 H UNK 0 15.605 -0.189 1.747 0.00 0.00 H+0 HETATM 139 H UNK 0 12.509 2.313 2.152 0.00 0.00 H+0 HETATM 140 H UNK 0 12.281 3.939 0.497 0.00 0.00 H+0 HETATM 141 H UNK 0 13.704 2.828 0.153 0.00 0.00 H+0 HETATM 142 H UNK 0 12.489 3.297 -1.168 0.00 0.00 H+0 HETATM 143 H UNK 0 9.881 2.396 1.439 0.00 0.00 H+0 HETATM 144 H UNK 0 9.261 2.446 3.623 0.00 0.00 H+0 HETATM 145 H UNK 0 10.958 3.004 3.626 0.00 0.00 H+0 HETATM 146 H UNK 0 10.501 1.314 4.218 0.00 0.00 H+0 HETATM 147 H UNK 0 3.688 -1.571 2.900 0.00 0.00 H+0 HETATM 148 H UNK 0 4.023 -3.888 2.327 0.00 0.00 H+0 HETATM 149 H UNK 0 2.900 -4.857 0.400 0.00 0.00 H+0 HETATM 150 H UNK 0 1.826 -3.473 0.184 0.00 0.00 H+0 HETATM 151 H UNK 0 0.599 -4.216 2.342 0.00 0.00 H+0 HETATM 152 H UNK 0 2.226 -6.532 1.929 0.00 0.00 H+0 HETATM 153 H UNK 0 0.038 -5.086 -0.017 0.00 0.00 H+0 HETATM 154 H UNK 0 0.922 -6.624 0.527 0.00 0.00 H+0 HETATM 155 H UNK 0 -0.449 -6.585 2.598 0.00 0.00 H+0 HETATM 156 H UNK 0 -2.072 -5.242 2.889 0.00 0.00 H+0 HETATM 157 H UNK 0 -2.255 -7.638 1.744 0.00 0.00 H+0 HETATM 158 H UNK 0 -1.071 -7.866 0.431 0.00 0.00 H+0 HETATM 159 H UNK 0 -2.825 -7.190 -0.835 0.00 0.00 H+0 HETATM 160 H UNK 0 -2.727 -4.547 0.103 0.00 0.00 H+0 HETATM 161 H UNK 0 -4.285 -7.197 1.333 0.00 0.00 H+0 HETATM 162 H UNK 0 -4.155 -5.401 1.212 0.00 0.00 H+0 HETATM 163 H UNK 0 -4.778 -6.862 -1.298 0.00 0.00 H+0 HETATM 164 H UNK 0 -6.074 -6.845 -0.027 0.00 0.00 H+0 HETATM 165 H UNK 0 -5.072 -4.126 -0.156 0.00 0.00 H+0 HETATM 166 H UNK 0 -5.921 -4.389 -2.914 0.00 0.00 H+0 HETATM 167 H UNK 0 -4.623 -5.581 -2.670 0.00 0.00 H+0 HETATM 168 H UNK 0 -4.355 -3.797 -2.304 0.00 0.00 H+0 HETATM 169 H UNK 0 -7.404 -4.297 -1.784 0.00 0.00 H+0 HETATM 170 H UNK 0 -7.998 -5.994 0.335 0.00 0.00 H+0 HETATM 171 H UNK 0 -6.578 -3.377 0.920 0.00 0.00 H+0 HETATM 172 H UNK 0 -8.168 -4.184 0.948 0.00 0.00 H+0 HETATM 173 H UNK 0 -8.392 -2.569 -2.242 0.00 0.00 H+0 HETATM 174 H UNK 0 -6.909 0.300 -1.360 0.00 0.00 H+0 HETATM 175 H UNK 0 -5.949 -0.215 1.008 0.00 0.00 H+0 HETATM 176 H UNK 0 -7.564 0.236 1.621 0.00 0.00 H+0 HETATM 177 H UNK 0 -5.933 2.020 1.603 0.00 0.00 H+0 HETATM 178 H UNK 0 -8.071 2.639 1.556 0.00 0.00 H+0 HETATM 179 H UNK 0 -5.139 1.102 -0.810 0.00 0.00 H+0 HETATM 180 H UNK 0 -6.123 2.451 -1.393 0.00 0.00 H+0 HETATM 181 H UNK 0 -9.046 1.124 -0.733 0.00 0.00 H+0 HETATM 182 H UNK 0 -9.194 -0.386 -1.665 0.00 0.00 H+0 HETATM 183 H UNK 0 -10.739 -0.804 -0.067 0.00 0.00 H+0 HETATM 184 H UNK 0 -10.176 -0.358 2.232 0.00 0.00 H+0 HETATM 185 H UNK 0 -8.606 -1.927 1.765 0.00 0.00 H+0 HETATM 186 H UNK 0 -10.733 -2.682 1.522 0.00 0.00 H+0 CONECT 1 2 83 84 85 CONECT 2 1 3 86 87 CONECT 3 2 4 88 89 CONECT 4 3 5 90 91 CONECT 5 4 6 10 92 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 CONECT 9 8 93 94 95 CONECT 10 5 11 12 CONECT 11 10 CONECT 12 10 13 CONECT 13 12 14 77 96 CONECT 14 13 15 97 98 CONECT 15 14 16 99 100 CONECT 16 15 17 101 102 CONECT 17 16 18 19 103 CONECT 18 17 104 CONECT 19 17 20 21 105 CONECT 20 19 21 CONECT 21 20 22 19 106 CONECT 22 21 23 24 107 CONECT 23 22 108 109 110 CONECT 24 22 25 49 111 CONECT 25 24 26 27 112 CONECT 26 25 113 114 115 CONECT 27 25 28 29 116 CONECT 28 27 117 CONECT 29 27 30 31 118 CONECT 30 29 119 120 121 CONECT 31 29 32 33 122 CONECT 32 31 123 CONECT 33 31 34 35 124 CONECT 34 33 125 126 127 CONECT 35 33 36 37 128 CONECT 36 35 129 130 131 CONECT 37 35 38 CONECT 38 37 39 48 132 CONECT 39 38 40 133 134 CONECT 40 39 41 43 135 CONECT 41 40 42 CONECT 42 41 136 137 138 CONECT 43 40 44 46 139 CONECT 44 43 45 CONECT 45 44 140 141 142 CONECT 46 43 47 48 143 CONECT 47 46 144 145 146 CONECT 48 46 38 CONECT 49 24 50 CONECT 50 49 51 52 CONECT 51 50 CONECT 52 50 53 147 CONECT 53 52 54 148 CONECT 54 53 55 149 150 CONECT 55 54 56 57 151 CONECT 56 55 152 CONECT 57 55 58 153 154 CONECT 58 57 59 60 155 CONECT 59 58 156 CONECT 60 58 61 157 158 CONECT 61 60 62 63 159 CONECT 62 61 160 CONECT 63 61 64 161 162 CONECT 64 63 65 163 164 CONECT 65 64 66 67 165 CONECT 66 65 166 167 168 CONECT 67 65 68 69 169 CONECT 68 67 170 CONECT 69 67 70 171 172 CONECT 70 69 71 72 81 CONECT 71 70 173 CONECT 72 70 73 CONECT 73 72 74 78 174 CONECT 74 73 75 175 176 CONECT 75 74 76 77 177 CONECT 76 75 178 CONECT 77 75 13 179 180 CONECT 78 73 79 181 182 CONECT 79 78 80 81 183 CONECT 80 79 184 CONECT 81 79 82 70 185 CONECT 82 81 186 CONECT 83 1 CONECT 84 1 CONECT 85 1 CONECT 86 2 CONECT 87 2 CONECT 88 3 CONECT 89 3 CONECT 90 4 CONECT 91 4 CONECT 92 5 CONECT 93 9 CONECT 94 9 CONECT 95 9 CONECT 96 13 CONECT 97 14 CONECT 98 14 CONECT 99 15 CONECT 100 15 CONECT 101 16 CONECT 102 16 CONECT 103 17 CONECT 104 18 CONECT 105 19 CONECT 106 21 CONECT 107 22 CONECT 108 23 CONECT 109 23 CONECT 110 23 CONECT 111 24 CONECT 112 25 CONECT 113 26 CONECT 114 26 CONECT 115 26 CONECT 116 27 CONECT 117 28 CONECT 118 29 CONECT 119 30 CONECT 120 30 CONECT 121 30 CONECT 122 31 CONECT 123 32 CONECT 124 33 CONECT 125 34 CONECT 126 34 CONECT 127 34 CONECT 128 35 CONECT 129 36 CONECT 130 36 CONECT 131 36 CONECT 132 38 CONECT 133 39 CONECT 134 39 CONECT 135 40 CONECT 136 42 CONECT 137 42 CONECT 138 42 CONECT 139 43 CONECT 140 45 CONECT 141 45 CONECT 142 45 CONECT 143 46 CONECT 144 47 CONECT 145 47 CONECT 146 47 CONECT 147 52 CONECT 148 53 CONECT 149 54 CONECT 150 54 CONECT 151 55 CONECT 152 56 CONECT 153 57 CONECT 154 57 CONECT 155 58 CONECT 156 59 CONECT 157 60 CONECT 158 60 CONECT 159 61 CONECT 160 62 CONECT 161 63 CONECT 162 63 CONECT 163 64 CONECT 164 64 CONECT 165 65 CONECT 166 66 CONECT 167 66 CONECT 168 66 CONECT 169 67 CONECT 170 68 CONECT 171 69 CONECT 172 69 CONECT 173 71 CONECT 174 73 CONECT 175 74 CONECT 176 74 CONECT 177 75 CONECT 178 76 CONECT 179 77 CONECT 180 77 CONECT 181 78 CONECT 182 78 CONECT 183 79 CONECT 184 80 CONECT 185 81 CONECT 186 82 MASTER 0 0 0 0 0 0 0 0 186 0 378 0 END SMILES for NP0003209 (Brasilinolide B)[H]O[C@@]([H])([C@@]([H])(C([H])([H])[H])[C@@]([H])(O[C@@]1([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(OC([H])([H])[H])[C@]([H])(OC([H])([H])[H])C1([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@]1([H])OC(=O)\C([H])=C([H])/C([H])([H])[C@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[C@]2(O[H])O[C@@]([H])(C([H])([H])[C@]([H])(O[H])[C@@]2([H])O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@]([H])(OC(=O)[C@]([H])(C(=O)OC([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(O[H])[C@]2([H])O[C@]2([H])[C@@]1([H])C([H])([H])[H] INCHI for NP0003209 (Brasilinolide B)InChI=1S/C59H104O23/c1-12-13-18-43(57(71)76-11)58(72)79-41-17-15-19-44(64)55-53(81-55)34(6)52(33(5)51(69)32(4)50(68)31(3)35(7)77-49-28-47(74-9)54(75-10)36(8)78-49)80-48(67)20-14-16-37(60)23-39(62)24-38(61)22-21-30(2)46(66)29-59(73)56(70)45(65)27-42(82-59)26-40(63)25-41/h14,20,30-47,49-56,60-66,68-70,73H,12-13,15-19,21-29H2,1-11H3/b20-14-/t30-,31+,32-,33-,34+,35+,36+,37+,38-,39-,40-,41-,42-,43+,44+,45+,46+,47-,49+,50+,51-,52+,53-,54+,55+,56-,59+/m1/s1 3D Structure for NP0003209 (Brasilinolide B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1R,3S,5R,9S,10S,12R,13S,14S,17Z,20S,22S,24R,27R,28S,30S,31R,32S)-14-[(2R,3R,4R,5R,6R,7S)-7-{[(2S,4R,5S,6S)-4,5-dimethoxy-6-methyloxan-2-yl]oxy}-3,5-dihydroxy-4,6-dimethyloctan-2-yl]-3,9,20,22,24,28,30,31,32-nonahydroxy-13,27-dimethyl-16-oxo-11,15,34-trioxatricyclo[28.3.1.0^{10,12}]tetratriacont-17-en-5-yl 1-methyl (2S)-2-butylpropanedioate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1R,3S,5R,9S,10S,12R,13S,14S,17Z,20S,22S,24R,27R,28S,30S,31R,32S)-14-[(2R,3R,4R,5R,6R,7S)-7-{[(2S,4R,5S,6S)-4,5-dimethoxy-6-methyloxan-2-yl]oxy}-3,5-dihydroxy-4,6-dimethyloctan-2-yl]-3,9,20,22,24,28,30,31,32-nonahydroxy-13,27-dimethyl-16-oxo-11,15,34-trioxatricyclo[28.3.1.0^{10,12}]tetratriacont-17-en-5-yl 1-methyl (2S)-2-butylpropanedioate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCC(C(=O)OC)C(=O)OC1CCCC(O)C2OC2C(C)C(OC(=O)\C=C/CC(O)CC(O)CC(O)CCC(C)C(O)C[C@]2(O)O[C@@H](C[C@H](O)[C@H]2O)CC(O)C1)C(C)C(O)C(C)C(O)C(C)C(C)OC1CC(OC)C(OC)C(C)O1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C59H104O23/c1-12-13-18-43(57(71)76-11)58(72)79-41-17-15-19-44(64)55-53(81-55)34(6)52(33(5)51(69)32(4)50(68)31(3)35(7)77-49-28-47(74-9)54(75-10)36(8)78-49)80-48(67)20-14-16-37(60)23-39(62)24-38(61)22-21-30(2)46(66)29-59(73)56(70)45(65)27-42(82-59)26-40(63)25-41/h14,20,30-47,49-56,60-66,68-70,73H,12-13,15-19,21-29H2,1-11H3/b20-14-/t30?,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?,42-,43?,44?,45+,46?,47?,49?,50?,51?,52?,53?,54?,55?,56-,59+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | AXFOSMASHUQEMX-RNPATSBUSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA006183 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78445667 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139584822 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| General References |
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