Showing NP-Card for 2alpha-hydroxy-28-[(alpha-L-rhamnopyranosyl)oxy]lup-20(29)-en-3b-yl O-alp+ (NP0040891)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 22:56:06 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:15:05 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0040891 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | 2alpha-hydroxy-28-[(alpha-L-rhamnopyranosyl)oxy]lup-20(29)-en-3b-yl O-alp+ | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 2alpha-hydroxy-28-[(alpha-L-rhamnopyranosyl)oxy]lup-20(29)-en-3b-yl O-alp+ is found in Stryphnodendron fissuratum. 2alpha-hydroxy-28-[(alpha-L-rhamnopyranosyl)oxy]lup-20(29)-en-3b-yl O-alp+ was first documented in 2011 (Yokosuka, A., et al.). Based on a literature review very few articles have been published on 3beta-[[2-O-[4-O-(alpha-L-Arabinopyranosyl)-beta-D-xylopyranosyl]-4-O-(beta-D-xylopyranosyl)-beta-D-glucopyranosyl]oxy]-28-[(alpha-L-rhamnopyranosyl)oxy]-5alpha-lupa-20(29)-ene-2alpha-ol. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0040891 (2alpha-hydroxy-28-[(alpha-L-rhamnopyranosyl)oxy]lup-20(29)-en-3b-yl O-alp+)
Mrv1652306212100563D
175184 0 0 0 0 999 V2000
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M END
3D MOL for NP0040891 (2alpha-hydroxy-28-[(alpha-L-rhamnopyranosyl)oxy]lup-20(29)-en-3b-yl O-alp+)
RDKit 3D
175184 0 0 0 0 0 0 0 0999 V2000
1.1372 -4.9997 6.5131 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.3720 0.4563 -5.6293 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6636 0.2923 -5.0359 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5686 1.3277 -5.4158 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.0329 3.6705 -5.4224 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3826 4.6792 -4.4690 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2814 5.5827 -4.3435 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5483 6.6593 -3.4409 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7246 7.5068 -3.9266 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4428 8.1094 -5.1998 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9561 6.6197 -4.0999 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0219 7.3689 -4.7055 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6500 5.3999 -4.9751 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7898 4.5223 -4.9379 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7055 2.9706 -5.5285 C 0 0 2 0 0 0 0 0 0 0 0 0
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4.0243 -4.1934 -10.4134 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3078 -5.9359 -11.7499 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0451 -4.8808 -10.7072 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5916 -6.2997 -9.0175 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0688 -1.8675 -7.3570 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0602 -1.2506 -6.0130 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7639 -2.0079 -4.4341 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4470 0.3840 -6.7213 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7188 1.3077 -6.5029 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5437 1.1007 -4.9704 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0394 2.7129 -3.8431 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5942 4.2021 -3.5027 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7318 6.2554 -2.4387 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6393 7.2679 -3.4007 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9349 8.3238 -3.2287 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5479 8.4936 -5.1605 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3238 6.2876 -3.1217 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5882 7.9278 -5.3848 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5222 5.6982 -6.0230 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5572 5.0880 -5.1558 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7780 3.1482 -6.6088 H 0 0 0 0 0 0 0 0 0 0 0 0
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61 60 1 0
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42 49 1 0
73 75 1 0
49 47 1 0
22 23 1 6
18 16 1 0
27117 1 6
16 14 1 0
7 8 1 1
14 12 1 0
31 32 1 0
8 9 1 0
12 11 1 0
11 10 1 0
10 18 1 0
10 9 1 0
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35 53 1 0
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51 40 1 0
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73 76 1 0
4 2 1 0
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2 1 2 3
28 76 1 0
2 3 1 0
45 46 1 0
81175 1 6
47 48 1 0
76167 1 1
49 50 1 0
42 41 1 0
28 27 1 0
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27 79 1 0
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55 71 1 0
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55 54 1 0
24112 1 1
18 19 1 0
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62149 1 0
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50140 1 0
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47137 1 1
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44133 1 0
44134 1 0
52142 1 0
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14 99 1 1
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30121 1 0
30122 1 0
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78170 1 0
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72160 1 0
55144 1 6
58147 1 1
69157 1 6
70158 1 0
71159 1 1
57145 1 0
57146 1 0
M END
3D SDF for NP0040891 (2alpha-hydroxy-28-[(alpha-L-rhamnopyranosyl)oxy]lup-20(29)-en-3b-yl O-alp+)
Mrv1652306212100563D
175184 0 0 0 0 999 V2000
1.1372 -4.9997 6.5131 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1664 -4.7218 6.6906 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1829 -5.8321 6.7367 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6398 -3.2893 6.8742 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0825 -3.0116 8.3382 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4254 -2.2664 8.2571 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4281 -1.6473 6.8504 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5350 -0.3681 6.8512 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1231 0.6206 7.7035 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3444 1.8095 7.7692 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0955 1.6117 8.4467 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2563 1.1795 9.8083 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1386 0.9329 10.3739 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0185 2.2261 10.6325 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2727 1.7564 11.9590 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3491 2.5671 9.9508 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9428 3.6743 10.6538 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1381 2.9239 8.4767 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4381 4.1855 8.4139 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8316 -1.3167 6.3176 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7955 -0.9728 4.8137 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0847 -2.0429 3.9077 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.5131 -3.8935 -6.8109 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5605 -4.2710 -8.2014 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6592 -3.7391 -8.9479 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2976 -2.4744 -9.5004 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3712 -1.8912 -10.2413 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7528 -2.7626 -11.4369 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8815 -2.2162 -12.1197 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0753 -4.1812 -10.9642 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2831 -5.0254 -12.1083 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9438 -4.7286 -10.0962 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3237 -6.0237 -9.6025 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5057 -2.3651 -6.5677 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8764 -1.9119 -6.7096 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0333 -1.9309 -5.1852 C 0 0 1 0 0 0 0 0 0 0 0 0
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0.3720 0.4563 -5.6293 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6636 0.2923 -5.0359 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5686 1.3277 -5.4158 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0957 2.7019 -4.9394 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0329 3.6705 -5.4224 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3826 4.6792 -4.4690 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2814 5.5827 -4.3435 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5483 6.6593 -3.4409 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7246 7.5068 -3.9266 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4428 8.1094 -5.1998 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9561 6.6197 -4.0999 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0219 7.3689 -4.7055 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6500 5.3999 -4.9751 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7898 4.5223 -4.9379 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7055 2.9706 -5.5285 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1162 4.1627 -4.9803 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2541 1.8126 -5.2438 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4746 2.0527 -5.9665 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5506 -1.9850 -2.1293 C 0 0 2 0 0 0 0 0 0 0 0 0
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-3.2407 -0.5803 -2.6976 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.0058 -0.8472 0.1842 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1471 -1.1209 1.6843 C 0 0 2 0 0 0 0 0 0 0 0 0
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-1.9550 -0.2019 2.4456 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8571 -2.8367 6.0339 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8897 -4.2173 6.4878 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4907 -6.0191 6.3889 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8012 -5.7611 7.6364 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.7079 -6.8193 6.7478 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.7371 1.8504 10.3531 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.6714 0.1970 9.7615 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.0394 2.7129 -3.8431 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5942 4.2021 -3.5027 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7318 6.2554 -2.4387 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6393 7.2679 -3.4007 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.3238 6.2876 -3.1217 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5882 7.9278 -5.3848 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.5572 5.0880 -5.1558 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7780 3.1482 -6.6088 H 0 0 0 0 0 0 0 0 0 0 0 0
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78 79 1 0 0 0 0
27 79 1 0 0 0 0
60 59 1 0 0 0 0
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24112 1 1 0 0 0
18 19 1 0 0 0 0
35 34 1 0 0 0 0
68156 1 0 0 0 0
60148 1 1 0 0 0
63151 1 1 0 0 0
64152 1 0 0 0 0
65153 1 1 0 0 0
66154 1 0 0 0 0
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62150 1 0 0 0 0
50140 1 0 0 0 0
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48138 1 0 0 0 0
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44134 1 0 0 0 0
52142 1 0 0 0 0
19104 1 0 0 0 0
18103 1 6 0 0 0
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13 98 1 0 0 0 0
10 94 1 6 0 0 0
14 99 1 1 0 0 0
15100 1 0 0 0 0
16101 1 6 0 0 0
17102 1 0 0 0 0
31123 1 6 0 0 0
33125 1 6 0 0 0
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30122 1 0 0 0 0
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25113 1 0 0 0 0
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20105 1 0 0 0 0
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57145 1 0 0 0 0
57146 1 0 0 0 0
M END
> <DATABASE_ID>
NP0040891
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(O[H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])([H])[C@]3([H])[C@@]5([H])[C@]([H])(C(=C([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]5(C([H])([H])O[C@]5([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]5([H])O[H])C([H])([H])C([H])([H])[C@@]43C([H])([H])[H])C2(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[C@]2([H])OC([H])([H])[C@@]([H])(O[C@]3([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]1([H])O[C@]1([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C57H94O24/c1-23(2)25-11-14-57(22-75-51-43(70)39(66)35(62)24(3)76-51)16-15-55(7)26(34(25)57)9-10-33-54(6)17-27(59)47(53(4,5)32(54)12-13-56(33,55)8)81-52-46(44(71)45(30(18-58)77-52)79-49-41(68)37(64)29(61)20-73-49)80-50-42(69)38(65)31(21-74-50)78-48-40(67)36(63)28(60)19-72-48/h24-52,58-71H,1,9-22H2,2-8H3/t24-,25-,26+,27+,28-,29+,30+,31+,32-,33+,34+,35-,36-,37-,38-,39+,40+,41+,42+,43+,44-,45+,46+,47-,48-,49-,50-,51+,52-,54-,55+,56+,57+/m0/s1
> <INCHI_KEY>
QFLMMULMKFNWNT-KKXUOCSGSA-N
> <FORMULA>
C57H94O24
> <MOLECULAR_WEIGHT>
1163.355
> <EXACT_MASS>
1162.613503907
> <JCHEM_ACCEPTOR_COUNT>
24
> <JCHEM_ATOM_COUNT>
175
> <JCHEM_AVERAGE_POLARIZABILITY>
124.71642354656224
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
14
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,3R,4R,5R,6S)-2-{[(1R,2R,5S,8R,9R,10R,13R,14R,16R,17R,19R)-17-{[(2R,3R,4S,5S,6R)-3-{[(2S,3R,4R,5R)-3,4-dihydroxy-5-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-16-hydroxy-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-5-yl]methoxy}-6-methyloxane-3,4,5-triol
> <ALOGPS_LOGP>
-0.42
> <JCHEM_LOGP>
-0.8238917183333366
> <ALOGPS_LOGS>
-2.95
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.086217087030635
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.677126191045456
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6726867617828463
> <JCHEM_POLAR_SURFACE_AREA>
375.52000000000004
> <JCHEM_REFRACTIVITY>
276.67980000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
13
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.30e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4R,5R,6S)-2-{[(1R,2R,5S,8R,9R,10R,13R,14R,16R,17R,19R)-17-{[(2R,3R,4S,5S,6R)-3-{[(2S,3R,4R,5R)-3,4-dihydroxy-5-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-16-hydroxy-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-5-yl]methoxy}-6-methyloxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0040891 (2alpha-hydroxy-28-[(alpha-L-rhamnopyranosyl)oxy]lup-20(29)-en-3b-yl O-alp+)
RDKit 3D
175184 0 0 0 0 0 0 0 0999 V2000
1.1372 -4.9997 6.5131 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.6398 -3.2893 6.8742 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0825 -3.0116 8.3382 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.5350 -0.3681 6.8512 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1231 0.6206 7.7035 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3444 1.8095 7.7692 C 0 0 2 0 0 0 0 0 0 0 0 0
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-0.2563 1.1795 9.8083 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1386 0.9329 10.3739 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0185 2.2261 10.6325 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2727 1.7564 11.9590 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.5131 -3.8935 -6.8109 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5605 -4.2710 -8.2014 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6592 -3.7391 -8.9479 C 0 0 2 0 0 0 0 0 0 0 0 0
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2.3712 -1.8912 -10.2413 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7528 -2.7626 -11.4369 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8815 -2.2162 -12.1197 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0753 -4.1812 -10.9642 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2831 -5.0254 -12.1083 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9438 -4.7286 -10.0962 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3237 -6.0237 -9.6025 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5057 -2.3651 -6.5677 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8764 -1.9119 -6.7096 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0333 -1.9309 -5.1852 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5103 -0.5683 -5.1723 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3720 0.4563 -5.6293 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6636 0.2923 -5.0359 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5686 1.3277 -5.4158 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0957 2.7019 -4.9394 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0329 3.6705 -5.4224 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3826 4.6792 -4.4690 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2814 5.5827 -4.3435 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5483 6.6593 -3.4409 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7246 7.5068 -3.9266 C 0 0 2 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0040891 (2alpha-hydroxy-28-[(alpha-L-rhamnopyranosyl)oxy]lup-20(29)-en-3b-yl O-alp+)HEADER PROTEIN 21-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 21-JUN-21 0 HETATM 1 C UNK 0 1.137 -5.000 6.513 0.00 0.00 C+0 HETATM 2 C UNK 0 -0.166 -4.722 6.691 0.00 0.00 C+0 HETATM 3 C UNK 0 -1.183 -5.832 6.737 0.00 0.00 C+0 HETATM 4 C UNK 0 -0.640 -3.289 6.874 0.00 0.00 C+0 HETATM 5 C UNK 0 -1.083 -3.012 8.338 0.00 0.00 C+0 HETATM 6 C UNK 0 -2.425 -2.266 8.257 0.00 0.00 C+0 HETATM 7 C UNK 0 -2.428 -1.647 6.850 0.00 0.00 C+0 HETATM 8 C UNK 0 -1.535 -0.368 6.851 0.00 0.00 C+0 HETATM 9 O UNK 0 -2.123 0.621 7.704 0.00 0.00 O+0 HETATM 10 C UNK 0 -1.344 1.810 7.769 0.00 0.00 C+0 HETATM 11 O UNK 0 -0.096 1.612 8.447 0.00 0.00 O+0 HETATM 12 C UNK 0 -0.256 1.180 9.808 0.00 0.00 C+0 HETATM 13 C UNK 0 1.139 0.933 10.374 0.00 0.00 C+0 HETATM 14 C UNK 0 -1.018 2.226 10.633 0.00 0.00 C+0 HETATM 15 O UNK 0 -1.273 1.756 11.959 0.00 0.00 O+0 HETATM 16 C UNK 0 -2.349 2.567 9.951 0.00 0.00 C+0 HETATM 17 O UNK 0 -2.943 3.674 10.654 0.00 0.00 O+0 HETATM 18 C UNK 0 -2.138 2.924 8.477 0.00 0.00 C+0 HETATM 19 O UNK 0 -1.438 4.186 8.414 0.00 0.00 O+0 HETATM 20 C UNK 0 -3.832 -1.317 6.318 0.00 0.00 C+0 HETATM 21 C UNK 0 -3.796 -0.973 4.814 0.00 0.00 C+0 HETATM 22 C UNK 0 -3.085 -2.043 3.908 0.00 0.00 C+0 HETATM 23 C UNK 0 -4.056 -3.275 3.897 0.00 0.00 C+0 HETATM 24 C UNK 0 -1.692 -2.455 4.547 0.00 0.00 C+0 HETATM 25 C UNK 0 -0.975 -3.515 3.702 0.00 0.00 C+0 HETATM 26 C UNK 0 -0.784 -3.075 2.247 0.00 0.00 C+0 HETATM 27 C UNK 0 -2.103 -2.642 1.567 0.00 0.00 C+0 HETATM 28 C UNK 0 -1.997 -2.451 -0.014 0.00 0.00 C+0 HETATM 29 C UNK 0 -0.912 -1.416 -0.394 0.00 0.00 C+0 HETATM 30 C UNK 0 -1.569 -3.828 -0.646 0.00 0.00 C+0 HETATM 31 C UNK 0 -2.319 -4.255 -1.918 0.00 0.00 C+0 HETATM 32 O UNK 0 -3.499 -4.984 -1.567 0.00 0.00 O+0 HETATM 33 C UNK 0 -2.680 -3.082 -2.843 0.00 0.00 C+0 HETATM 34 O UNK 0 -1.462 -2.517 -3.342 0.00 0.00 O+0 HETATM 35 C UNK 0 -1.218 -2.805 -4.724 0.00 0.00 C+0 HETATM 36 O UNK 0 -0.921 -4.188 -4.859 0.00 0.00 O+0 HETATM 37 C UNK 0 -0.748 -4.548 -6.232 0.00 0.00 C+0 HETATM 38 C UNK 0 -0.661 -6.079 -6.283 0.00 0.00 C+0 HETATM 39 O UNK 0 -1.847 -6.648 -5.728 0.00 0.00 O+0 HETATM 40 C UNK 0 0.513 -3.894 -6.811 0.00 0.00 C+0 HETATM 41 O UNK 0 0.561 -4.271 -8.201 0.00 0.00 O+0 HETATM 42 C UNK 0 1.659 -3.739 -8.948 0.00 0.00 C+0 HETATM 43 O UNK 0 1.298 -2.474 -9.500 0.00 0.00 O+0 HETATM 44 C UNK 0 2.371 -1.891 -10.241 0.00 0.00 C+0 HETATM 45 C UNK 0 2.753 -2.763 -11.437 0.00 0.00 C+0 HETATM 46 O UNK 0 3.882 -2.216 -12.120 0.00 0.00 O+0 HETATM 47 C UNK 0 3.075 -4.181 -10.964 0.00 0.00 C+0 HETATM 48 O UNK 0 3.283 -5.025 -12.108 0.00 0.00 O+0 HETATM 49 C UNK 0 1.944 -4.729 -10.096 0.00 0.00 C+0 HETATM 50 O UNK 0 2.324 -6.024 -9.602 0.00 0.00 O+0 HETATM 51 C UNK 0 0.506 -2.365 -6.568 0.00 0.00 C+0 HETATM 52 O UNK 0 1.876 -1.912 -6.710 0.00 0.00 O+0 HETATM 53 C UNK 0 -0.033 -1.931 -5.185 0.00 0.00 C+0 HETATM 54 O UNK 0 -0.510 -0.568 -5.172 0.00 0.00 O+0 HETATM 55 C UNK 0 0.372 0.456 -5.629 0.00 0.00 C+0 HETATM 56 O UNK 0 1.664 0.292 -5.036 0.00 0.00 O+0 HETATM 57 C UNK 0 2.569 1.328 -5.416 0.00 0.00 C+0 HETATM 58 C UNK 0 2.096 2.702 -4.939 0.00 0.00 C+0 HETATM 59 O UNK 0 3.033 3.671 -5.422 0.00 0.00 O+0 HETATM 60 C UNK 0 3.383 4.679 -4.469 0.00 0.00 C+0 HETATM 61 O UNK 0 2.281 5.583 -4.343 0.00 0.00 O+0 HETATM 62 C UNK 0 2.548 6.659 -3.441 0.00 0.00 C+0 HETATM 63 C UNK 0 3.725 7.507 -3.927 0.00 0.00 C+0 HETATM 64 O UNK 0 3.443 8.109 -5.200 0.00 0.00 O+0 HETATM 65 C UNK 0 4.956 6.620 -4.100 0.00 0.00 C+0 HETATM 66 O UNK 0 6.022 7.369 -4.705 0.00 0.00 O+0 HETATM 67 C UNK 0 4.650 5.400 -4.975 0.00 0.00 C+0 HETATM 68 O UNK 0 5.790 4.522 -4.938 0.00 0.00 O+0 HETATM 69 C UNK 0 0.706 2.971 -5.529 0.00 0.00 C+0 HETATM 70 O UNK 0 0.116 4.163 -4.980 0.00 0.00 O+0 HETATM 71 C UNK 0 -0.254 1.813 -5.244 0.00 0.00 C+0 HETATM 72 O UNK 0 -1.475 2.053 -5.966 0.00 0.00 O+0 HETATM 73 C UNK 0 -3.551 -1.985 -2.129 0.00 0.00 C+0 HETATM 74 C UNK 0 -5.039 -2.265 -2.495 0.00 0.00 C+0 HETATM 75 C UNK 0 -3.241 -0.580 -2.698 0.00 0.00 C+0 HETATM 76 C UNK 0 -3.416 -2.064 -0.557 0.00 0.00 C+0 HETATM 77 C UNK 0 -4.006 -0.847 0.184 0.00 0.00 C+0 HETATM 78 C UNK 0 -4.147 -1.121 1.684 0.00 0.00 C+0 HETATM 79 C UNK 0 -2.819 -1.499 2.394 0.00 0.00 C+0 HETATM 80 C UNK 0 -1.955 -0.202 2.446 0.00 0.00 C+0 HETATM 81 C UNK 0 -1.857 -2.837 6.034 0.00 0.00 C+0 HETATM 82 H UNK 0 1.890 -4.217 6.488 0.00 0.00 H+0 HETATM 83 H UNK 0 1.491 -6.019 6.389 0.00 0.00 H+0 HETATM 84 H UNK 0 -1.801 -5.761 7.636 0.00 0.00 H+0 HETATM 85 H UNK 0 -1.837 -5.796 5.860 0.00 0.00 H+0 HETATM 86 H UNK 0 -0.708 -6.819 6.748 0.00 0.00 H+0 HETATM 87 H UNK 0 0.199 -2.618 6.643 0.00 0.00 H+0 HETATM 88 H UNK 0 -1.185 -3.914 8.949 0.00 0.00 H+0 HETATM 89 H UNK 0 -0.332 -2.382 8.832 0.00 0.00 H+0 HETATM 90 H UNK 0 -3.244 -2.990 8.363 0.00 0.00 H+0 HETATM 91 H UNK 0 -2.534 -1.536 9.064 0.00 0.00 H+0 HETATM 92 H UNK 0 -1.437 0.058 5.849 0.00 0.00 H+0 HETATM 93 H UNK 0 -0.525 -0.586 7.210 0.00 0.00 H+0 HETATM 94 H UNK 0 -1.104 2.150 6.755 0.00 0.00 H+0 HETATM 95 H UNK 0 -0.789 0.221 9.828 0.00 0.00 H+0 HETATM 96 H UNK 0 1.737 1.850 10.353 0.00 0.00 H+0 HETATM 97 H UNK 0 1.098 0.563 11.402 0.00 0.00 H+0 HETATM 98 H UNK 0 1.671 0.197 9.761 0.00 0.00 H+0 HETATM 99 H UNK 0 -0.418 3.139 10.731 0.00 0.00 H+0 HETATM 100 H UNK 0 -1.945 2.365 12.326 0.00 0.00 H+0 HETATM 101 H UNK 0 -3.044 1.725 10.050 0.00 0.00 H+0 HETATM 102 H UNK 0 -2.623 4.479 10.195 0.00 0.00 H+0 HETATM 103 H UNK 0 -3.111 3.077 7.998 0.00 0.00 H+0 HETATM 104 H UNK 0 -0.482 3.981 8.389 0.00 0.00 H+0 HETATM 105 H UNK 0 -4.511 -2.160 6.485 0.00 0.00 H+0 HETATM 106 H UNK 0 -4.271 -0.477 6.869 0.00 0.00 H+0 HETATM 107 H UNK 0 -4.827 -0.822 4.473 0.00 0.00 H+0 HETATM 108 H UNK 0 -3.314 0.002 4.720 0.00 0.00 H+0 HETATM 109 H UNK 0 -5.042 -3.010 3.504 0.00 0.00 H+0 HETATM 110 H UNK 0 -4.250 -3.668 4.898 0.00 0.00 H+0 HETATM 111 H UNK 0 -3.686 -4.121 3.316 0.00 0.00 H+0 HETATM 112 H UNK 0 -1.031 -1.584 4.533 0.00 0.00 H+0 HETATM 113 H UNK 0 -1.513 -4.469 3.732 0.00 0.00 H+0 HETATM 114 H UNK 0 0.021 -3.706 4.113 0.00 0.00 H+0 HETATM 115 H UNK 0 -0.050 -2.263 2.227 0.00 0.00 H+0 HETATM 116 H UNK 0 -0.321 -3.907 1.706 0.00 0.00 H+0 HETATM 117 H UNK 0 -2.764 -3.514 1.647 0.00 0.00 H+0 HETATM 118 H UNK 0 -0.017 -1.508 0.226 0.00 0.00 H+0 HETATM 119 H UNK 0 -1.258 -0.385 -0.330 0.00 0.00 H+0 HETATM 120 H UNK 0 -0.560 -1.542 -1.420 0.00 0.00 H+0 HETATM 121 H UNK 0 -1.693 -4.635 0.087 0.00 0.00 H+0 HETATM 122 H UNK 0 -0.494 -3.802 -0.871 0.00 0.00 H+0 HETATM 123 H UNK 0 -1.678 -4.960 -2.460 0.00 0.00 H+0 HETATM 124 H UNK 0 -3.221 -5.755 -1.042 0.00 0.00 H+0 HETATM 125 H UNK 0 -3.264 -3.487 -3.681 0.00 0.00 H+0 HETATM 126 H UNK 0 -2.117 -2.542 -5.299 0.00 0.00 H+0 HETATM 127 H UNK 0 -1.642 -4.245 -6.794 0.00 0.00 H+0 HETATM 128 H UNK 0 0.183 -6.445 -5.689 0.00 0.00 H+0 HETATM 129 H UNK 0 -0.557 -6.448 -7.307 0.00 0.00 H+0 HETATM 130 H UNK 0 -1.999 -6.177 -4.886 0.00 0.00 H+0 HETATM 131 H UNK 0 1.398 -4.321 -6.320 0.00 0.00 H+0 HETATM 132 H UNK 0 2.545 -3.665 -8.305 0.00 0.00 H+0 HETATM 133 H UNK 0 2.048 -0.904 -10.590 0.00 0.00 H+0 HETATM 134 H UNK 0 3.230 -1.717 -9.581 0.00 0.00 H+0 HETATM 135 H UNK 0 1.922 -2.797 -12.153 0.00 0.00 H+0 HETATM 136 H UNK 0 4.145 -2.902 -12.766 0.00 0.00 H+0 HETATM 137 H UNK 0 4.024 -4.193 -10.413 0.00 0.00 H+0 HETATM 138 H UNK 0 3.308 -5.936 -11.750 0.00 0.00 H+0 HETATM 139 H UNK 0 1.045 -4.881 -10.707 0.00 0.00 H+0 HETATM 140 H UNK 0 1.592 -6.300 -9.018 0.00 0.00 H+0 HETATM 141 H UNK 0 -0.069 -1.867 -7.357 0.00 0.00 H+0 HETATM 142 H UNK 0 2.060 -1.251 -6.013 0.00 0.00 H+0 HETATM 143 H UNK 0 0.764 -2.008 -4.434 0.00 0.00 H+0 HETATM 144 H UNK 0 0.447 0.384 -6.721 0.00 0.00 H+0 HETATM 145 H UNK 0 2.719 1.308 -6.503 0.00 0.00 H+0 HETATM 146 H UNK 0 3.544 1.101 -4.970 0.00 0.00 H+0 HETATM 147 H UNK 0 2.039 2.713 -3.843 0.00 0.00 H+0 HETATM 148 H UNK 0 3.594 4.202 -3.503 0.00 0.00 H+0 HETATM 149 H UNK 0 2.732 6.255 -2.439 0.00 0.00 H+0 HETATM 150 H UNK 0 1.639 7.268 -3.401 0.00 0.00 H+0 HETATM 151 H UNK 0 3.935 8.324 -3.229 0.00 0.00 H+0 HETATM 152 H UNK 0 2.548 8.494 -5.160 0.00 0.00 H+0 HETATM 153 H UNK 0 5.324 6.288 -3.122 0.00 0.00 H+0 HETATM 154 H UNK 0 5.588 7.928 -5.385 0.00 0.00 H+0 HETATM 155 H UNK 0 4.522 5.698 -6.023 0.00 0.00 H+0 HETATM 156 H UNK 0 6.557 5.088 -5.156 0.00 0.00 H+0 HETATM 157 H UNK 0 0.778 3.148 -6.609 0.00 0.00 H+0 HETATM 158 H UNK 0 0.825 4.843 -4.983 0.00 0.00 H+0 HETATM 159 H UNK 0 -0.524 1.804 -4.180 0.00 0.00 H+0 HETATM 160 H UNK 0 -1.735 2.962 -5.721 0.00 0.00 H+0 HETATM 161 H UNK 0 -5.368 -3.246 -2.136 0.00 0.00 H+0 HETATM 162 H UNK 0 -5.713 -1.515 -2.070 0.00 0.00 H+0 HETATM 163 H UNK 0 -5.187 -2.246 -3.581 0.00 0.00 H+0 HETATM 164 H UNK 0 -2.233 -0.239 -2.451 0.00 0.00 H+0 HETATM 165 H UNK 0 -3.943 0.174 -2.325 0.00 0.00 H+0 HETATM 166 H UNK 0 -3.328 -0.576 -3.791 0.00 0.00 H+0 HETATM 167 H UNK 0 -4.066 -2.901 -0.256 0.00 0.00 H+0 HETATM 168 H UNK 0 -3.413 0.055 0.012 0.00 0.00 H+0 HETATM 169 H UNK 0 -5.008 -0.622 -0.198 0.00 0.00 H+0 HETATM 170 H UNK 0 -4.882 -1.925 1.784 0.00 0.00 H+0 HETATM 171 H UNK 0 -4.594 -0.239 2.160 0.00 0.00 H+0 HETATM 172 H UNK 0 -2.439 0.589 3.024 0.00 0.00 H+0 HETATM 173 H UNK 0 -0.962 -0.356 2.871 0.00 0.00 H+0 HETATM 174 H UNK 0 -1.801 0.245 1.467 0.00 0.00 H+0 HETATM 175 H UNK 0 -2.581 -3.658 6.084 0.00 0.00 H+0 CONECT 1 2 82 83 CONECT 2 4 1 3 CONECT 3 2 84 85 86 CONECT 4 5 81 2 87 CONECT 5 6 4 88 89 CONECT 6 7 5 90 91 CONECT 7 20 8 81 6 CONECT 8 7 9 92 93 CONECT 9 8 10 CONECT 10 11 18 9 94 CONECT 11 12 10 CONECT 12 14 11 13 95 CONECT 13 12 96 97 98 CONECT 14 16 12 15 99 CONECT 15 14 100 CONECT 16 18 14 17 101 CONECT 17 16 102 CONECT 18 16 10 19 103 CONECT 19 18 104 CONECT 20 21 7 105 106 CONECT 21 22 20 107 108 CONECT 22 79 24 21 23 CONECT 23 22 109 110 111 CONECT 24 25 22 81 112 CONECT 25 24 26 113 114 CONECT 26 27 25 115 116 CONECT 27 26 117 28 79 CONECT 28 29 30 76 27 CONECT 29 28 118 119 120 CONECT 30 31 28 121 122 CONECT 31 32 33 30 123 CONECT 32 31 124 CONECT 33 31 34 73 125 CONECT 34 33 35 CONECT 35 53 36 34 126 CONECT 36 37 35 CONECT 37 40 36 38 127 CONECT 38 37 39 128 129 CONECT 39 38 130 CONECT 40 51 37 41 131 CONECT 41 40 42 CONECT 42 49 43 41 132 CONECT 43 44 42 CONECT 44 45 43 133 134 CONECT 45 47 44 46 135 CONECT 46 45 136 CONECT 47 49 45 48 137 CONECT 48 47 138 CONECT 49 42 47 50 139 CONECT 50 49 140 CONECT 51 53 40 52 141 CONECT 52 51 142 CONECT 53 35 51 54 143 CONECT 54 53 55 CONECT 55 71 56 54 144 CONECT 56 57 55 CONECT 57 58 56 145 146 CONECT 58 69 57 59 147 CONECT 59 60 58 CONECT 60 67 61 59 148 CONECT 61 62 60 CONECT 62 63 61 149 150 CONECT 63 65 62 64 151 CONECT 64 63 152 CONECT 65 67 63 66 153 CONECT 66 65 154 CONECT 67 60 65 68 155 CONECT 68 67 156 CONECT 69 71 58 70 157 CONECT 70 69 158 CONECT 71 55 69 72 159 CONECT 72 71 160 CONECT 73 74 75 33 76 CONECT 74 73 161 162 163 CONECT 75 73 164 165 166 CONECT 76 73 28 167 77 CONECT 77 76 78 168 169 CONECT 78 77 79 170 171 CONECT 79 22 80 78 27 CONECT 80 79 172 173 174 CONECT 81 24 7 4 175 CONECT 82 1 CONECT 83 1 CONECT 84 3 CONECT 85 3 CONECT 86 3 CONECT 87 4 CONECT 88 5 CONECT 89 5 CONECT 90 6 CONECT 91 6 CONECT 92 8 CONECT 93 8 CONECT 94 10 CONECT 95 12 CONECT 96 13 CONECT 97 13 CONECT 98 13 CONECT 99 14 CONECT 100 15 CONECT 101 16 CONECT 102 17 CONECT 103 18 CONECT 104 19 CONECT 105 20 CONECT 106 20 CONECT 107 21 CONECT 108 21 CONECT 109 23 CONECT 110 23 CONECT 111 23 CONECT 112 24 CONECT 113 25 CONECT 114 25 CONECT 115 26 CONECT 116 26 CONECT 117 27 CONECT 118 29 CONECT 119 29 CONECT 120 29 CONECT 121 30 CONECT 122 30 CONECT 123 31 CONECT 124 32 CONECT 125 33 CONECT 126 35 CONECT 127 37 CONECT 128 38 CONECT 129 38 CONECT 130 39 CONECT 131 40 CONECT 132 42 CONECT 133 44 CONECT 134 44 CONECT 135 45 CONECT 136 46 CONECT 137 47 CONECT 138 48 CONECT 139 49 CONECT 140 50 CONECT 141 51 CONECT 142 52 CONECT 143 53 CONECT 144 55 CONECT 145 57 CONECT 146 57 CONECT 147 58 CONECT 148 60 CONECT 149 62 CONECT 150 62 CONECT 151 63 CONECT 152 64 CONECT 153 65 CONECT 154 66 CONECT 155 67 CONECT 156 68 CONECT 157 69 CONECT 158 70 CONECT 159 71 CONECT 160 72 CONECT 161 74 CONECT 162 74 CONECT 163 74 CONECT 164 75 CONECT 165 75 CONECT 166 75 CONECT 167 76 CONECT 168 77 CONECT 169 77 CONECT 170 78 CONECT 171 78 CONECT 172 80 CONECT 173 80 CONECT 174 80 CONECT 175 81 MASTER 0 0 0 0 0 0 0 0 175 0 368 0 END 3D PDB for NP0040891 (2alpha-hydroxy-28-[(alpha-L-rhamnopyranosyl)oxy]lup-20(29)-en-3b-yl O-alp+)SMILES for NP0040891 (2alpha-hydroxy-28-[(alpha-L-rhamnopyranosyl)oxy]lup-20(29)-en-3b-yl O-alp+)[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(O[H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])([H])[C@]3([H])[C@@]5([H])[C@]([H])(C(=C([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]5(C([H])([H])O[C@]5([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]5([H])O[H])C([H])([H])C([H])([H])[C@@]43C([H])([H])[H])C2(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[C@]2([H])OC([H])([H])[C@@]([H])(O[C@]3([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]1([H])O[C@]1([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H] INCHI for NP0040891 (2alpha-hydroxy-28-[(alpha-L-rhamnopyranosyl)oxy]lup-20(29)-en-3b-yl O-alp+)InChI=1S/C57H94O24/c1-23(2)25-11-14-57(22-75-51-43(70)39(66)35(62)24(3)76-51)16-15-55(7)26(34(25)57)9-10-33-54(6)17-27(59)47(53(4,5)32(54)12-13-56(33,55)8)81-52-46(44(71)45(30(18-58)77-52)79-49-41(68)37(64)29(61)20-73-49)80-50-42(69)38(65)31(21-74-50)78-48-40(67)36(63)28(60)19-72-48/h24-52,58-71H,1,9-22H2,2-8H3/t24-,25-,26+,27+,28-,29+,30+,31+,32-,33+,34+,35-,36-,37-,38-,39+,40+,41+,42+,43+,44-,45+,46+,47-,48-,49-,50-,51+,52-,54-,55+,56+,57+/m0/s1 Structure for NP0040891 (2alpha-hydroxy-28-[(alpha-L-rhamnopyranosyl)oxy]lup-20(29)-en-3b-yl O-alp+)
3D Structure for NP0040891 (2alpha-hydroxy-28-[(alpha-L-rhamnopyranosyl)oxy]lup-20(29)-en-3b-yl O-alp+) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C57H94O24 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1163.3550 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1162.61350 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R,3R,4R,5R,6S)-2-{[(1R,2R,5S,8R,9R,10R,13R,14R,16R,17R,19R)-17-{[(2R,3R,4S,5S,6R)-3-{[(2S,3R,4R,5R)-3,4-dihydroxy-5-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-16-hydroxy-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-5-yl]methoxy}-6-methyloxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R,3R,4R,5R,6S)-2-{[(1R,2R,5S,8R,9R,10R,13R,14R,16R,17R,19R)-17-{[(2R,3R,4S,5S,6R)-3-{[(2S,3R,4R,5R)-3,4-dihydroxy-5-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-16-hydroxy-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-5-yl]methoxy}-6-methyloxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(O[H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])([H])[C@]3([H])[C@@]5([H])[C@]([H])(C(=C([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]5(C([H])([H])O[C@]5([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]5([H])O[H])C([H])([H])C([H])([H])[C@@]43C([H])([H])[H])C2(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[C@]2([H])OC([H])([H])[C@@]([H])(O[C@]3([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]1([H])O[C@]1([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C57H94O24/c1-23(2)25-11-14-57(22-75-51-43(70)39(66)35(62)24(3)76-51)16-15-55(7)26(34(25)57)9-10-33-54(6)17-27(59)47(53(4,5)32(54)12-13-56(33,55)8)81-52-46(44(71)45(30(18-58)77-52)79-49-41(68)37(64)29(61)20-73-49)80-50-42(69)38(65)31(21-74-50)78-48-40(67)36(63)28(60)19-72-48/h24-52,58-71H,1,9-22H2,2-8H3/t24-,25-,26+,27+,28-,29+,30+,31+,32-,33+,34+,35-,36-,37-,38-,39+,40+,41+,42+,43+,44-,45+,46+,47-,48-,49-,50-,51+,52-,54-,55+,56+,57+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | QFLMMULMKFNWNT-KKXUOCSGSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 101439876 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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