Showing NP-Card for 3-Methoxyshancigusin I (NP0138660)
Record Information | ||||||||||||||||
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Version | 1.0 | |||||||||||||||
Created at | 2022-06-29 17:39:47 UTC | |||||||||||||||
Updated at | 2022-06-29 17:39:47 UTC | |||||||||||||||
NP-MRD ID | NP0138660 | |||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||
Natural Product Identification | ||||||||||||||||
Common Name | 3-Methoxyshancigusin I | |||||||||||||||
Description | Not Available | |||||||||||||||
Structure | MOL for NP0138660 (3-Methoxyshancigusin I)Mrv1652306292219392D 44 47 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -1.6500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8592 -1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5737 -1.6500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5737 -2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8592 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1447 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -1.6500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8579 -2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5724 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2868 -2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2868 -1.6500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5724 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 18 21 1 0 0 0 0 22 21 1 1 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 22 27 1 0 0 0 0 26 28 1 1 0 0 0 28 29 1 0 0 0 0 25 30 1 6 0 0 0 24 31 1 1 0 0 0 23 32 1 6 0 0 0 4 33 1 0 0 0 0 34 33 1 1 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 34 39 1 0 0 0 0 38 40 1 1 0 0 0 40 41 1 0 0 0 0 37 42 1 6 0 0 0 36 43 1 1 0 0 0 35 44 1 6 0 0 0 M END 3D MOL for NP0138660 (3-Methoxyshancigusin I)RDKit 3D 80 83 0 0 0 0 0 0 0 0999 V2000 3.9841 1.0476 -2.4936 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6926 0.4286 -1.4536 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2424 0.4118 -0.1289 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0299 1.0409 0.1744 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5587 1.0452 1.4563 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3108 1.6766 1.8119 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5197 2.3103 0.9722 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 2.9045 1.4598 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4524 3.5048 0.6472 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1027 2.8288 2.7862 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2749 3.3801 3.2997 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4310 2.7620 2.5902 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1595 3.4899 1.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2253 2.9431 1.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6410 1.6134 1.2059 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7178 1.1698 0.4845 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2639 -0.1032 0.5369 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.1514 -0.6794 -0.7302 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0990 -1.6498 -0.9425 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.7217 -2.3843 -2.2384 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4697 -2.9256 -2.0343 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4292 -0.9528 -1.2229 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.4927 -1.8246 -1.2235 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5960 0.1638 -0.2056 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.1595 1.3838 -0.7513 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7136 -0.0999 0.9937 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.0588 -1.2825 1.6458 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9051 0.9025 2.1206 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8162 1.4598 2.8062 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3165 0.4154 2.4154 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5017 -0.1998 2.1206 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0194 -0.2237 0.8032 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1951 -0.8586 0.6290 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9258 -1.0564 -0.5097 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2398 -2.4276 -0.5723 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0185 -2.7765 -1.6360 C 0 0 2 0 0 0 0 0 0 0 0 0 9.0661 -3.7645 -1.1469 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3538 -4.8704 -0.6360 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6002 -1.6460 -2.4056 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7077 -1.2429 -3.4099 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0477 -0.4912 -1.5568 C 0 0 2 0 0 0 0 0 0 0 0 0 10.4193 -0.5214 -1.2980 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3018 -0.3836 -0.2638 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0358 0.9453 0.0123 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8522 2.1093 -2.2518 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6153 0.9419 -3.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9986 0.5272 -2.6299 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5149 1.5047 -0.6488 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9767 1.6380 2.8559 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7851 2.3838 -0.0484 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3462 4.4781 3.1756 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2924 3.1537 4.3876 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8424 4.5290 1.5138 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7819 3.5520 0.2831 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6783 -0.7371 1.2223 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1672 -2.4253 -0.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5032 -3.1737 -2.3678 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7533 -1.6522 -3.0788 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3830 -3.8683 -2.3342 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3216 -0.4858 -2.2272 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0010 -1.7171 -0.3787 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6474 0.2871 0.1183 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9434 1.9232 -1.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9180 0.7183 1.7205 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5902 -1.3014 2.5157 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1888 -0.1294 2.3103 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2679 0.8550 3.5192 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9595 0.4023 3.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0724 -0.6885 2.9103 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5489 -0.6904 -1.4595 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3631 -3.3618 -2.3468 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7164 -3.3343 -0.3865 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5929 -4.1381 -2.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9856 -5.4924 -0.1836 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5064 -2.0252 -2.9461 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9477 -0.3545 -3.7675 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8470 0.4382 -2.1468 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7845 0.3976 -1.1949 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7900 -0.8796 0.5844 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2789 1.1524 0.9424 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 32 2 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 36 39 1 0 39 40 1 0 39 41 1 0 41 42 1 0 41 43 1 0 43 44 1 0 32 31 1 0 31 30 2 0 30 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 19 22 1 0 22 23 1 0 22 24 1 0 24 25 1 0 24 26 1 0 26 27 1 0 15 28 1 0 28 29 2 0 5 4 2 0 4 3 1 0 43 34 1 0 29 12 1 0 26 17 1 0 1 45 1 0 1 46 1 0 1 47 1 0 34 70 1 6 36 71 1 6 37 72 1 0 37 73 1 0 38 74 1 0 39 75 1 6 40 76 1 0 41 77 1 6 42 78 1 0 43 79 1 1 44 80 1 0 31 69 1 0 30 68 1 0 6 49 1 0 7 50 1 0 11 51 1 0 11 52 1 0 13 53 1 0 14 54 1 0 17 55 1 1 19 56 1 1 20 57 1 0 20 58 1 0 21 59 1 0 22 60 1 6 23 61 1 0 24 62 1 1 25 63 1 0 26 64 1 1 27 65 1 0 28 66 1 0 29 67 1 0 4 48 1 0 M END 3D SDF for NP0138660 (3-Methoxyshancigusin I)Mrv1652306292219392D 44 47 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -1.6500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8592 -1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5737 -1.6500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5737 -2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8592 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1447 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -1.6500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8579 -2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5724 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2868 -2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2868 -1.6500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5724 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 18 21 1 0 0 0 0 22 21 1 1 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 22 27 1 0 0 0 0 26 28 1 1 0 0 0 28 29 1 0 0 0 0 25 30 1 6 0 0 0 24 31 1 1 0 0 0 23 32 1 6 0 0 0 4 33 1 0 0 0 0 34 33 1 1 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 34 39 1 0 0 0 0 38 40 1 1 0 0 0 40 41 1 0 0 0 0 37 42 1 6 0 0 0 36 43 1 1 0 0 0 35 44 1 6 0 0 0 M END > <DATABASE_ID> NP0138660 > <DATABASE_NAME> NP-MRD > <SMILES> COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=CC(\C=C\C(=O)OCC2=CC=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C2)=C1 > <INCHI_IDENTIFIER> InChI=1S/C29H36O15/c1-39-18-10-14(4-8-17(18)42-29-27(38)25(36)23(34)20(12-31)44-29)5-9-21(32)40-13-15-2-6-16(7-3-15)41-28-26(37)24(35)22(33)19(11-30)43-28/h2-10,19-20,22-31,33-38H,11-13H2,1H3/b9-5+/t19-,20-,22-,23-,24+,25+,26-,27-,28-,29-/m1/s1 > <INCHI_KEY> OHEHXCOAADLDFL-JMTVWKGYSA-N > <FORMULA> C29H36O15 > <MOLECULAR_WEIGHT> 624.592 > <EXACT_MASS> 624.205420459 > <JCHEM_ACCEPTOR_COUNT> 14 > <JCHEM_ATOM_COUNT> 80 > <JCHEM_AVERAGE_POLARIZABILITY> 62.39133004392054 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 8 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl (2E)-3-(3-methoxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoate > <ALOGPS_LOGP> -0.21 > <JCHEM_LOGP> -1.061151329000001 > <ALOGPS_LOGS> -3.00 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 12.421256053650804 > <JCHEM_PKA_STRONGEST_ACIDIC> 11.899048335513205 > <JCHEM_PKA_STRONGEST_BASIC> -2.981092343686494 > <JCHEM_POLAR_SURFACE_AREA> 234.28999999999996 > <JCHEM_REFRACTIVITY> 147.15540000000001 > <JCHEM_ROTATABLE_BOND_COUNT> 12 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 6.18e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> (4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl (2E)-3-(3-methoxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoate > <JCHEM_VEBER_RULE> 0 $$$$ PDB for NP0138660 (3-Methoxyshancigusin I)HEADER PROTEIN 29-JUN-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 29-JUN-22 0 HETATM 1 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 2 O UNK 0 -1.334 -0.770 0.000 0.00 0.00 O+0 HETATM 3 C UNK 0 -1.334 -2.310 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -2.667 -3.080 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -2.667 -4.620 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -1.334 -5.390 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 0.000 -4.620 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 0.000 -3.080 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 1.334 -5.390 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 2.667 -4.620 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 4.001 -5.390 0.000 0.00 0.00 C+0 HETATM 12 O UNK 0 4.001 -6.930 0.000 0.00 0.00 O+0 HETATM 13 O UNK 0 5.335 -4.620 0.000 0.00 0.00 O+0 HETATM 14 C UNK 0 6.668 -5.390 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 8.002 -4.620 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 8.002 -3.080 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 9.336 -2.310 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 10.669 -3.080 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 10.669 -4.620 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 9.336 -5.390 0.000 0.00 0.00 C+0 HETATM 21 O UNK 0 12.003 -2.310 0.000 0.00 0.00 O+0 HETATM 22 C UNK 0 13.337 -3.080 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 14.670 -2.310 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 16.004 -3.080 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 16.004 -4.620 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 14.670 -5.390 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 13.337 -4.620 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 14.670 -6.930 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 16.004 -7.700 0.000 0.00 0.00 O+0 HETATM 30 O UNK 0 17.338 -5.390 0.000 0.00 0.00 O+0 HETATM 31 O UNK 0 17.338 -2.310 0.000 0.00 0.00 O+0 HETATM 32 O UNK 0 14.670 -0.770 0.000 0.00 0.00 O+0 HETATM 33 O UNK 0 -4.001 -2.310 0.000 0.00 0.00 O+0 HETATM 34 C UNK 0 -5.335 -3.080 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -5.335 -4.620 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -6.668 -5.390 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -8.002 -4.620 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -8.002 -3.080 0.000 0.00 0.00 C+0 HETATM 39 O UNK 0 -6.668 -2.310 0.000 0.00 0.00 O+0 HETATM 40 C UNK 0 -9.336 -2.310 0.000 0.00 0.00 C+0 HETATM 41 O UNK 0 -9.336 -0.770 0.000 0.00 0.00 O+0 HETATM 42 O UNK 0 -9.336 -5.390 0.000 0.00 0.00 O+0 HETATM 43 O UNK 0 -6.668 -6.930 0.000 0.00 0.00 O+0 HETATM 44 O UNK 0 -4.001 -5.390 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 CONECT 3 2 4 8 CONECT 4 3 5 33 CONECT 5 4 6 CONECT 6 5 7 CONECT 7 6 8 9 CONECT 8 7 3 CONECT 9 7 10 CONECT 10 9 11 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 14 CONECT 14 13 15 CONECT 15 14 16 20 CONECT 16 15 17 CONECT 17 16 18 CONECT 18 17 19 21 CONECT 19 18 20 CONECT 20 19 15 CONECT 21 18 22 CONECT 22 21 23 27 CONECT 23 22 24 32 CONECT 24 23 25 31 CONECT 25 24 26 30 CONECT 26 25 27 28 CONECT 27 26 22 CONECT 28 26 29 CONECT 29 28 CONECT 30 25 CONECT 31 24 CONECT 32 23 CONECT 33 4 34 CONECT 34 33 35 39 CONECT 35 34 36 44 CONECT 36 35 37 43 CONECT 37 36 38 42 CONECT 38 37 39 40 CONECT 39 38 34 CONECT 40 38 41 CONECT 41 40 CONECT 42 37 CONECT 43 36 CONECT 44 35 MASTER 0 0 0 0 0 0 0 0 44 0 94 0 END SMILES for NP0138660 (3-Methoxyshancigusin I)COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=CC(\C=C\C(=O)OCC2=CC=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C2)=C1 INCHI for NP0138660 (3-Methoxyshancigusin I)InChI=1S/C29H36O15/c1-39-18-10-14(4-8-17(18)42-29-27(38)25(36)23(34)20(12-31)44-29)5-9-21(32)40-13-15-2-6-16(7-3-15)41-28-26(37)24(35)22(33)19(11-30)43-28/h2-10,19-20,22-31,33-38H,11-13H2,1H3/b9-5+/t19-,20-,22-,23-,24+,25+,26-,27-,28-,29-/m1/s1 3D Structure for NP0138660 (3-Methoxyshancigusin I) | |||||||||||||||
Synonyms | Not Available | |||||||||||||||
Chemical Formula | C29H36O15 | |||||||||||||||
Average Mass | 624.5920 Da | |||||||||||||||
Monoisotopic Mass | 624.20542 Da | |||||||||||||||
IUPAC Name | Not Available | |||||||||||||||
Traditional Name | Not Available | |||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||
SMILES | COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=CC(\C=C\C(=O)OCC2=CC=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C2)=C1 | |||||||||||||||
InChI Identifier | InChI=1S/C29H36O15/c1-39-18-10-14(4-8-17(18)42-29-27(38)25(36)23(34)20(12-31)44-29)5-9-21(32)40-13-15-2-6-16(7-3-15)41-28-26(37)24(35)22(33)19(11-30)43-28/h2-10,19-20,22-31,33-38H,11-13H2,1H3/b9-5+/t19-,20-,22-,23-,24+,25+,26-,27-,28-,29-/m1/s1 | |||||||||||||||
InChI Key | OHEHXCOAADLDFL-JMTVWKGYSA-N | |||||||||||||||
Experimental Spectra | ||||||||||||||||
Not Available | ||||||||||||||||
Predicted Spectra | ||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||
Not Available | ||||||||||||||||
Species | ||||||||||||||||
Species of Origin | Not Available | |||||||||||||||
Chemical Taxonomy | ||||||||||||||||
Classification | Not classified | |||||||||||||||
Physical Properties | ||||||||||||||||
State | Not Available | |||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||
External Links | Not Available | |||||||||||||||
References | ||||||||||||||||
General References | Not Available |