Showing NP-Card for Thalrugosidine (NP0138822)
Record Information | ||||||||||||||||
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Version | 1.0 | |||||||||||||||
Created at | 2022-06-29 19:18:40 UTC | |||||||||||||||
Updated at | 2022-06-29 19:18:40 UTC | |||||||||||||||
NP-MRD ID | NP0138822 | |||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||
Natural Product Identification | ||||||||||||||||
Common Name | Thalrugosidine | |||||||||||||||
Description | Not Available | |||||||||||||||
Structure | MOL for NP0138822 (Thalrugosidine)Mrv1652306292221182D 47 53 0 0 1 0 999 V2000 0.3386 2.0179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2490 1.1351 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5567 1.2889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0889 0.6533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8136 -0.1353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4190 -0.7108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2344 -1.5181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4430 -1.7508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1882 -1.2009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0087 -0.3337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5563 0.3593 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2297 0.9156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0414 1.2172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8319 1.5486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5370 1.0728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3780 0.2618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6404 -0.0995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9931 0.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1757 0.0852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7349 -0.7945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3431 0.7119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7675 -0.0637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0505 -0.4697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9854 -1.2905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6226 -1.8330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2032 -2.6342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3688 -2.9781 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5197 -3.2344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1653 -4.0117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3417 -4.1464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8251 -3.4934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0959 -2.6920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9300 -2.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1121 -1.8218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8882 -1.5995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -2.1754 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4821 -2.3297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6771 -1.9278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0640 -3.9991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4236 -4.6822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2387 -5.0187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6479 -5.7656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3696 -1.4203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4405 -0.5723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6897 -2.5354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9439 -2.0316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7872 -1.9327 0.0000 C 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 1 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 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 11 2 1 1 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 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 13 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 15 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 28 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 27 36 1 6 0 0 0 36 37 1 0 0 0 0 32 38 1 0 0 0 0 9 38 1 0 0 0 0 31 39 1 0 0 0 0 39 40 1 0 0 0 0 30 41 1 0 0 0 0 41 42 1 0 0 0 0 25 43 1 0 0 0 0 43 44 2 0 0 0 0 22 44 1 0 0 0 0 8 45 1 0 0 0 0 7 46 1 0 0 0 0 46 47 1 0 0 0 0 M END 3D MOL for NP0138822 (Thalrugosidine)RDKit 3D 89 95 0 0 0 0 0 0 0 0999 V2000 -5.3635 3.4183 3.5418 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4731 3.1488 2.5188 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6917 2.0104 2.3448 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8238 0.9921 3.2529 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0275 -0.1032 3.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1135 -0.2326 1.9574 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0014 0.8114 1.0571 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7953 1.9075 1.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8420 3.1146 0.4701 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6702 3.4457 -0.3108 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5032 2.9624 -1.5683 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3232 3.2396 -2.3175 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6596 4.0091 -1.7529 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4850 4.5121 -0.4963 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7173 4.2132 0.2298 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0264 4.1144 -2.4176 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6483 2.7003 -2.5684 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3261 1.8346 -1.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6232 2.5128 -0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3983 1.9230 0.9874 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6722 2.5380 2.2124 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2236 3.8274 2.2069 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8798 0.6623 0.9478 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6825 0.1399 2.2550 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6549 -0.5709 2.9558 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5605 -0.0806 -0.2228 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7938 0.5336 -1.4177 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6159 0.0848 -2.8513 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7102 0.7625 -3.7122 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2434 2.1219 -3.7906 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7330 2.8228 -4.9606 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0740 -1.3149 0.1679 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7246 -2.5852 -0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6020 -3.5140 -0.5875 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9406 -3.2878 -0.9368 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2904 -4.8645 -0.8565 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2327 -5.7414 -1.3887 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8498 -7.0749 -1.6319 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0469 -5.3419 -0.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8679 -4.4223 -0.0629 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5780 -3.1103 0.2021 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6614 -2.3025 0.7808 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3892 -1.5410 2.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8580 -3.0448 1.0221 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9387 -2.8079 0.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6997 -4.3874 1.4565 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2118 -5.0775 0.1681 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1948 4.5024 3.8371 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2182 2.7706 4.4146 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4458 3.3780 3.2182 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4982 1.0158 4.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1481 -0.9131 3.7728 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2717 0.7455 0.1847 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2394 2.3323 -2.1701 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4540 2.7607 -3.3405 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0979 5.1990 0.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6919 4.7370 1.2425 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8196 4.6392 -1.8735 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0239 4.4933 -3.4556 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7363 2.8924 -2.6407 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0606 3.5124 -0.1986 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5166 4.6357 1.9796 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0736 3.9318 1.4679 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6743 4.0876 3.2006 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5119 -0.9166 2.3829 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1350 -1.3864 3.5219 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0446 0.1126 3.7702 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8162 -0.9516 -3.0927 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6862 0.4829 -3.3034 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6919 0.6585 -3.2332 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7326 0.2575 -4.6744 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9135 3.4724 -5.3191 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6084 3.3964 -4.6333 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9410 2.0751 -5.7335 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3233 -2.3871 -0.8012 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5531 -7.6407 -0.7443 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9950 -7.1076 -2.3497 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7173 -7.6254 -2.0858 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2150 -6.3775 -0.7976 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0170 -1.5278 0.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8244 -2.1997 2.8536 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3391 -1.5017 2.3661 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6971 -2.8254 -0.9444 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4088 -1.8313 0.3828 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6888 -3.6102 0.2842 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6369 -4.7996 1.8231 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8567 -4.4185 2.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0661 -6.1225 0.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9081 -4.9047 -0.6535 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 16 1 0 16 17 1 0 17 30 1 0 30 31 1 0 30 29 1 0 29 28 1 0 28 27 1 0 27 26 2 0 26 32 1 0 32 33 1 0 33 41 2 0 41 42 1 0 42 43 1 0 43 6 1 0 6 5 1 0 5 4 2 0 6 7 2 0 42 44 1 0 44 45 1 0 44 46 1 0 46 47 1 0 47 40 1 0 40 39 2 0 39 36 1 0 36 37 1 0 37 38 1 0 36 34 2 0 34 35 1 0 26 23 1 0 23 24 1 0 24 25 1 0 23 20 2 0 20 21 1 0 21 22 1 0 20 19 1 0 19 18 2 0 13 14 1 0 14 15 2 0 4 3 1 0 7 8 1 0 15 10 1 0 18 17 1 0 18 27 1 0 34 33 1 0 40 41 1 0 1 48 1 0 1 49 1 0 1 50 1 0 11 54 1 0 12 55 1 0 16 58 1 0 16 59 1 0 17 60 1 6 31 72 1 0 31 73 1 0 31 74 1 0 29 70 1 0 29 71 1 0 28 68 1 0 28 69 1 0 42 80 1 6 43 81 1 0 43 82 1 0 5 52 1 0 4 51 1 0 7 53 1 0 45 83 1 0 45 84 1 0 45 85 1 0 46 86 1 0 46 87 1 0 47 88 1 0 47 89 1 0 39 79 1 0 38 76 1 0 38 77 1 0 38 78 1 0 35 75 1 0 25 65 1 0 25 66 1 0 25 67 1 0 22 62 1 0 22 63 1 0 22 64 1 0 19 61 1 0 14 56 1 0 15 57 1 0 M END 3D SDF for NP0138822 (Thalrugosidine)Mrv1652306292221182D 47 53 0 0 1 0 999 V2000 0.3386 2.0179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2490 1.1351 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5567 1.2889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0889 0.6533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8136 -0.1353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4190 -0.7108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2344 -1.5181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4430 -1.7508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1882 -1.2009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0087 -0.3337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5563 0.3593 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2297 0.9156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0414 1.2172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8319 1.5486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5370 1.0728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3780 0.2618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6404 -0.0995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9931 0.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1757 0.0852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7349 -0.7945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3431 0.7119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7675 -0.0637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0505 -0.4697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9854 -1.2905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6226 -1.8330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2032 -2.6342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3688 -2.9781 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5197 -3.2344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1653 -4.0117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3417 -4.1464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8251 -3.4934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0959 -2.6920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9300 -2.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1121 -1.8218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8882 -1.5995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -2.1754 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4821 -2.3297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6771 -1.9278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0640 -3.9991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4236 -4.6822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2387 -5.0187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6479 -5.7656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3696 -1.4203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4405 -0.5723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6897 -2.5354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9439 -2.0316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7872 -1.9327 0.0000 C 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 1 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 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 11 2 1 1 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 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 13 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 15 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 28 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 27 36 1 6 0 0 0 36 37 1 0 0 0 0 32 38 1 0 0 0 0 9 38 1 0 0 0 0 31 39 1 0 0 0 0 39 40 1 0 0 0 0 30 41 1 0 0 0 0 41 42 1 0 0 0 0 25 43 1 0 0 0 0 43 44 2 0 0 0 0 22 44 1 0 0 0 0 8 45 1 0 0 0 0 7 46 1 0 0 0 0 46 47 1 0 0 0 0 M END > <DATABASE_ID> NP0138822 > <DATABASE_NAME> NP-MRD > <SMILES> COC1=C2OC3=CC=C(C[C@@H]4N(C)CCC5=C(OC6=C7[C@H](CC(C=C1)=C2)N(C)CCC7=CC(OC)=C6O)C(OC)=C(OC)C=C45)C=C3 > <INCHI_IDENTIFIER> InChI=1S/C38H42N2O7/c1-39-16-14-26-27-21-33(44-5)37(45-6)36(26)47-38-34-24(20-32(43-4)35(38)41)13-15-40(2)29(34)18-23-9-12-30(42-3)31(19-23)46-25-10-7-22(8-11-25)17-28(27)39/h7-12,19-21,28-29,41H,13-18H2,1-6H3/t28?,29-/m0/s1 > <INCHI_KEY> NVIHKJYGMWNYEP-XIJSCUBXSA-N > <FORMULA> C38H42N2O7 > <MOLECULAR_WEIGHT> 638.761 > <EXACT_MASS> 638.2992017 > <JCHEM_ACCEPTOR_COUNT> 7 > <JCHEM_ATOM_COUNT> 89 > <JCHEM_AVERAGE_POLARIZABILITY> 69.16255126588199 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (3S,22S)-10,11,16,27-tetramethoxy-4,21-dimethyl-13,29-dioxa-4,21-diazaheptacyclo[28.2.2.1^{14,18}.1^{24,28}.0^{3,8}.0^{7,12}.0^{22,36}]hexatriaconta-1(32),7(12),8,10,14(36),15,17,24(35),25,27,30,33-dodecaen-15-ol > <ALOGPS_LOGP> 5.30 > <JCHEM_LOGP> 5.919225061718629 > <ALOGPS_LOGS> -4.80 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 7 > <JCHEM_PHYSIOLOGICAL_CHARGE> 2 > <JCHEM_PKA_STRONGEST_ACIDIC> 7.9786901779311075 > <JCHEM_PKA_STRONGEST_BASIC> 9.233174580779558 > <JCHEM_POLAR_SURFACE_AREA> 82.09000000000002 > <JCHEM_REFRACTIVITY> 182.09549999999996 > <JCHEM_ROTATABLE_BOND_COUNT> 4 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.02e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (3S,22S)-10,11,16,27-tetramethoxy-4,21-dimethyl-13,29-dioxa-4,21-diazaheptacyclo[28.2.2.1^{14,18}.1^{24,28}.0^{3,8}.0^{7,12}.0^{22,36}]hexatriaconta-1(32),7(12),8,10,14(36),15,17,24(35),25,27,30,33-dodecaen-15-ol > <JCHEM_VEBER_RULE> 0 $$$$ PDB for NP0138822 (Thalrugosidine)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 0.632 3.767 0.000 0.00 0.00 C+0 HETATM 2 N UNK 0 0.465 2.119 0.000 0.00 0.00 N+0 HETATM 3 C UNK 0 -1.039 2.406 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -2.033 1.219 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -1.519 -0.253 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -2.649 -1.327 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -2.304 -2.834 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -0.827 -3.268 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 0.351 -2.242 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 0.016 -0.623 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 1.039 0.671 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 2.295 1.709 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 3.811 2.272 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 5.286 2.891 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 6.602 2.003 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 6.306 0.489 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 4.929 -0.186 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 3.720 0.728 0.000 0.00 0.00 C+0 HETATM 19 O UNK 0 7.795 0.159 0.000 0.00 0.00 O+0 HETATM 20 C UNK 0 6.972 -1.483 0.000 0.00 0.00 C+0 HETATM 21 O UNK 0 8.107 1.329 0.000 0.00 0.00 O+0 HETATM 22 C UNK 0 8.899 -0.119 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 7.561 -0.877 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 7.439 -2.409 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 8.629 -3.422 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 7.846 -4.917 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 6.288 -5.559 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 4.703 -6.038 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 4.042 -7.489 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 2.505 -7.740 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 1.540 -6.521 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 2.046 -5.025 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 3.603 -4.903 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 3.943 -3.401 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 5.391 -2.986 0.000 0.00 0.00 C+0 HETATM 36 N UNK 0 6.490 -4.061 0.000 0.00 0.00 N+0 HETATM 37 C UNK 0 8.367 -4.349 0.000 0.00 0.00 C+0 HETATM 38 O UNK 0 1.264 -3.599 0.000 0.00 0.00 O+0 HETATM 39 O UNK 0 0.119 -7.465 0.000 0.00 0.00 O+0 HETATM 40 C UNK 0 -0.791 -8.740 0.000 0.00 0.00 C+0 HETATM 41 O UNK 0 2.312 -9.368 0.000 0.00 0.00 O+0 HETATM 42 C UNK 0 3.076 -10.763 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 10.023 -2.651 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 10.156 -1.068 0.000 0.00 0.00 C+0 HETATM 45 O UNK 0 -1.288 -4.733 0.000 0.00 0.00 O+0 HETATM 46 O UNK 0 -3.629 -3.792 0.000 0.00 0.00 O+0 HETATM 47 C UNK 0 -5.203 -3.608 0.000 0.00 0.00 C+0 CONECT 1 2 CONECT 2 1 3 11 CONECT 3 2 4 CONECT 4 3 5 CONECT 5 4 6 10 CONECT 6 5 7 CONECT 7 6 8 46 CONECT 8 7 9 45 CONECT 9 8 10 38 CONECT 10 9 5 11 CONECT 11 10 2 12 CONECT 12 11 13 CONECT 13 12 14 18 CONECT 14 13 15 CONECT 15 14 16 21 CONECT 16 15 17 19 CONECT 17 16 18 CONECT 18 17 13 CONECT 19 16 20 CONECT 20 19 CONECT 21 15 22 CONECT 22 21 23 44 CONECT 23 22 24 CONECT 24 23 25 CONECT 25 24 26 43 CONECT 26 25 27 CONECT 27 26 28 36 CONECT 28 27 29 33 CONECT 29 28 30 CONECT 30 29 31 41 CONECT 31 30 32 39 CONECT 32 31 33 38 CONECT 33 32 28 34 CONECT 34 33 35 CONECT 35 34 36 CONECT 36 35 27 37 CONECT 37 36 CONECT 38 32 9 CONECT 39 31 40 CONECT 40 39 CONECT 41 30 42 CONECT 42 41 CONECT 43 25 44 CONECT 44 43 22 CONECT 45 8 CONECT 46 7 47 CONECT 47 46 MASTER 0 0 0 0 0 0 0 0 47 0 106 0 END SMILES for NP0138822 (Thalrugosidine)COC1=C2OC3=CC=C(C[C@@H]4N(C)CCC5=C(OC6=C7[C@H](CC(C=C1)=C2)N(C)CCC7=CC(OC)=C6O)C(OC)=C(OC)C=C45)C=C3 INCHI for NP0138822 (Thalrugosidine)InChI=1S/C38H42N2O7/c1-39-16-14-26-27-21-33(44-5)37(45-6)36(26)47-38-34-24(20-32(43-4)35(38)41)13-15-40(2)29(34)18-23-9-12-30(42-3)31(19-23)46-25-10-7-22(8-11-25)17-28(27)39/h7-12,19-21,28-29,41H,13-18H2,1-6H3/t28?,29-/m0/s1 3D Structure for NP0138822 (Thalrugosidine) | |||||||||||||||
Synonyms | Not Available | |||||||||||||||
Chemical Formula | C38H42N2O7 | |||||||||||||||
Average Mass | 638.7610 Da | |||||||||||||||
Monoisotopic Mass | 638.29920 Da | |||||||||||||||
IUPAC Name | Not Available | |||||||||||||||
Traditional Name | Not Available | |||||||||||||||
CAS Registry Number | 33954-34-6 | |||||||||||||||
SMILES | COC1=C2OC3=CC=C(C[C@@H]4N(C)CCC5=C(OC6=C7[C@H](CC(C=C1)=C2)N(C)CCC7=CC(OC)=C6O)C(OC)=C(OC)C=C45)C=C3 | |||||||||||||||
InChI Identifier | InChI=1S/C38H42N2O7/c1-39-16-14-26-27-21-33(44-5)37(45-6)36(26)47-38-34-24(20-32(43-4)35(38)41)13-15-40(2)29(34)18-23-9-12-30(42-3)31(19-23)46-25-10-7-22(8-11-25)17-28(27)39/h7-12,19-21,28-29,41H,13-18H2,1-6H3/t28?,29-/m0/s1 | |||||||||||||||
InChI Key | NVIHKJYGMWNYEP-XIJSCUBXSA-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 |