Showing NP-Card for (-)-Incarvillateine (NP0076669)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2022-04-28 21:51:31 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2022-04-28 21:51:31 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0076669 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | (-)-Incarvillateine | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | (-)-Incarvillateine is found in Incarvilea sinensis L. and Incarvillea sinensis . | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0076669 ((-)-Incarvillateine)Mrv1652304282223512D 52 58 0 0 1 0 999 V2000 -2.6909 0.0165 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2743 -0.5668 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8577 0.0165 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2743 0.5999 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2743 1.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9888 1.8374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9888 2.6624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2743 3.0749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5598 2.6624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5598 1.8374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8454 3.0749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1309 2.6624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2743 3.8999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6827 0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0952 -0.6979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0952 0.7310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9202 0.7310 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4051 1.3984 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.1897 1.1435 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.1897 0.3185 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4051 0.0636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9042 -0.0940 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.6186 0.3185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6186 1.1435 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.9042 1.5560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3331 1.5560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9042 -0.9190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1501 2.1831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2743 -1.3918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5598 -1.8043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5598 -2.6293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2743 -3.0418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9888 -2.6293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9888 -1.8043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7032 -3.0418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4177 -2.6293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2743 -3.8668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8659 0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4534 0.7310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4534 -0.6979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 -0.6979 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1435 -1.3654 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6411 -1.1104 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6411 -0.2854 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1435 -0.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.1271 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0701 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -1.1104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.9521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3984 -2.1500 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 1 4 1 0 0 0 0 4 5 1 6 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 9 11 1 0 0 0 0 11 12 1 0 0 0 0 8 13 1 0 0 0 0 3 14 1 1 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 17 16 1 6 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 1 0 0 0 17 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 19 25 1 6 0 0 0 24 26 1 0 0 0 0 22 27 1 1 0 0 0 18 28 1 6 0 0 0 2 29 1 6 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 29 34 1 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 32 37 1 0 0 0 0 1 38 1 1 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 41 40 1 6 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 1 0 0 0 41 45 1 0 0 0 0 44 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 43 49 1 6 0 0 0 48 50 1 0 0 0 0 46 51 1 1 0 0 0 42 52 1 6 0 0 0 M END 3D MOL for NP0076669 ((-)-Incarvillateine)RDKit 3D 110116 0 0 0 0 0 0 0 0999 V2000 -2.9544 -5.3906 0.4909 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8103 -5.7836 -0.2103 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7951 -4.8621 -0.4508 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9782 -3.5740 0.0651 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 -2.6421 -0.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1034 -1.2801 0.4159 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2319 -1.0215 1.3347 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1249 0.0980 0.9410 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2187 1.1762 1.5716 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8961 -0.0403 -0.1690 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7848 0.8325 -0.7166 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2366 0.4236 -0.6825 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8315 1.1790 -1.8109 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7698 2.1552 -2.2886 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1180 2.5452 -3.6706 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5199 2.9640 -3.6711 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5706 4.2066 -4.4201 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0312 3.2426 -2.3503 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0220 2.0277 -1.4481 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.9845 2.5071 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5191 1.3360 -2.1119 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4022 0.2355 -3.1304 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2538 -0.5491 2.3980 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4799 -1.1859 3.7188 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9549 -0.4294 4.7612 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1853 -0.9816 6.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9281 -2.3283 6.2123 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1581 -2.8950 7.4751 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4511 -3.1039 5.1812 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1984 -4.4546 5.4063 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2990 -5.1889 4.3213 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2383 -2.5054 3.9509 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8672 -1.0664 1.5951 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9244 -0.0777 1.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9048 0.9666 2.1037 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9361 -0.1655 0.4140 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8649 0.8777 0.3363 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9793 1.5301 -1.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4200 1.5063 -1.3630 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0928 1.4263 0.0007 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5194 1.0426 -0.2708 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1332 2.1575 -0.9399 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6727 3.0762 0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4587 2.6879 -2.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9659 2.7560 -2.0024 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4395 4.0183 -1.3942 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2842 0.3729 0.6709 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3868 -0.9799 -0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1487 -2.9568 -0.8647 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3000 -4.2282 -1.3587 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3346 -5.1983 -1.1608 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4894 -6.4835 -1.6606 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5977 -6.3032 0.6057 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4847 -4.5890 -0.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6074 -5.0429 1.5092 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8917 -3.3650 0.6010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1614 -0.4833 -0.3303 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8197 -1.9027 1.6757 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7648 1.7663 -0.0696 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6965 0.6293 0.3085 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3810 -0.6603 -0.8572 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1618 0.5005 -2.6239 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7000 2.9942 -1.5685 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4539 3.2815 -4.1539 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1208 1.5979 -4.2902 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5989 4.6187 -4.4688 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9550 4.9678 -3.8981 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1126 4.0899 -5.4392 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0905 3.5375 -2.4841 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5304 4.1186 -1.8647 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9670 1.4789 -1.6016 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9516 2.8001 0.2899 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5816 3.4582 0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4728 1.8096 0.6780 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6303 1.9679 -2.1722 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3612 -0.2892 -3.3215 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5546 -0.3967 -2.8798 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1510 0.7526 -4.0979 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2622 0.5489 2.4914 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1710 0.6251 4.6514 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5577 -0.3656 6.8132 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5073 -2.3377 8.2406 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5055 -6.2390 4.6304 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3571 -5.1705 3.4384 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2882 -4.7450 4.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1271 -3.1223 3.1646 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2753 -2.0638 1.8784 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6487 1.7025 1.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5202 2.5215 -1.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4571 0.8292 -1.7367 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7336 0.6240 -1.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0082 2.3566 0.5744 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5063 0.1848 -0.9808 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0955 0.8242 0.6474 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3109 4.1053 -0.0729 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7948 3.1191 -0.0228 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4443 2.7311 1.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7616 2.1242 -2.9875 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8223 3.7397 -2.2185 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6017 2.7335 -3.0666 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1902 4.8337 -1.3528 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0432 3.8855 -0.3668 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5851 4.4164 -1.9835 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4429 0.2996 1.7535 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7772 -0.9970 -0.9382 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8937 -1.7104 0.6848 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4105 -1.3375 -0.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9075 -2.2372 -1.0368 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1851 -4.4927 -1.9173 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3260 -6.6982 -2.1744 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 49 2 0 49 50 1 0 50 51 2 0 51 52 1 0 5 6 1 0 6 7 1 0 7 23 1 0 23 33 1 0 33 34 1 0 34 35 2 0 34 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 42 44 1 0 44 45 1 0 45 46 1 0 40 47 1 0 47 48 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 27 29 1 0 29 30 1 0 30 31 1 0 29 32 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 19 20 1 0 14 21 1 0 21 22 1 0 51 3 1 0 33 6 1 0 47 37 1 0 32 24 1 0 21 11 1 0 45 39 1 0 19 13 1 0 1 53 1 0 1 54 1 0 1 55 1 0 4 56 1 0 49108 1 0 50109 1 0 52110 1 0 6 57 1 6 7 58 1 1 23 79 1 1 33 87 1 1 37 88 1 1 38 89 1 0 38 90 1 0 39 91 1 6 40 92 1 1 41 93 1 0 41 94 1 0 43 95 1 0 43 96 1 0 43 97 1 0 44 98 1 0 44 99 1 0 45100 1 6 46101 1 0 46102 1 0 46103 1 0 47104 1 1 48105 1 0 48106 1 0 48107 1 0 25 80 1 0 26 81 1 0 28 82 1 0 31 83 1 0 31 84 1 0 31 85 1 0 32 86 1 0 11 59 1 1 12 60 1 0 12 61 1 0 13 62 1 6 14 63 1 1 15 64 1 0 15 65 1 0 17 66 1 0 17 67 1 0 17 68 1 0 18 69 1 0 18 70 1 0 19 71 1 1 20 72 1 0 20 73 1 0 20 74 1 0 21 75 1 1 22 76 1 0 22 77 1 0 22 78 1 0 M END 3D SDF for NP0076669 ((-)-Incarvillateine)Mrv1652304282223512D 52 58 0 0 1 0 999 V2000 -2.6909 0.0165 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2743 -0.5668 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8577 0.0165 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2743 0.5999 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2743 1.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9888 1.8374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9888 2.6624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2743 3.0749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5598 2.6624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5598 1.8374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8454 3.0749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1309 2.6624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2743 3.8999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6827 0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0952 -0.6979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0952 0.7310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9202 0.7310 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4051 1.3984 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.1897 1.1435 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.1897 0.3185 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4051 0.0636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9042 -0.0940 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.6186 0.3185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6186 1.1435 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.9042 1.5560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3331 1.5560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9042 -0.9190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1501 2.1831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2743 -1.3918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5598 -1.8043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5598 -2.6293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2743 -3.0418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9888 -2.6293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9888 -1.8043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7032 -3.0418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4177 -2.6293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2743 -3.8668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8659 0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4534 0.7310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4534 -0.6979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 -0.6979 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1435 -1.3654 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6411 -1.1104 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6411 -0.2854 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1435 -0.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.1271 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0701 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -1.1104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.9521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3984 -2.1500 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 1 4 1 0 0 0 0 4 5 1 6 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 9 11 1 0 0 0 0 11 12 1 0 0 0 0 8 13 1 0 0 0 0 3 14 1 1 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 17 16 1 6 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 1 0 0 0 17 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 19 25 1 6 0 0 0 24 26 1 0 0 0 0 22 27 1 1 0 0 0 18 28 1 6 0 0 0 2 29 1 6 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 29 34 1 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 32 37 1 0 0 0 0 1 38 1 1 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 41 40 1 6 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 1 0 0 0 41 45 1 0 0 0 0 44 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 43 49 1 6 0 0 0 48 50 1 0 0 0 0 46 51 1 1 0 0 0 42 52 1 6 0 0 0 M END > <DATABASE_ID> NP0076669 > <DATABASE_NAME> NP-MRD > <SMILES> COC1=CC(=CC=C1O)[C@H]1[C@@H]([C@H]([C@@H]1C(=O)O[C@@H]1C[C@@H]2[C@H](CN(C)C[C@@H]2C)[C@@H]1C)C1=CC=C(O)C(OC)=C1)C(=O)O[C@@H]1C[C@@H]2[C@H](CN(C)C[C@@H]2C)[C@@H]1C > <INCHI_IDENTIFIER> InChI=1S/C42H58N2O8/c1-21-17-43(5)19-29-23(3)33(15-27(21)29)51-41(47)39-37(25-9-11-31(45)35(13-25)49-7)40(38(39)26-10-12-32(46)36(14-26)50-8)42(48)52-34-16-28-22(2)18-44(6)20-30(28)24(34)4/h9-14,21-24,27-30,33-34,37-40,45-46H,15-20H2,1-8H3/t21-,22-,23-,24-,27-,28-,29+,30+,33+,34+,37-,38+,39-,40+/m0/s1 > <INCHI_KEY> VQKTZIKAARDZIA-NGZKDHDWSA-N > <FORMULA> C42H58N2O8 > <MOLECULAR_WEIGHT> 718.932 > <EXACT_MASS> 718.419316836 > <JCHEM_ACCEPTOR_COUNT> 8 > <JCHEM_ATOM_COUNT> 110 > <JCHEM_AVERAGE_POLARIZABILITY> 82.47636204808074 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 1,3-bis[(4R,4aS,6R,7S,7aS)-2,4,7-trimethyl-octahydro-1H-cyclopenta[c]pyridin-6-yl] (1R,2R,3r,4S)-2,4-bis(4-hydroxy-3-methoxyphenyl)cyclobutane-1,3-dicarboxylate > <ALOGPS_LOGP> 5.11 > <JCHEM_LOGP> 4.360578752724076 > <ALOGPS_LOGS> -4.79 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 7 > <JCHEM_PHYSIOLOGICAL_CHARGE> 2 > <JCHEM_PKA> 10.548993451745622 > <JCHEM_PKA_STRONGEST_ACIDIC> 9.344794199971815 > <JCHEM_PKA_STRONGEST_BASIC> 10.122998298041628 > <JCHEM_POLAR_SURFACE_AREA> 118.0 > <JCHEM_REFRACTIVITY> 199.19840000000002 > <JCHEM_ROTATABLE_BOND_COUNT> 10 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.16e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> 1,3-bis[(4R,4aS,6R,7S,7aS)-2,4,7-trimethyl-octahydrocyclopenta[c]pyridin-6-yl] (1R,2R,3r,4S)-2,4-bis(4-hydroxy-3-methoxyphenyl)cyclobutane-1,3-dicarboxylate > <JCHEM_VEBER_RULE> 0 $$$$ PDB for NP0076669 ((-)-Incarvillateine)HEADER PROTEIN 28-APR-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 28-APR-22 0 HETATM 1 C UNK 0 -5.023 0.031 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -6.112 -1.058 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -7.201 0.031 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -6.112 1.120 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -6.112 2.660 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -7.446 3.430 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -7.446 4.970 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -6.112 5.740 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -4.778 4.970 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -4.778 3.430 0.000 0.00 0.00 C+0 HETATM 11 O UNK 0 -3.445 5.740 0.000 0.00 0.00 O+0 HETATM 12 C UNK 0 -2.111 4.970 0.000 0.00 0.00 C+0 HETATM 13 O UNK 0 -6.112 7.280 0.000 0.00 0.00 O+0 HETATM 14 C UNK 0 -8.741 0.031 0.000 0.00 0.00 C+0 HETATM 15 O UNK 0 -9.511 -1.303 0.000 0.00 0.00 O+0 HETATM 16 O UNK 0 -9.511 1.365 0.000 0.00 0.00 O+0 HETATM 17 C UNK 0 -11.051 1.365 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 -11.956 2.610 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 -13.421 2.135 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -13.421 0.595 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 -11.956 0.119 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -14.754 -0.175 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -16.088 0.595 0.000 0.00 0.00 C+0 HETATM 24 N UNK 0 -16.088 2.135 0.000 0.00 0.00 N+0 HETATM 25 C UNK 0 -14.754 2.905 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -17.422 2.905 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 -14.754 -1.715 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 -11.480 4.075 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 -6.112 -2.598 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 -4.778 -3.368 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 -4.778 -4.908 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 -6.112 -5.678 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 -7.446 -4.908 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -7.446 -3.368 0.000 0.00 0.00 C+0 HETATM 35 O UNK 0 -8.779 -5.678 0.000 0.00 0.00 O+0 HETATM 36 C UNK 0 -10.113 -4.908 0.000 0.00 0.00 C+0 HETATM 37 O UNK 0 -6.112 -7.218 0.000 0.00 0.00 O+0 HETATM 38 C UNK 0 -3.483 0.031 0.000 0.00 0.00 C+0 HETATM 39 O UNK 0 -2.713 1.365 0.000 0.00 0.00 O+0 HETATM 40 O UNK 0 -2.713 -1.303 0.000 0.00 0.00 O+0 HETATM 41 C UNK 0 -1.173 -1.303 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 -0.268 -2.549 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 1.197 -2.073 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 1.197 -0.533 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 -0.268 -0.057 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 2.530 0.237 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 3.864 -0.533 0.000 0.00 0.00 C+0 HETATM 48 N UNK 0 3.864 -2.073 0.000 0.00 0.00 N+0 HETATM 49 C UNK 0 2.530 -2.843 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 5.198 -2.843 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 2.530 1.777 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 -0.744 -4.013 0.000 0.00 0.00 C+0 CONECT 1 2 4 38 CONECT 2 1 3 29 CONECT 3 2 4 14 CONECT 4 3 1 5 CONECT 5 4 6 10 CONECT 6 5 7 CONECT 7 6 8 CONECT 8 7 9 13 CONECT 9 8 10 11 CONECT 10 9 5 CONECT 11 9 12 CONECT 12 11 CONECT 13 8 CONECT 14 3 15 16 CONECT 15 14 CONECT 16 14 17 CONECT 17 16 18 21 CONECT 18 17 19 28 CONECT 19 18 20 25 CONECT 20 19 21 22 CONECT 21 20 17 CONECT 22 20 23 27 CONECT 23 22 24 CONECT 24 23 25 26 CONECT 25 24 19 CONECT 26 24 CONECT 27 22 CONECT 28 18 CONECT 29 2 30 34 CONECT 30 29 31 CONECT 31 30 32 CONECT 32 31 33 37 CONECT 33 32 34 35 CONECT 34 33 29 CONECT 35 33 36 CONECT 36 35 CONECT 37 32 CONECT 38 1 39 40 CONECT 39 38 CONECT 40 38 41 CONECT 41 40 42 45 CONECT 42 41 43 52 CONECT 43 42 44 49 CONECT 44 43 45 46 CONECT 45 44 41 CONECT 46 44 47 51 CONECT 47 46 48 CONECT 48 47 49 50 CONECT 49 48 43 CONECT 50 48 CONECT 51 46 CONECT 52 42 MASTER 0 0 0 0 0 0 0 0 52 0 116 0 END SMILES for NP0076669 ((-)-Incarvillateine)COC1=CC(=CC=C1O)[C@H]1[C@@H]([C@H]([C@@H]1C(=O)O[C@@H]1C[C@@H]2[C@H](CN(C)C[C@@H]2C)[C@@H]1C)C1=CC=C(O)C(OC)=C1)C(=O)O[C@@H]1C[C@@H]2[C@H](CN(C)C[C@@H]2C)[C@@H]1C INCHI for NP0076669 ((-)-Incarvillateine)InChI=1S/C42H58N2O8/c1-21-17-43(5)19-29-23(3)33(15-27(21)29)51-41(47)39-37(25-9-11-31(45)35(13-25)49-7)40(38(39)26-10-12-32(46)36(14-26)50-8)42(48)52-34-16-28-22(2)18-44(6)20-30(28)24(34)4/h9-14,21-24,27-30,33-34,37-40,45-46H,15-20H2,1-8H3/t21-,22-,23-,24-,27-,28-,29+,30+,33+,34+,37-,38+,39-,40+/m0/s1 3D Structure for NP0076669 ((-)-Incarvillateine) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C42H58N2O8 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 718.9320 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 718.41932 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 1,3-bis[(4R,4aS,6R,7S,7aS)-2,4,7-trimethyl-octahydro-1H-cyclopenta[c]pyridin-6-yl] (1R,2R,3r,4S)-2,4-bis(4-hydroxy-3-methoxyphenyl)cyclobutane-1,3-dicarboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 1,3-bis[(4R,4aS,6R,7S,7aS)-2,4,7-trimethyl-octahydrocyclopenta[c]pyridin-6-yl] (1R,2R,3r,4S)-2,4-bis(4-hydroxy-3-methoxyphenyl)cyclobutane-1,3-dicarboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | COC1=CC(=CC=C1O)[C@H]1[C@@H]([C@H]([C@@H]1C(=O)O[C@@H]1C[C@@H]2[C@H](CN(C)C[C@@H]2C)[C@@H]1C)C1=CC=C(O)C(OC)=C1)C(=O)O[C@@H]1C[C@@H]2[C@H](CN(C)C[C@@H]2C)[C@@H]1C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C42H58N2O8/c1-21-17-43(5)19-29-23(3)33(15-27(21)29)51-41(47)39-37(25-9-11-31(45)35(13-25)49-7)40(38(39)26-10-12-32(46)36(14-26)50-8)42(48)52-34-16-28-22(2)18-44(6)20-30(28)24(34)4/h9-14,21-24,27-30,33-34,37-40,45-46H,15-20H2,1-8H3/t21-,22-,23-,24-,27-,28-,29+,30+,33+,34+,37-,38+,39-,40+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | VQKTZIKAARDZIA-NGZKDHDWSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References | Not Available |