Showing NP-Card for (+)-Emarginatine (NP0069858)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2022-04-28 15:10:42 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2022-04-28 15:10:42 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0069858 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | (+)-Emarginatine | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | (+)-Emarginatine is found in Maytenus emarginata. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0069858 ((+)-Emarginatine)Mrv1652304282217102D 61 66 0 0 1 0 999 V2000 1.7206 -1.3583 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5877 -0.6198 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4510 -0.6581 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8826 0.0774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7240 0.0705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3820 -0.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7877 0.3127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8476 -1.1549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0044 -1.9649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7843 -2.2340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4073 -1.6932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2504 -0.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4706 -0.6141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8318 -2.8002 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3437 -3.4847 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6309 -3.9302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8512 -4.7637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7936 -4.0165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1172 -3.5042 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2878 -3.6243 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7551 -2.9893 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0343 -2.2034 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4431 -1.5636 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7406 -0.7649 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4388 0.1799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4649 1.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1725 1.7246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9170 1.8336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6147 -1.4946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4878 -0.9256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3596 -1.1166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9556 -0.1919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9055 -2.0346 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6446 -1.5206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3934 -2.7166 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9635 -2.1004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1238 -3.0587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1802 -2.7619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4532 -3.4563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3177 -3.7559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0948 -3.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8069 -4.4922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2471 -3.6808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4301 -4.5150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4712 -5.4076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1679 -5.9109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7773 -5.9630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0258 -6.7497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4687 -7.3582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3368 -7.1801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8939 -7.7886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5853 -6.3934 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0282 -5.7848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3908 -6.2152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8766 -4.2072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5426 -3.3360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0507 0.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8988 -1.3863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0687 -0.9513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7840 -0.7751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1664 -0.1421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 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 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 19 18 1 6 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 2 24 1 0 0 0 0 24 25 1 6 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 23 29 1 1 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 22 33 1 0 0 0 0 1 33 1 0 0 0 0 33 34 1 6 0 0 0 3 34 1 0 0 0 0 33 35 1 0 0 0 0 19 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 1 0 0 0 22 38 1 1 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 40 42 1 0 0 0 0 21 43 1 1 0 0 0 20 44 1 1 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 45 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 50 52 1 0 0 0 0 52 53 1 0 0 0 0 47 53 2 0 0 0 0 52 54 1 0 0 0 0 15 55 1 6 0 0 0 14 56 1 6 0 0 0 3 57 1 6 0 0 0 1 58 1 6 0 0 0 58 59 1 0 0 0 0 59 60 2 0 0 0 0 59 61 1 0 0 0 0 M END 3D MOL for NP0069858 ((+)-Emarginatine)RDKit 3D 109114 0 0 0 0 0 0 0 0999 V2000 5.1501 -3.0765 -0.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1291 -2.5427 0.4264 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3862 -2.3099 1.6541 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 -2.2693 -0.0044 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8496 -1.7381 0.8916 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5485 -1.5412 0.0773 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9884 -0.5535 -0.9883 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1089 -1.0751 -1.6206 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2627 0.8140 -0.5049 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5880 1.1018 -0.1441 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3386 2.0283 -0.8166 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8533 2.6720 -1.8082 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7121 2.3291 -0.4474 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2644 1.6489 0.6194 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5608 1.9193 0.9809 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2662 2.8588 0.2683 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4524 3.1225 0.5795 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7253 3.5166 -0.7668 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4828 4.5060 -1.5087 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4580 3.2623 -1.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3379 1.3268 0.5632 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8846 1.6206 -0.0767 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3888 2.7464 -0.5897 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4773 3.0170 -1.8407 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9022 3.8006 0.2948 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5876 5.1583 -0.3106 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3045 3.6706 0.7364 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6073 4.9967 1.4925 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3126 3.5083 -0.3391 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3843 4.5270 -1.2373 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2926 4.5559 -2.2384 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2094 3.5382 -2.4042 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1561 2.4962 -1.5081 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2030 2.4723 -0.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2489 1.2711 0.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4225 1.1976 0.9886 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2365 0.3709 0.5964 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9079 -0.8404 0.0912 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5040 -1.1937 -0.2720 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5995 -1.3665 -1.7911 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5011 -0.3441 -0.0212 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5375 -0.8967 0.8480 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4035 -1.8211 1.6389 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7775 -2.7208 2.4479 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0731 -2.8195 3.7923 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3932 -3.8015 4.6888 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9351 -2.0832 4.3334 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1175 -2.4694 0.4302 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1893 -3.3734 -0.2629 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8652 -3.8902 -1.3901 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2830 -5.1730 -1.5698 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9869 -5.6414 -2.7823 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0227 -5.9532 -0.6094 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1970 -2.8788 -0.5231 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1715 -3.8856 -0.3138 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9274 -4.5384 -1.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9276 -5.5898 -0.9010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7556 -4.2188 -2.4142 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0286 0.2862 1.6112 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1597 0.9932 2.3957 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8885 0.0623 2.5832 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0633 -2.4574 -0.5116 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3745 -4.1238 -0.1745 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7299 -3.1418 -1.5012 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3231 -0.7659 1.1441 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6923 -2.4104 1.7449 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1831 -0.5374 -1.7599 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6256 -0.3569 -2.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0594 1.4936 -1.3944 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6601 0.9179 1.1453 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9656 1.3771 1.8120 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1175 5.0349 -0.7404 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7761 5.2598 -1.8859 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1022 4.0565 -2.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0071 3.8013 -1.9827 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7693 2.1949 1.0744 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2656 3.7667 1.2313 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7435 5.9866 0.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1232 5.2356 -1.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4876 5.1177 -0.5663 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4876 2.9032 1.5206 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7374 5.2186 2.1179 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5621 4.8956 2.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7667 5.7334 0.6735 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2813 5.4165 -2.9210 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9139 3.6066 -3.2162 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9028 1.6964 -1.6197 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6175 -1.0913 -0.7737 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2333 -1.6418 0.8444 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7459 -1.7636 -2.2858 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5760 -1.8467 -2.0782 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7170 -0.3077 -2.1803 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1131 -1.2356 2.2237 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4832 -3.3547 5.1728 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0753 -4.1053 5.5219 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 -4.7315 4.1258 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9844 -3.0395 0.7959 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1002 -4.2855 0.4167 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0319 -5.9489 -2.4966 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5296 -6.5652 -3.2003 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0895 -4.8476 -3.5443 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2591 -2.7679 -1.6233 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7933 -5.5881 -1.5918 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3235 -5.4653 0.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4211 -6.5592 -0.9419 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4560 0.3778 3.2454 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7654 1.9743 2.7376 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9470 1.2000 1.6623 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4220 0.8845 2.7304 H 0 0 0 0 0 0 0 0 0 0 0 0 28 27 1 0 27 25 1 0 25 26 1 0 25 23 1 0 23 24 2 0 23 22 1 0 22 21 1 0 21 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 20 2 0 20 18 1 0 18 19 1 0 18 16 1 0 16 17 2 0 16 15 1 0 15 14 2 0 9 7 1 0 7 8 1 0 7 6 1 0 6 5 1 1 5 4 1 0 4 2 1 0 2 1 1 0 2 3 2 0 6 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 56 58 2 0 54 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 51 53 2 0 49 48 1 0 48 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 45 47 2 0 43 42 1 0 42 41 1 6 41 39 1 0 39 40 1 6 39 38 1 0 38 37 1 0 37 35 1 0 35 36 2 0 35 34 1 0 34 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 42 59 1 0 59 60 1 0 59 61 1 1 29 27 1 0 59 21 1 0 14 13 1 0 42 6 1 0 33 34 1 0 39 48 1 0 28 82 1 0 28 83 1 0 28 84 1 0 27 81 1 1 25 77 1 1 26 78 1 0 26 79 1 0 26 80 1 0 21 76 1 1 9 69 1 6 20 75 1 0 19 72 1 0 19 73 1 0 19 74 1 0 15 71 1 0 14 70 1 0 7 67 1 6 8 68 1 0 5 65 1 0 5 66 1 0 1 62 1 0 1 63 1 0 1 64 1 0 54102 1 6 57103 1 0 57104 1 0 57105 1 0 49 98 1 1 52 99 1 0 52100 1 0 52101 1 0 48 97 1 1 43 93 1 1 46 94 1 0 46 95 1 0 46 96 1 0 40 90 1 0 40 91 1 0 40 92 1 0 38 88 1 0 38 89 1 0 31 85 1 0 32 86 1 0 33 87 1 0 60106 1 0 60107 1 0 60108 1 0 61109 1 0 M END 3D SDF for NP0069858 ((+)-Emarginatine)Mrv1652304282217102D 61 66 0 0 1 0 999 V2000 1.7206 -1.3583 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5877 -0.6198 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4510 -0.6581 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8826 0.0774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7240 0.0705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3820 -0.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7877 0.3127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8476 -1.1549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0044 -1.9649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7843 -2.2340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4073 -1.6932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2504 -0.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4706 -0.6141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8318 -2.8002 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3437 -3.4847 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6309 -3.9302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8512 -4.7637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7936 -4.0165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1172 -3.5042 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2878 -3.6243 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7551 -2.9893 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0343 -2.2034 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4431 -1.5636 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7406 -0.7649 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4388 0.1799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4649 1.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1725 1.7246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9170 1.8336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6147 -1.4946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4878 -0.9256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3596 -1.1166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9556 -0.1919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9055 -2.0346 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6446 -1.5206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3934 -2.7166 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9635 -2.1004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1238 -3.0587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1802 -2.7619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4532 -3.4563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3177 -3.7559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0948 -3.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8069 -4.4922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2471 -3.6808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4301 -4.5150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4712 -5.4076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1679 -5.9109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7773 -5.9630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0258 -6.7497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4687 -7.3582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3368 -7.1801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8939 -7.7886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5853 -6.3934 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0282 -5.7848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3908 -6.2152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8766 -4.2072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5426 -3.3360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0507 0.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8988 -1.3863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0687 -0.9513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7840 -0.7751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1664 -0.1421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 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 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 19 18 1 6 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 2 24 1 0 0 0 0 24 25 1 6 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 23 29 1 1 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 22 33 1 0 0 0 0 1 33 1 0 0 0 0 33 34 1 6 0 0 0 3 34 1 0 0 0 0 33 35 1 0 0 0 0 19 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 1 0 0 0 22 38 1 1 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 40 42 1 0 0 0 0 21 43 1 1 0 0 0 20 44 1 1 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 45 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 50 52 1 0 0 0 0 52 53 1 0 0 0 0 47 53 2 0 0 0 0 52 54 1 0 0 0 0 15 55 1 6 0 0 0 14 56 1 6 0 0 0 3 57 1 6 0 0 0 1 58 1 6 0 0 0 58 59 1 0 0 0 0 59 60 2 0 0 0 0 59 61 1 0 0 0 0 M END > <DATABASE_ID> NP0069858 > <DATABASE_NAME> NP-MRD > <SMILES> C[C@@H]1[C@H](C)C(=O)O[C@@H]2[C@@H](OC(=O)C3=CN(C)C(=O)C=C3)[C@@H](O)[C@]3(COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4[C@@H](OC(C)=O)[C@@]3(O[C@]4(C)COC(=O)C3=C1N=CC=C3)[C@@]2(C)O > <INCHI_IDENTIFIER> InChI=1S/C41H48N2O18/c1-18-19(2)35(50)60-33-30(59-36(51)24-12-13-26(48)43(9)15-24)31(49)40(17-54-20(3)44)34(58-23(6)47)29(56-21(4)45)27-32(57-22(5)46)41(40,39(33,8)53)61-38(27,7)16-55-37(52)25-11-10-14-42-28(18)25/h10-15,18-19,27,29-34,49,53H,16-17H2,1-9H3/t18-,19+,27+,29-,30+,31-,32?,33-,34+,38-,39+,40-,41-/m1/s1 > <INCHI_KEY> GEQVEDBUJSREGY-UVYDPIQASA-N > <FORMULA> C41H48N2O18 > <MOLECULAR_WEIGHT> 856.831 > <EXACT_MASS> 856.290212714 > <JCHEM_ACCEPTOR_COUNT> 12 > <JCHEM_ATOM_COUNT> 109 > <JCHEM_AVERAGE_POLARIZABILITY> 83.86782506484792 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1R,3S,13R,14S,17R,18S,19S,20R,21R,22R,23S,24R,25S)-21,22,24-tris(acetyloxy)-20-[(acetyloxy)methyl]-19,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0^{1,20}.0^{3,23}.0^{7,12}]pentacosa-7(12),8,10-trien-18-yl 1-methyl-6-oxo-1,6-dihydropyridine-3-carboxylate > <ALOGPS_LOGP> 1.87 > <JCHEM_LOGP> -0.5518334300000013 > <ALOGPS_LOGS> -3.67 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 6 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 13.486220377911653 > <JCHEM_PKA_STRONGEST_ACIDIC> 12.64767096029178 > <JCHEM_PKA_STRONGEST_BASIC> 2.6118358573682277 > <JCHEM_POLAR_SURFACE_AREA> 266.98999999999995 > <JCHEM_REFRACTIVITY> 199.94260000000008 > <JCHEM_ROTATABLE_BOND_COUNT> 12 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.82e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> (1R,3S,13R,14S,17R,18S,19S,20R,21R,22R,23S,24R,25S)-21,22,24-tris(acetyloxy)-20-[(acetyloxy)methyl]-19,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0^{1,20}.0^{3,23}.0^{7,12}]pentacosa-7(12),8,10-trien-18-yl 1-methyl-6-oxopyridine-3-carboxylate > <JCHEM_VEBER_RULE> 0 $$$$ PDB for NP0069858 ((+)-Emarginatine)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 3.212 -2.535 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 2.964 -1.157 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 4.575 -1.228 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 5.381 0.145 0.000 0.00 0.00 C+0 HETATM 5 O UNK 0 6.952 0.132 0.000 0.00 0.00 O+0 HETATM 6 C UNK 0 8.180 -0.850 0.000 0.00 0.00 C+0 HETATM 7 O UNK 0 8.937 0.584 0.000 0.00 0.00 O+0 HETATM 8 C UNK 0 9.049 -2.156 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 9.342 -3.668 0.000 0.00 0.00 C+0 HETATM 10 N UNK 0 10.797 -4.170 0.000 0.00 0.00 N+0 HETATM 11 C UNK 0 11.960 -3.161 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 11.668 -1.649 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 10.212 -1.146 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 9.019 -5.227 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 8.108 -6.505 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 6.778 -7.336 0.000 0.00 0.00 C+0 HETATM 17 O UNK 0 7.189 -8.892 0.000 0.00 0.00 O+0 HETATM 18 O UNK 0 5.215 -7.497 0.000 0.00 0.00 O+0 HETATM 19 C UNK 0 3.952 -6.541 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 2.404 -6.765 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 1.409 -5.580 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 1.931 -4.113 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 0.827 -2.919 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 1.383 -1.428 0.000 0.00 0.00 C+0 HETATM 25 O UNK 0 0.819 0.336 0.000 0.00 0.00 O+0 HETATM 26 C UNK 0 0.868 2.069 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 -0.322 3.219 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 1.712 3.423 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 -1.148 -2.790 0.000 0.00 0.00 O+0 HETATM 30 C UNK 0 -2.777 -1.728 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 -4.405 -2.084 0.000 0.00 0.00 O+0 HETATM 32 C UNK 0 -3.650 -0.358 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 3.557 -3.798 0.000 0.00 0.00 C+0 HETATM 34 O UNK 0 4.937 -2.838 0.000 0.00 0.00 O+0 HETATM 35 C UNK 0 4.468 -5.071 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 5.532 -3.921 0.000 0.00 0.00 C+0 HETATM 37 O UNK 0 5.831 -5.710 0.000 0.00 0.00 O+0 HETATM 38 C UNK 0 0.336 -5.156 0.000 0.00 0.00 C+0 HETATM 39 O UNK 0 -0.846 -6.452 0.000 0.00 0.00 O+0 HETATM 40 C UNK 0 -2.460 -7.011 0.000 0.00 0.00 C+0 HETATM 41 O UNK 0 -3.910 -6.426 0.000 0.00 0.00 O+0 HETATM 42 C UNK 0 -3.373 -8.385 0.000 0.00 0.00 C+0 HETATM 43 O UNK 0 0.461 -6.871 0.000 0.00 0.00 O+0 HETATM 44 O UNK 0 2.670 -8.428 0.000 0.00 0.00 O+0 HETATM 45 C UNK 0 2.746 -10.094 0.000 0.00 0.00 C+0 HETATM 46 O UNK 0 4.047 -11.034 0.000 0.00 0.00 O+0 HETATM 47 C UNK 0 1.451 -11.131 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 1.915 -12.599 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 0.875 -13.735 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 -0.629 -13.403 0.000 0.00 0.00 C+0 HETATM 51 O UNK 0 -1.669 -14.539 0.000 0.00 0.00 O+0 HETATM 52 N UNK 0 -1.093 -11.934 0.000 0.00 0.00 N+0 HETATM 53 C UNK 0 -0.053 -10.798 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 -2.596 -11.602 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 9.103 -7.853 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 10.346 -6.227 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 3.828 0.277 0.000 0.00 0.00 C+0 HETATM 58 O UNK 0 1.678 -2.588 0.000 0.00 0.00 O+0 HETATM 59 C UNK 0 0.128 -1.776 0.000 0.00 0.00 C+0 HETATM 60 O UNK 0 -1.463 -1.447 0.000 0.00 0.00 O+0 HETATM 61 C UNK 0 -0.311 -0.265 0.000 0.00 0.00 C+0 CONECT 1 2 33 58 CONECT 2 1 3 24 CONECT 3 2 4 34 57 CONECT 4 3 5 CONECT 5 4 6 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 13 CONECT 9 8 10 14 CONECT 10 9 11 CONECT 11 10 12 CONECT 12 11 13 CONECT 13 12 8 CONECT 14 9 15 56 CONECT 15 14 16 55 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 CONECT 19 18 20 35 CONECT 20 19 21 44 CONECT 21 20 22 43 CONECT 22 21 23 33 38 CONECT 23 22 24 29 CONECT 24 23 2 25 CONECT 25 24 26 CONECT 26 25 27 28 CONECT 27 26 CONECT 28 26 CONECT 29 23 30 CONECT 30 29 31 32 CONECT 31 30 CONECT 32 30 CONECT 33 22 1 34 35 CONECT 34 33 3 CONECT 35 33 19 36 37 CONECT 36 35 CONECT 37 35 CONECT 38 22 39 CONECT 39 38 40 CONECT 40 39 41 42 CONECT 41 40 CONECT 42 40 CONECT 43 21 CONECT 44 20 45 CONECT 45 44 46 47 CONECT 46 45 CONECT 47 45 48 53 CONECT 48 47 49 CONECT 49 48 50 CONECT 50 49 51 52 CONECT 51 50 CONECT 52 50 53 54 CONECT 53 52 47 CONECT 54 52 CONECT 55 15 CONECT 56 14 CONECT 57 3 CONECT 58 1 59 CONECT 59 58 60 61 CONECT 60 59 CONECT 61 59 MASTER 0 0 0 0 0 0 0 0 61 0 132 0 END SMILES for NP0069858 ((+)-Emarginatine)C[C@@H]1[C@H](C)C(=O)O[C@@H]2[C@@H](OC(=O)C3=CN(C)C(=O)C=C3)[C@@H](O)[C@]3(COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4[C@@H](OC(C)=O)[C@@]3(O[C@]4(C)COC(=O)C3=C1N=CC=C3)[C@@]2(C)O INCHI for NP0069858 ((+)-Emarginatine)InChI=1S/C41H48N2O18/c1-18-19(2)35(50)60-33-30(59-36(51)24-12-13-26(48)43(9)15-24)31(49)40(17-54-20(3)44)34(58-23(6)47)29(56-21(4)45)27-32(57-22(5)46)41(40,39(33,8)53)61-38(27,7)16-55-37(52)25-11-10-14-42-28(18)25/h10-15,18-19,27,29-34,49,53H,16-17H2,1-9H3/t18-,19+,27+,29-,30+,31-,32?,33-,34+,38-,39+,40-,41-/m1/s1 3D Structure for NP0069858 ((+)-Emarginatine) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C41H48N2O18 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 856.8310 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 856.29021 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1R,3S,13R,14S,17R,18S,19S,20R,21R,22R,23S,24R,25S)-21,22,24-tris(acetyloxy)-20-[(acetyloxy)methyl]-19,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0^{1,20}.0^{3,23}.0^{7,12}]pentacosa-7(12),8,10-trien-18-yl 1-methyl-6-oxo-1,6-dihydropyridine-3-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1R,3S,13R,14S,17R,18S,19S,20R,21R,22R,23S,24R,25S)-21,22,24-tris(acetyloxy)-20-[(acetyloxy)methyl]-19,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0^{1,20}.0^{3,23}.0^{7,12}]pentacosa-7(12),8,10-trien-18-yl 1-methyl-6-oxopyridine-3-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | C[C@@H]1[C@H](C)C(=O)O[C@@H]2[C@@H](OC(=O)C3=CN(C)C(=O)C=C3)[C@@H](O)[C@]3(COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4[C@@H](OC(C)=O)[C@@]3(O[C@]4(C)COC(=O)C3=C1N=CC=C3)[C@@]2(C)O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C41H48N2O18/c1-18-19(2)35(50)60-33-30(59-36(51)24-12-13-26(48)43(9)15-24)31(49)40(17-54-20(3)44)34(58-23(6)47)29(56-21(4)45)27-32(57-22(5)46)41(40,39(33,8)53)61-38(27,7)16-55-37(52)25-11-10-14-42-28(18)25/h10-15,18-19,27,29-34,49,53H,16-17H2,1-9H3/t18-,19+,27+,29-,30+,31-,32?,33-,34+,38-,39+,40-,41-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | GEQVEDBUJSREGY-UVYDPIQASA-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 |