Showing NP-Card for Iristectorene B (NP0138931)
Record Information | ||||||||||||||||
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Version | 1.0 | |||||||||||||||
Created at | 2022-06-29 19:29:49 UTC | |||||||||||||||
Updated at | 2022-06-29 19:29:49 UTC | |||||||||||||||
NP-MRD ID | NP0138931 | |||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||
Natural Product Identification | ||||||||||||||||
Common Name | Iristectorene B | |||||||||||||||
Description | Iristectorene B is found in Iris domestica and Iris tectorum. | |||||||||||||||
Structure | MOL for NP0138931 (Iristectorene B)Mrv1652306292221292D 49 49 0 0 1 0 999 V2000 -5.7158 -10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -11.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -10.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -10.7250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1447 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -9.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -10.7250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8592 -11.1375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2465 -11.8659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4719 -11.8659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9090 -12.5656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7335 -12.5368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1707 -13.2364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7834 -13.9649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9952 -13.2076 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.4324 -13.9073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2569 -13.8785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6941 -14.5781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3068 -15.3065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5186 -14.5493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9558 -15.2490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7803 -15.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2175 -15.9198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0420 -15.8910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8301 -16.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3825 -12.4792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3981 -10.7538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0108 -11.4246 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 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 20 19 1 6 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 21 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 20 29 1 0 0 0 0 29 30 1 6 0 0 0 29 31 1 1 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 36 47 1 6 0 0 0 28 48 1 1 0 0 0 28 49 1 6 0 0 0 M END 3D MOL for NP0138931 (Iristectorene B)RDKit 3D 125125 0 0 0 0 0 0 0 0999 V2000 14.2278 -0.1038 1.9887 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5841 -1.3818 1.3055 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8413 -1.6048 -0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1078 -0.5465 -1.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3901 -0.6957 -2.2894 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9399 -0.5238 -2.3843 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0183 -1.3203 -1.5619 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5450 -1.0425 -1.9318 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7328 -1.8720 -0.9947 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2471 -1.7519 -1.1607 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7602 -0.3395 -0.9964 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -0.3137 -1.1192 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7173 1.0950 -1.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2145 1.0022 -1.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6360 -0.1113 -1.0866 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4359 2.1447 -1.1166 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0034 2.1390 -1.1538 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5649 1.5470 0.1499 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9611 1.4633 0.2977 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2280 0.8933 1.6079 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7079 -0.4123 2.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4911 -1.4925 1.3477 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0707 -2.7117 2.0569 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7633 -1.6231 -0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5183 -2.7077 -0.6208 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3691 -0.4799 3.4923 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4603 0.0923 4.3385 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2419 1.2187 3.7820 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7004 2.5586 4.1314 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5291 1.1455 4.3750 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5514 1.0755 2.2704 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3565 -0.2391 2.2332 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4131 2.2113 1.9372 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9850 2.4176 0.5924 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9041 1.3129 0.1311 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1771 1.6464 -0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6454 3.0184 0.1199 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1602 0.5823 -0.5227 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.6708 0.8612 -1.7693 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2244 0.4995 0.5643 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2727 -0.5028 0.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5525 -0.1432 0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8987 1.2914 0.4041 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5876 -1.1507 -0.0854 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2924 -0.7412 -1.3707 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2964 -0.6996 -2.4713 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4353 -1.4610 -3.5531 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4185 -1.3774 -4.6094 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5835 -2.3676 -3.7055 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1214 0.1126 1.9647 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8311 0.7715 1.6845 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4496 -0.2460 3.0877 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3190 -2.2284 1.9694 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6827 -1.3885 1.1616 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8265 -1.9168 0.1288 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3674 -2.5506 -0.4211 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2216 -0.5220 -1.2499 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9583 0.4935 -0.5709 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8770 -0.0386 -3.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6147 -1.7388 -2.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6643 -0.5502 -3.4901 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7460 0.5930 -2.1479 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2141 -2.3840 -1.6204 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0904 -0.9032 -0.4947 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3843 0.0307 -1.8670 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4068 -1.3649 -2.9807 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9859 -1.6703 0.0714 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9867 -2.9551 -1.1857 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9709 -2.1769 -2.1591 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7846 -2.4174 -0.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9772 -0.0474 0.0735 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2659 0.3811 -1.6351 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7758 -0.9367 -0.3506 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9490 -0.7032 -2.1225 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9570 1.4492 0.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1248 1.7355 -1.7883 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6861 3.1919 -1.2354 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6465 1.5508 -2.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0408 0.5869 0.4017 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9525 2.2584 0.9420 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1891 2.6045 0.4336 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5025 1.2427 -0.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5493 1.6017 2.2799 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2693 -3.5101 1.3288 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0310 -2.4712 2.5267 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7060 -3.1032 2.7370 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1670 -0.8608 -0.6418 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1637 -1.4882 3.8281 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5914 0.0942 3.6277 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0908 -0.6936 4.8188 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9129 0.5324 5.2474 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4841 3.2384 4.5723 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2621 3.1434 3.3034 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8950 2.5168 4.9072 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3995 1.3882 5.3396 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1189 -0.8100 3.1304 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1146 -0.8571 1.3638 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4215 0.0573 2.3287 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3366 2.1727 2.6322 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 3.2068 2.2718 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3202 2.6218 -0.2468 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6041 3.3894 0.6455 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5492 0.3003 -0.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1861 3.7749 -0.5501 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5798 3.3351 1.2045 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7329 3.0652 -0.1072 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6608 -0.4072 -0.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6222 0.0665 -2.3899 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6977 1.4731 0.7259 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6705 0.2573 1.5153 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9997 -1.5363 0.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6088 1.6241 1.4262 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9810 1.4541 0.3218 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4048 1.9728 -0.3111 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1263 -2.1418 -0.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3113 -1.1338 0.7761 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6962 0.2979 -1.2207 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1479 -1.3865 -1.5882 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4497 -0.0168 -2.3491 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4119 -0.3765 -5.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5933 -2.1522 -5.4085 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4265 -1.5983 -4.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3620 -3.1032 -4.5237 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4550 -1.7366 -4.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7891 -2.9629 -2.8146 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 28 30 1 1 28 31 1 0 31 32 1 1 31 33 1 0 33 34 1 0 34 35 1 0 35 36 2 0 36 37 1 0 36 38 1 0 38 39 1 0 38 40 1 0 40 41 1 0 41 42 2 0 42 43 1 0 42 44 1 0 44 45 1 0 45 46 1 0 46 47 2 3 47 48 1 0 47 49 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 31 20 1 0 1 50 1 0 1 51 1 0 1 52 1 0 2 53 1 0 2 54 1 0 3 55 1 0 3 56 1 0 4 57 1 0 4 58 1 0 5 59 1 0 5 60 1 0 6 61 1 0 6 62 1 0 7 63 1 0 7 64 1 0 8 65 1 0 8 66 1 0 9 67 1 0 9 68 1 0 10 69 1 0 10 70 1 0 11 71 1 0 11 72 1 0 12 73 1 0 12 74 1 0 13 75 1 0 13 76 1 0 17 77 1 0 17 78 1 0 18 79 1 0 18 80 1 0 19 81 1 0 19 82 1 0 20 83 1 1 26 88 1 0 26 89 1 0 27 90 1 0 27 91 1 0 29 92 1 0 29 93 1 0 29 94 1 0 30 95 1 0 32 96 1 0 32 97 1 0 32 98 1 0 33 99 1 0 33100 1 0 34101 1 0 34102 1 0 35103 1 0 37104 1 0 37105 1 0 37106 1 0 38107 1 6 39108 1 0 40109 1 0 40110 1 0 41111 1 0 43112 1 0 43113 1 0 43114 1 0 44115 1 0 44116 1 0 45117 1 0 45118 1 0 46119 1 0 48120 1 0 48121 1 0 48122 1 0 49123 1 0 49124 1 0 49125 1 0 23 84 1 0 23 85 1 0 23 86 1 0 24 87 1 0 M END 3D SDF for NP0138931 (Iristectorene B)Mrv1652306292221292D 49 49 0 0 1 0 999 V2000 -5.7158 -10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -11.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -10.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -10.7250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1447 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -9.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -10.7250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8592 -11.1375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2465 -11.8659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4719 -11.8659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9090 -12.5656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7335 -12.5368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1707 -13.2364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7834 -13.9649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9952 -13.2076 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.4324 -13.9073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2569 -13.8785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6941 -14.5781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3068 -15.3065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5186 -14.5493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9558 -15.2490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7803 -15.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2175 -15.9198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0420 -15.8910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8301 -16.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3825 -12.4792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3981 -10.7538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0108 -11.4246 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 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 20 19 1 6 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 21 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 20 29 1 0 0 0 0 29 30 1 6 0 0 0 29 31 1 1 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 36 47 1 6 0 0 0 28 48 1 1 0 0 0 28 49 1 6 0 0 0 M END > <DATABASE_ID> NP0138931 > <DATABASE_NAME> NP-MRD > <SMILES> CCCCCCCCCCCCCC(=O)OCCC[C@@H]1\C(CC[C@](C)(O)[C@@]1(C)CC\C=C(/C)[C@H](O)C\C=C(/C)CCC=C(C)C)=C(\C)C=O > <INCHI_IDENTIFIER> InChI=1S/C44H76O5/c1-9-10-11-12-13-14-15-16-17-18-19-27-42(47)49-33-22-26-40-39(38(6)34-45)30-32-44(8,48)43(40,7)31-21-25-37(5)41(46)29-28-36(4)24-20-23-35(2)3/h23,25,28,34,40-41,46,48H,9-22,24,26-27,29-33H2,1-8H3/b36-28+,37-25+,39-38-/t40-,41-,43+,44+/m1/s1 > <INCHI_KEY> UHFDAENQNSFKSB-UAOBIYCZSA-N > <FORMULA> C44H76O5 > <MOLECULAR_WEIGHT> 685.087 > <EXACT_MASS> 684.569275547 > <JCHEM_ACCEPTOR_COUNT> 4 > <JCHEM_ATOM_COUNT> 125 > <JCHEM_AVERAGE_POLARIZABILITY> 87.38466997379511 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 3-[(1R,2S,3S,6Z)-3-hydroxy-2-[(3E,5R,7E)-5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-2,3-dimethyl-6-(1-oxopropan-2-ylidene)cyclohexyl]propyl tetradecanoate > <ALOGPS_LOGP> 9.02 > <JCHEM_LOGP> 11.426415846000003 > <ALOGPS_LOGS> -6.45 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 1 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_ACIDIC> 18.18181722852016 > <JCHEM_PKA_STRONGEST_BASIC> -0.25246013468255313 > <JCHEM_POLAR_SURFACE_AREA> 83.83000000000001 > <JCHEM_REFRACTIVITY> 210.84880000000004 > <JCHEM_ROTATABLE_BOND_COUNT> 27 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.45e-04 g/l > <JCHEM_TRADITIONAL_IUPAC> 3-[(1R,2S,3S,6Z)-3-hydroxy-2-[(3E,5R,7E)-5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-2,3-dimethyl-6-(1-oxopropan-2-ylidene)cyclohexyl]propyl tetradecanoate > <JCHEM_VEBER_RULE> 0 $$$$ PDB for NP0138931 (Iristectorene B)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 -10.669 -20.020 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -9.336 -20.790 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -8.002 -20.020 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -6.668 -20.790 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -5.335 -20.020 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -4.001 -20.790 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -2.667 -20.020 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -1.334 -20.790 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 0.000 -20.020 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 1.334 -20.790 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 2.667 -20.020 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 4.001 -20.790 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 5.335 -20.020 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 6.668 -20.790 0.000 0.00 0.00 C+0 HETATM 15 O UNK 0 6.668 -22.330 0.000 0.00 0.00 O+0 HETATM 16 O UNK 0 8.002 -20.020 0.000 0.00 0.00 O+0 HETATM 17 C UNK 0 9.336 -20.790 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 10.669 -20.020 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 12.003 -20.790 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 13.337 -20.020 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 13.337 -18.480 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 12.003 -17.710 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 12.003 -16.170 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 10.669 -18.480 0.000 0.00 0.00 C+0 HETATM 25 O UNK 0 9.336 -17.710 0.000 0.00 0.00 O+0 HETATM 26 C UNK 0 14.670 -17.710 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 16.004 -18.480 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 16.004 -20.020 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 14.670 -20.790 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 15.393 -22.150 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 13.947 -22.150 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 14.764 -23.456 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 16.303 -23.402 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 17.119 -24.708 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 16.396 -26.068 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 18.658 -24.654 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 19.474 -25.960 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 21.013 -25.906 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 21.829 -27.212 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 21.106 -28.572 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 23.368 -27.159 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 24.184 -28.465 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 25.723 -28.411 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 26.539 -29.717 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 28.078 -29.663 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 25.816 -31.077 0.000 0.00 0.00 C+0 HETATM 47 O UNK 0 19.381 -23.294 0.000 0.00 0.00 O+0 HETATM 48 C UNK 0 17.543 -20.074 0.000 0.00 0.00 C+0 HETATM 49 O UNK 0 16.820 -21.326 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 CONECT 3 2 4 CONECT 4 3 5 CONECT 5 4 6 CONECT 6 5 7 CONECT 7 6 8 CONECT 8 7 9 CONECT 9 8 10 CONECT 10 9 11 CONECT 11 10 12 CONECT 12 11 13 CONECT 13 12 14 CONECT 14 13 15 16 CONECT 15 14 CONECT 16 14 17 CONECT 17 16 18 CONECT 18 17 19 CONECT 19 18 20 CONECT 20 19 21 29 CONECT 21 20 22 26 CONECT 22 21 23 24 CONECT 23 22 CONECT 24 22 25 CONECT 25 24 CONECT 26 21 27 CONECT 27 26 28 CONECT 28 27 29 48 49 CONECT 29 28 20 30 31 CONECT 30 29 CONECT 31 29 32 CONECT 32 31 33 CONECT 33 32 34 CONECT 34 33 35 36 CONECT 35 34 CONECT 36 34 37 47 CONECT 37 36 38 CONECT 38 37 39 CONECT 39 38 40 41 CONECT 40 39 CONECT 41 39 42 CONECT 42 41 43 CONECT 43 42 44 CONECT 44 43 45 46 CONECT 45 44 CONECT 46 44 CONECT 47 36 CONECT 48 28 CONECT 49 28 MASTER 0 0 0 0 0 0 0 0 49 0 98 0 END SMILES for NP0138931 (Iristectorene B)CCCCCCCCCCCCCC(=O)OCCC[C@@H]1\C(CC[C@](C)(O)[C@@]1(C)CC\C=C(/C)[C@H](O)C\C=C(/C)CCC=C(C)C)=C(\C)C=O INCHI for NP0138931 (Iristectorene B)InChI=1S/C44H76O5/c1-9-10-11-12-13-14-15-16-17-18-19-27-42(47)49-33-22-26-40-39(38(6)34-45)30-32-44(8,48)43(40,7)31-21-25-37(5)41(46)29-28-36(4)24-20-23-35(2)3/h23,25,28,34,40-41,46,48H,9-22,24,26-27,29-33H2,1-8H3/b36-28+,37-25+,39-38-/t40-,41-,43+,44+/m1/s1 3D Structure for NP0138931 (Iristectorene B) | |||||||||||||||
Synonyms | Not Available | |||||||||||||||
Chemical Formula | C44H76O5 | |||||||||||||||
Average Mass | 685.0870 Da | |||||||||||||||
Monoisotopic Mass | 684.56928 Da | |||||||||||||||
IUPAC Name | Not Available | |||||||||||||||
Traditional Name | Not Available | |||||||||||||||
CAS Registry Number | 156791-81-0 | |||||||||||||||
SMILES | CCCCCCCCCCCCCC(=O)OCCC[C@@H]1\C(CC[C@](C)(O)[C@@]1(C)CC\C=C(/C)[C@H](O)C\C=C(/C)CCC=C(C)C)=C(\C)C=O | |||||||||||||||
InChI Identifier | InChI=1S/C44H76O5/c1-9-10-11-12-13-14-15-16-17-18-19-27-42(47)49-33-22-26-40-39(38(6)34-45)30-32-44(8,48)43(40,7)31-21-25-37(5)41(46)29-28-36(4)24-20-23-35(2)3/h23,25,28,34,40-41,46,48H,9-22,24,26-27,29-33H2,1-8H3/b36-28+,37-25+,39-38-/t40-,41-,43+,44+/m1/s1 | |||||||||||||||
InChI Key | UHFDAENQNSFKSB-UAOBIYCZSA-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 |