Showing NP-Card for Mulberrofuran T (NP0055453)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2022-04-28 01:30:04 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2022-04-28 01:30:04 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0055453 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Mulberrofuran T | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Mulberrofuran T is found in Morus alba and Morus mongolica. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0055453 (Mulberrofuran T)Mrv1652304282203302D 53 58 0 0 1 0 999 V2000 -5.5784 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1659 -1.4124 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3409 -1.4124 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9284 -0.6979 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3409 0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1659 0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5784 0.7310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1034 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6909 0.0165 0.0000 C 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 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8659 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6909 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1034 -2.1269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 -1.3654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 -0.0305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.1271 0.0000 C 0 0 0 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 C 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 0.1271 0.0000 O 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 2.0701 1.3646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 2.1896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 2.6021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 2.6021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1034 0.7310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9284 -2.1269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2610 -2.6118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2503 -2.5033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0753 -2.5033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4878 -3.2177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1659 -4.2703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3409 -4.2703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9284 -3.5558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1034 -3.5558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9284 -4.9848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3409 -5.6992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9284 -6.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3409 -7.1282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1034 -6.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5784 -4.9848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5784 -2.1269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1659 -2.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5784 -3.5558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4034 -3.5558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8159 -2.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4034 -2.1269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8159 -4.2703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3409 -2.8414 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 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 4 8 1 6 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 13 14 1 0 0 0 0 11 15 1 0 0 0 0 15 16 2 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 15 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 17 23 2 0 0 0 0 21 24 1 0 0 0 0 20 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 9 30 1 0 0 0 0 3 31 1 6 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 33 38 1 0 0 0 0 38 39 1 0 0 0 0 37 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 36 45 1 0 0 0 0 2 46 1 1 0 0 0 46 47 2 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 46 51 1 0 0 0 0 49 52 1 0 0 0 0 47 53 1 0 0 0 0 M END 3D MOL for NP0055453 (Mulberrofuran T)RDKit 3D 97102 0 0 0 0 0 0 0 0999 V2000 -0.9525 5.7067 0.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2140 5.0235 0.2054 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2187 5.7947 -0.5708 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4203 3.7530 0.5793 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6358 2.9753 0.2563 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2125 1.7138 -0.4497 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8547 1.7804 -1.7843 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9074 3.0179 -2.4450 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4563 0.6349 -2.4305 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4147 -0.5641 -1.7533 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7595 -0.6608 -0.4438 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7226 -1.9494 0.2929 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1091 -1.8427 1.4829 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3007 -3.1902 -0.2694 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0099 -3.4194 -0.9010 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1431 -2.5108 -0.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0847 -2.5280 -1.8334 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7811 -3.3546 -2.9050 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2168 -1.7738 -1.8034 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5427 -0.9459 -0.7534 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7725 -0.1516 -0.7621 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7252 -0.2067 -1.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7021 0.6705 -1.4006 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8800 1.0081 -2.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6982 1.9346 -1.4528 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3297 2.5158 -0.2413 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1376 3.4595 0.3758 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1439 2.1682 0.3853 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7537 2.8183 1.6903 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6981 3.8348 1.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8879 5.0961 1.7106 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0949 5.6780 2.3217 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7748 6.0441 1.3902 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3205 1.2326 -0.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1593 0.7106 0.1422 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6549 -0.9183 0.2823 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4728 -1.7007 0.2634 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3454 -1.6070 1.3679 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4643 -4.8393 -0.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2319 -5.8563 -0.5967 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6803 -7.2338 -0.4625 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7142 -5.5729 -0.5188 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7172 -4.4259 0.5721 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0928 -4.4026 1.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1639 -4.6398 0.1918 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4851 -4.5407 0.5733 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8075 -4.1943 1.8659 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1230 -4.0807 2.2947 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7819 -3.9553 2.7502 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4484 -4.0623 2.3458 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4847 -3.8192 3.3140 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1653 0.5119 0.2076 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5175 0.4178 1.5409 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3757 5.1479 1.3554 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1521 6.7279 1.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3247 5.8286 -0.3178 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0780 6.8934 -0.3424 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1511 5.6190 -1.6580 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2429 5.5749 -0.1553 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6548 3.2389 1.1599 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3232 2.8030 1.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2252 3.5924 -0.4983 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6416 3.0205 -3.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1728 0.6920 -3.4895 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0973 -1.4104 -2.3466 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1322 -3.3557 -1.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2515 -3.4751 -2.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3705 -3.4412 -3.7004 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9375 -1.7951 -2.6351 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7135 -0.8201 -2.6559 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1209 0.5228 -2.9838 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6204 2.1935 -1.9559 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9992 3.7103 -0.0858 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4140 2.0555 2.4198 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6544 3.2699 2.1027 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7915 3.4557 0.9676 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8540 5.7883 1.5128 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4530 4.9928 3.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8597 6.6805 2.7778 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2132 7.0281 1.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1257 6.1251 2.2668 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2483 5.6710 0.4899 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8482 -0.2915 1.1353 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1571 -1.0253 2.1551 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6021 -4.9440 -0.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4864 -7.8679 -0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1854 -7.2386 0.2539 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3776 -7.6914 -1.4131 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2099 -6.4071 -0.0703 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1017 -5.2224 -1.4567 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9714 -4.6746 1.2826 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9177 -4.9096 -0.8216 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2688 -4.7396 -0.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6776 -4.8230 2.6874 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0117 -3.6765 3.7893 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7612 -3.5705 4.2428 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8096 1.1935 2.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 32 31 1 0 31 33 1 0 31 30 2 3 30 29 1 0 29 28 1 0 28 34 2 0 34 35 1 0 35 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 21 20 1 0 20 19 2 0 19 17 1 0 17 18 1 0 17 16 2 0 16 15 1 0 15 39 1 0 39 40 2 0 40 41 1 0 40 42 1 0 42 43 1 0 43 14 1 0 14 12 1 0 12 13 2 0 12 11 1 0 11 10 2 0 10 9 1 0 9 7 2 0 7 8 1 0 7 6 1 0 6 5 1 0 5 4 1 0 4 2 2 3 2 1 1 0 2 3 1 0 6 52 2 0 52 53 1 0 43 44 1 0 44 50 2 0 50 51 1 0 50 49 1 0 49 47 2 0 47 48 1 0 47 46 1 0 46 45 2 0 16 37 1 0 37 38 1 0 37 36 2 0 26 28 1 0 36 20 1 0 23 34 1 0 14 15 1 0 52 11 1 0 45 44 1 0 32 77 1 0 32 78 1 0 32 79 1 0 33 80 1 0 33 81 1 0 33 82 1 0 30 76 1 0 29 74 1 0 29 75 1 0 22 70 1 0 24 71 1 0 25 72 1 0 27 73 1 0 19 69 1 0 18 68 1 0 15 67 1 6 39 85 1 0 41 86 1 0 41 87 1 0 41 88 1 0 42 89 1 0 42 90 1 0 43 91 1 1 14 66 1 6 10 65 1 0 9 64 1 0 8 63 1 0 5 61 1 0 5 62 1 0 4 60 1 0 1 54 1 0 1 55 1 0 1 56 1 0 3 57 1 0 3 58 1 0 3 59 1 0 53 97 1 0 51 96 1 0 49 95 1 0 48 94 1 0 46 93 1 0 45 92 1 0 38 84 1 0 36 83 1 0 M END 3D SDF for NP0055453 (Mulberrofuran T)Mrv1652304282203302D 53 58 0 0 1 0 999 V2000 -5.5784 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1659 -1.4124 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3409 -1.4124 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9284 -0.6979 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3409 0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1659 0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5784 0.7310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1034 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6909 0.0165 0.0000 C 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 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8659 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6909 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1034 -2.1269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 -1.3654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 -0.0305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.1271 0.0000 C 0 0 0 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 C 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 0.1271 0.0000 O 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 2.0701 1.3646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 2.1896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 2.6021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 2.6021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1034 0.7310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9284 -2.1269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2610 -2.6118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2503 -2.5033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0753 -2.5033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4878 -3.2177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1659 -4.2703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3409 -4.2703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9284 -3.5558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1034 -3.5558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9284 -4.9848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3409 -5.6992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9284 -6.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3409 -7.1282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1034 -6.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5784 -4.9848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5784 -2.1269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1659 -2.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5784 -3.5558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4034 -3.5558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8159 -2.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4034 -2.1269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8159 -4.2703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3409 -2.8414 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 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 4 8 1 6 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 13 14 1 0 0 0 0 11 15 1 0 0 0 0 15 16 2 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 15 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 17 23 2 0 0 0 0 21 24 1 0 0 0 0 20 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 9 30 1 0 0 0 0 3 31 1 6 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 33 38 1 0 0 0 0 38 39 1 0 0 0 0 37 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 36 45 1 0 0 0 0 2 46 1 1 0 0 0 46 47 2 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 46 51 1 0 0 0 0 49 52 1 0 0 0 0 47 53 1 0 0 0 0 M END > <DATABASE_ID> NP0055453 > <DATABASE_NAME> NP-MRD > <SMILES> CC(C)=CCC1=C2OC(=CC2=CC=C1O)C1=CC(O)=C([C@H]2C=C(C)C[C@@H]([C@H]2C(=O)C2=CC=C(O)C(CC=C(C)C)=C2O)C2=C(O)C=C(O)C=C2)C(O)=C1 > <INCHI_IDENTIFIER> InChI=1S/C44H44O9/c1-22(2)6-10-29-34(46)15-13-31(42(29)51)43(52)40-32(28-12-9-27(45)21-36(28)48)16-24(5)17-33(40)41-37(49)18-26(19-38(41)50)39-20-25-8-14-35(47)30(44(25)53-39)11-7-23(3)4/h6-9,12-15,17-21,32-33,40,45-51H,10-11,16H2,1-5H3/t32-,33+,40-/m1/s1 > <INCHI_KEY> XMXZFZDVDCIFKB-ZXJKJLPQSA-N > <FORMULA> C44H44O9 > <MOLECULAR_WEIGHT> 716.827 > <EXACT_MASS> 716.298532997 > <JCHEM_ACCEPTOR_COUNT> 8 > <JCHEM_ATOM_COUNT> 97 > <JCHEM_AVERAGE_POLARIZABILITY> 78.940144201782 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 7 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 2-[(1S,5S,6R)-6-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-5-[6-hydroxy-7-(3-methylbut-2-en-1-yl)-1-benzofuran-2-yl]benzene-1,3-diol > <ALOGPS_LOGP> 5.95 > <JCHEM_LOGP> 10.076007938666667 > <ALOGPS_LOGS> -4.48 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 6 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 8.226224198951364 > <JCHEM_PKA_STRONGEST_ACIDIC> 7.541596472347497 > <JCHEM_PKA_STRONGEST_BASIC> -4.963191119695218 > <JCHEM_POLAR_SURFACE_AREA> 171.82 > <JCHEM_REFRACTIVITY> 208.55550000000002 > <JCHEM_ROTATABLE_BOND_COUNT> 9 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.37e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> 2-[(1S,5S,6R)-6-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-5-[6-hydroxy-7-(3-methylbut-2-en-1-yl)-1-benzofuran-2-yl]benzene-1,3-diol > <JCHEM_VEBER_RULE> 0 $$$$ PDB for NP0055453 (Mulberrofuran T)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 -10.413 -1.303 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -9.643 -2.637 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -8.103 -2.637 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -7.333 -1.303 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -8.103 0.031 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -9.643 0.031 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -10.413 1.365 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -5.793 -1.303 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -5.023 0.031 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -3.483 0.031 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -2.713 -1.303 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -3.483 -2.637 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -5.023 -2.637 0.000 0.00 0.00 C+0 HETATM 14 O UNK 0 -5.793 -3.970 0.000 0.00 0.00 O+0 HETATM 15 C UNK 0 -1.173 -1.303 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -0.268 -2.549 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 1.197 -2.073 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 1.197 -0.533 0.000 0.00 0.00 C+0 HETATM 19 O UNK 0 -0.268 -0.057 0.000 0.00 0.00 O+0 HETATM 20 C UNK 0 2.530 0.237 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 3.864 -0.533 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 3.864 -2.073 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 2.530 -2.843 0.000 0.00 0.00 C+0 HETATM 24 O UNK 0 5.198 0.237 0.000 0.00 0.00 O+0 HETATM 25 C UNK 0 2.530 1.777 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 3.864 2.547 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 3.864 4.087 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 2.530 4.857 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 5.198 4.857 0.000 0.00 0.00 C+0 HETATM 30 O UNK 0 -5.793 1.365 0.000 0.00 0.00 O+0 HETATM 31 C UNK 0 -7.333 -3.970 0.000 0.00 0.00 C+0 HETATM 32 O UNK 0 -6.087 -4.875 0.000 0.00 0.00 O+0 HETATM 33 C UNK 0 -7.934 -4.673 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -9.474 -4.673 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -10.244 -6.006 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -9.643 -7.971 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -8.103 -7.971 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -7.333 -6.638 0.000 0.00 0.00 C+0 HETATM 39 O UNK 0 -5.793 -6.638 0.000 0.00 0.00 O+0 HETATM 40 C UNK 0 -7.333 -9.305 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 -8.103 -10.639 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 -7.333 -11.972 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 -8.103 -13.306 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 -5.793 -11.972 0.000 0.00 0.00 C+0 HETATM 45 O UNK 0 -10.413 -9.305 0.000 0.00 0.00 O+0 HETATM 46 C UNK 0 -10.413 -3.970 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 -9.643 -5.304 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 -10.413 -6.638 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 -11.953 -6.638 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 -12.723 -5.304 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 -11.953 -3.970 0.000 0.00 0.00 C+0 HETATM 52 O UNK 0 -12.723 -7.971 0.000 0.00 0.00 O+0 HETATM 53 O UNK 0 -8.103 -5.304 0.000 0.00 0.00 O+0 CONECT 1 2 6 CONECT 2 1 3 46 CONECT 3 2 4 31 CONECT 4 3 5 8 CONECT 5 4 6 CONECT 6 5 1 7 CONECT 7 6 CONECT 8 4 9 13 CONECT 9 8 10 30 CONECT 10 9 11 CONECT 11 10 12 15 CONECT 12 11 13 CONECT 13 12 8 14 CONECT 14 13 CONECT 15 11 16 19 CONECT 16 15 17 CONECT 17 16 18 23 CONECT 18 17 19 20 CONECT 19 18 15 CONECT 20 18 21 25 CONECT 21 20 22 24 CONECT 22 21 23 CONECT 23 22 17 CONECT 24 21 CONECT 25 20 26 CONECT 26 25 27 CONECT 27 26 28 29 CONECT 28 27 CONECT 29 27 CONECT 30 9 CONECT 31 3 32 33 CONECT 32 31 CONECT 33 31 34 38 CONECT 34 33 35 CONECT 35 34 36 CONECT 36 35 37 45 CONECT 37 36 38 40 CONECT 38 37 33 39 CONECT 39 38 CONECT 40 37 41 CONECT 41 40 42 CONECT 42 41 43 44 CONECT 43 42 CONECT 44 42 CONECT 45 36 CONECT 46 2 47 51 CONECT 47 46 48 53 CONECT 48 47 49 CONECT 49 48 50 52 CONECT 50 49 51 CONECT 51 50 46 CONECT 52 49 CONECT 53 47 MASTER 0 0 0 0 0 0 0 0 53 0 116 0 END SMILES for NP0055453 (Mulberrofuran T)CC(C)=CCC1=C2OC(=CC2=CC=C1O)C1=CC(O)=C([C@H]2C=C(C)C[C@@H]([C@H]2C(=O)C2=CC=C(O)C(CC=C(C)C)=C2O)C2=C(O)C=C(O)C=C2)C(O)=C1 INCHI for NP0055453 (Mulberrofuran T)InChI=1S/C44H44O9/c1-22(2)6-10-29-34(46)15-13-31(42(29)51)43(52)40-32(28-12-9-27(45)21-36(28)48)16-24(5)17-33(40)41-37(49)18-26(19-38(41)50)39-20-25-8-14-35(47)30(44(25)53-39)11-7-23(3)4/h6-9,12-15,17-21,32-33,40,45-51H,10-11,16H2,1-5H3/t32-,33+,40-/m1/s1 3D Structure for NP0055453 (Mulberrofuran T) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C44H44O9 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 716.8270 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 716.29853 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 2-[(1S,5S,6R)-6-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-5-[6-hydroxy-7-(3-methylbut-2-en-1-yl)-1-benzofuran-2-yl]benzene-1,3-diol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 2-[(1S,5S,6R)-6-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-5-[6-hydroxy-7-(3-methylbut-2-en-1-yl)-1-benzofuran-2-yl]benzene-1,3-diol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC(C)=CCC1=C2OC(=CC2=CC=C1O)C1=CC(O)=C([C@H]2C=C(C)C[C@@H]([C@H]2C(=O)C2=CC=C(O)C(CC=C(C)C)=C2O)C2=C(O)C=C(O)C=C2)C(O)=C1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C44H44O9/c1-22(2)6-10-29-34(46)15-13-31(42(29)51)43(52)40-32(28-12-9-27(45)21-36(28)48)16-24(5)17-33(40)41-37(49)18-26(19-38(41)50)39-20-25-8-14-35(47)30(44(25)53-39)11-7-23(3)4/h6-9,12-15,17-21,32-33,40,45-51H,10-11,16H2,1-5H3/t32-,33+,40-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | XMXZFZDVDCIFKB-ZXJKJLPQSA-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 |