Showing NP-Card for Simocyclinone D8 (NP0004170)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 01:40:01 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 16:48:26 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0004170 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Simocyclinone D8 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Simocyclinone D8 is found in Streptomyces and Streptomyces antibioticus Tu 6040. It was first documented in 2002 (PMID: 12014446). Based on a literature review very few articles have been published on (2E,4E,6E,8E)-10-{[(2R,3R,4R,6R)-3-(acetyloxy)-2-methyl-6-{2,7,9,11,13-pentahydroxy-5-methyl-3,18-dioxo-19-oxapentacyclo[8.8.1.0¹,¹⁰.0²,⁷.0¹²,¹⁷]Nonadeca-4,12(17),13,15-tetraen-14-yl}oxan-4-yl]oxy}-N-(8-chloro-4,7-dihydroxy-2-oxo-2H-chromen-3-yl)-10-oxodeca-2,4,6,8-tetraenimidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0004170 (Simocyclinone D8)Mrv1652307012117503D 108115 0 0 0 0 999 V2000 -0.6750 -2.2390 5.6465 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1616 -1.7377 4.3486 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0338 -1.2647 4.3864 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8433 -1.7334 3.1615 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2810 -1.2229 1.9583 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8908 0.2169 1.8220 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0594 1.1444 1.1396 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1757 0.1724 1.4797 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5336 -0.8294 0.4772 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6813 -0.2398 -0.1864 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7259 1.0173 -0.6906 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9274 1.6366 -1.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1215 0.9315 -0.9750 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0737 -0.3335 -0.4827 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8942 -0.9471 -0.0746 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8644 -2.2365 0.4369 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2826 -1.2546 -0.5151 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.9824 -2.1740 -1.5613 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5512 -0.6042 -0.8146 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.9846 -0.0271 -1.9978 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6402 0.7888 -0.8652 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.4080 1.5540 -1.2832 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4238 2.6479 -1.8530 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5950 1.2880 0.1312 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.2930 0.6807 1.4246 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6339 2.7235 0.4466 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8228 3.3196 1.2235 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6603 3.5586 -0.1455 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6572 3.0849 -0.8517 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7037 4.0064 -1.4428 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7701 1.6384 -1.0933 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.0038 0.8115 -0.1303 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.6621 0.8859 1.1334 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.0487 -0.6499 -0.4936 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.7430 -1.3375 -0.1750 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.7625 -2.5885 -0.8599 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2536 -1.0285 -0.2420 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4967 -1.9964 0.7331 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6394 -2.5493 0.1742 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7526 -3.8346 -0.3753 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2337 -4.5531 -0.4319 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0849 -4.2966 -0.8716 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0914 -3.4710 -0.7386 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4807 -3.7665 -1.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3897 -2.8519 -0.9875 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7910 -2.8956 -1.2964 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5495 -1.8289 -1.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9678 -1.6974 -1.2729 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5227 -0.5222 -0.9596 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8186 -0.0096 -1.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9351 1.2368 -0.7115 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0552 -0.6357 -1.3499 N 0 0 0 0 0 0 0 0 0 0 0 0 13.1423 0.3581 -1.2894 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5410 0.8873 -0.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1003 0.3809 1.1040 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4120 1.9548 -0.1056 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8120 2.5319 1.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6797 3.6382 1.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0824 4.0839 -0.1907 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9529 5.1973 -0.2605 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6971 3.5214 -1.3741 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2414 4.1418 -2.9293 Cl 0 0 0 0 0 0 0 0 0 0 0 0 14.8442 2.4337 -1.3658 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4517 1.8966 -2.4799 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6298 0.8917 -2.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2035 0.3175 -3.5145 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3549 -3.1082 5.5342 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2695 -1.4658 6.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1569 -2.6017 6.3156 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7860 -0.9789 2.1803 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8711 0.5625 2.9240 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6005 1.8535 1.8561 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9514 0.5800 0.6939 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4025 1.8339 0.4171 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8154 -1.7202 1.0563 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8286 1.6102 -0.8106 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9515 2.6359 -1.4943 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6367 -2.8461 0.5643 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3412 -1.7550 0.4629 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1023 -1.7252 -2.4246 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5124 1.1010 1.8100 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6055 4.6523 -0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0858 4.6305 -0.5936 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2291 4.7098 -2.1528 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4757 3.4224 -1.9515 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8759 1.4053 -0.9524 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5224 1.4230 -2.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2781 0.1095 1.2015 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8510 -1.1865 0.0756 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2747 -0.8131 -1.5588 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5834 -1.5890 0.8717 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5814 -2.6696 -1.3965 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3939 -1.7238 -1.1421 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7051 -0.2166 -0.6124 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3142 -2.7882 0.8658 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2421 -5.2468 -1.3183 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8747 -2.5034 -0.2598 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7679 -4.6831 -1.6215 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0174 -1.9035 -0.5374 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3040 -3.7418 -1.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9884 -0.9707 -0.6372 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6326 -2.4175 -1.6575 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7269 0.1771 -0.5377 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2086 -1.5737 -1.5862 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4795 -0.3977 1.2228 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4505 2.1452 1.9757 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9456 4.0402 1.9864 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2295 5.5118 -1.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 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 6 8 1 0 0 0 0 8 9 1 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 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 6 0 0 0 21 20 1 6 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 21 24 1 0 0 0 0 24 25 1 1 0 0 0 24 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 1 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 9 37 1 0 0 0 0 37 38 1 0 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 42 43 2 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 45 46 1 0 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 50 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 2 0 0 0 0 54 55 1 0 0 0 0 54 56 1 0 0 0 0 56 57 2 0 0 0 0 57 58 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 59 61 1 0 0 0 0 61 62 1 0 0 0 0 61 63 2 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 2 0 0 0 0 38 5 1 0 0 0 0 65 53 1 0 0 0 0 15 10 1 0 0 0 0 21 19 1 0 0 0 0 32 24 1 0 0 0 0 63 56 1 0 0 0 0 22 13 1 0 0 0 0 35 19 1 0 0 0 0 1 67 1 0 0 0 0 1 68 1 0 0 0 0 1 69 1 0 0 0 0 5 70 1 1 0 0 0 6 71 1 1 0 0 0 7 72 1 0 0 0 0 7 73 1 0 0 0 0 7 74 1 0 0 0 0 9 75 1 1 0 0 0 11 76 1 0 0 0 0 12 77 1 0 0 0 0 16 78 1 0 0 0 0 17 79 1 1 0 0 0 18 80 1 0 0 0 0 25 81 1 0 0 0 0 28 82 1 0 0 0 0 30 83 1 0 0 0 0 30 84 1 0 0 0 0 30 85 1 0 0 0 0 31 86 1 0 0 0 0 31 87 1 0 0 0 0 33 88 1 0 0 0 0 34 89 1 0 0 0 0 34 90 1 0 0 0 0 35 91 1 1 0 0 0 36 92 1 0 0 0 0 37 93 1 0 0 0 0 37 94 1 0 0 0 0 38 95 1 1 0 0 0 42 96 1 0 0 0 0 43 97 1 0 0 0 0 44 98 1 0 0 0 0 45 99 1 0 0 0 0 46100 1 0 0 0 0 47101 1 0 0 0 0 48102 1 0 0 0 0 49103 1 0 0 0 0 52104 1 0 0 0 0 55105 1 0 0 0 0 57106 1 0 0 0 0 58107 1 0 0 0 0 60108 1 0 0 0 0 M END 3D MOL for NP0004170 (Simocyclinone D8)RDKit 3D 108115 0 0 0 0 0 0 0 0999 V2000 -0.6750 -2.2390 5.6465 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1616 -1.7377 4.3486 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0338 -1.2647 4.3864 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8433 -1.7334 3.1615 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2810 -1.2229 1.9583 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8908 0.2169 1.8220 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0594 1.1444 1.1396 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1757 0.1724 1.4797 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5336 -0.8294 0.4772 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6813 -0.2398 -0.1864 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7259 1.0173 -0.6906 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9274 1.6366 -1.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1215 0.9315 -0.9750 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0737 -0.3335 -0.4827 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8942 -0.9471 -0.0746 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8644 -2.2365 0.4369 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2826 -1.2546 -0.5151 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.9824 -2.1740 -1.5613 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5512 -0.6042 -0.8146 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.9846 -0.0271 -1.9978 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6402 0.7888 -0.8652 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.4080 1.5540 -1.2832 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4238 2.6479 -1.8530 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5950 1.2880 0.1312 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.2930 0.6807 1.4246 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6339 2.7235 0.4466 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8228 3.3196 1.2235 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6603 3.5586 -0.1455 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6572 3.0849 -0.8517 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7037 4.0064 -1.4428 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7701 1.6384 -1.0933 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0038 0.8115 -0.1303 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.6621 0.8859 1.1334 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.0487 -0.6499 -0.4936 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7430 -1.3375 -0.1750 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.7625 -2.5885 -0.8599 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2536 -1.0285 -0.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4967 -1.9964 0.7331 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6394 -2.5493 0.1742 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7526 -3.8346 -0.3753 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2337 -4.5531 -0.4319 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0849 -4.2966 -0.8716 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0914 -3.4710 -0.7386 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4807 -3.7665 -1.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3897 -2.8519 -0.9875 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7910 -2.8956 -1.2964 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5495 -1.8289 -1.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9678 -1.6974 -1.2729 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5227 -0.5222 -0.9596 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8186 -0.0096 -1.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9351 1.2368 -0.7115 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0552 -0.6357 -1.3499 N 0 0 0 0 0 0 0 0 0 0 0 0 13.1423 0.3581 -1.2894 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5410 0.8873 -0.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1003 0.3809 1.1040 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4120 1.9548 -0.1056 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8120 2.5319 1.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6797 3.6382 1.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0824 4.0839 -0.1907 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9529 5.1973 -0.2605 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6971 3.5214 -1.3741 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2414 4.1418 -2.9293 Cl 0 0 0 0 0 0 0 0 0 0 0 0 14.8442 2.4337 -1.3658 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4517 1.8966 -2.4799 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6298 0.8917 -2.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2035 0.3175 -3.5145 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3549 -3.1082 5.5342 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2695 -1.4658 6.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1569 -2.6017 6.3156 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7860 -0.9789 2.1803 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8711 0.5625 2.9240 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6005 1.8535 1.8561 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9514 0.5800 0.6939 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4025 1.8339 0.4171 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8154 -1.7202 1.0563 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8286 1.6102 -0.8106 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9515 2.6359 -1.4943 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6367 -2.8461 0.5643 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3412 -1.7550 0.4629 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1023 -1.7252 -2.4246 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5124 1.1010 1.8100 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6055 4.6523 -0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0858 4.6305 -0.5936 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2291 4.7098 -2.1528 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4757 3.4224 -1.9515 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8759 1.4053 -0.9524 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5224 1.4230 -2.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2781 0.1095 1.2015 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8510 -1.1865 0.0756 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2747 -0.8131 -1.5588 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5834 -1.5890 0.8717 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5814 -2.6696 -1.3965 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3939 -1.7238 -1.1421 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7051 -0.2166 -0.6124 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3142 -2.7882 0.8658 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2421 -5.2468 -1.3183 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8747 -2.5034 -0.2598 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7679 -4.6831 -1.6215 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0174 -1.9035 -0.5374 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3040 -3.7418 -1.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9884 -0.9707 -0.6372 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6326 -2.4175 -1.6575 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7269 0.1771 -0.5377 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2086 -1.5737 -1.5862 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4795 -0.3977 1.2228 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4505 2.1452 1.9757 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9456 4.0402 1.9864 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2295 5.5118 -1.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 14 17 1 0 17 18 1 0 17 19 1 0 19 20 1 6 21 20 1 6 21 22 1 0 22 23 2 0 21 24 1 0 24 25 1 1 24 26 1 0 26 27 2 0 26 28 1 0 28 29 2 0 29 30 1 0 29 31 1 0 31 32 1 0 32 33 1 1 32 34 1 0 34 35 1 0 35 36 1 0 9 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 2 0 40 42 1 0 42 43 2 0 43 44 1 0 44 45 2 0 45 46 1 0 46 47 2 0 47 48 1 0 48 49 2 0 49 50 1 0 50 51 2 0 50 52 1 0 52 53 1 0 53 54 2 0 54 55 1 0 54 56 1 0 56 57 2 0 57 58 1 0 58 59 2 0 59 60 1 0 59 61 1 0 61 62 1 0 61 63 2 0 63 64 1 0 64 65 1 0 65 66 2 0 38 5 1 0 65 53 1 0 15 10 1 0 21 19 1 0 32 24 1 0 63 56 1 0 22 13 1 0 35 19 1 0 1 67 1 0 1 68 1 0 1 69 1 0 5 70 1 1 6 71 1 1 7 72 1 0 7 73 1 0 7 74 1 0 9 75 1 1 11 76 1 0 12 77 1 0 16 78 1 0 17 79 1 1 18 80 1 0 25 81 1 0 28 82 1 0 30 83 1 0 30 84 1 0 30 85 1 0 31 86 1 0 31 87 1 0 33 88 1 0 34 89 1 0 34 90 1 0 35 91 1 1 36 92 1 0 37 93 1 0 37 94 1 0 38 95 1 1 42 96 1 0 43 97 1 0 44 98 1 0 45 99 1 0 46100 1 0 47101 1 0 48102 1 0 49103 1 0 52104 1 0 55105 1 0 57106 1 0 58107 1 0 60108 1 0 M END 3D SDF for NP0004170 (Simocyclinone D8)Mrv1652307012117503D 108115 0 0 0 0 999 V2000 -0.6750 -2.2390 5.6465 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1616 -1.7377 4.3486 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0338 -1.2647 4.3864 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8433 -1.7334 3.1615 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2810 -1.2229 1.9583 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8908 0.2169 1.8220 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0594 1.1444 1.1396 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1757 0.1724 1.4797 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5336 -0.8294 0.4772 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6813 -0.2398 -0.1864 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7259 1.0173 -0.6906 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9274 1.6366 -1.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1215 0.9315 -0.9750 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0737 -0.3335 -0.4827 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8942 -0.9471 -0.0746 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8644 -2.2365 0.4369 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2826 -1.2546 -0.5151 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.9824 -2.1740 -1.5613 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5512 -0.6042 -0.8146 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.9846 -0.0271 -1.9978 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6402 0.7888 -0.8652 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.4080 1.5540 -1.2832 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4238 2.6479 -1.8530 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5950 1.2880 0.1312 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.2930 0.6807 1.4246 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6339 2.7235 0.4466 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8228 3.3196 1.2235 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6603 3.5586 -0.1455 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6572 3.0849 -0.8517 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7037 4.0064 -1.4428 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7701 1.6384 -1.0933 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.0038 0.8115 -0.1303 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.6621 0.8859 1.1334 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.0487 -0.6499 -0.4936 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.7430 -1.3375 -0.1750 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.7625 -2.5885 -0.8599 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2536 -1.0285 -0.2420 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4967 -1.9964 0.7331 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6394 -2.5493 0.1742 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7526 -3.8346 -0.3753 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2337 -4.5531 -0.4319 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0849 -4.2966 -0.8716 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0914 -3.4710 -0.7386 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4807 -3.7665 -1.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3897 -2.8519 -0.9875 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7910 -2.8956 -1.2964 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5495 -1.8289 -1.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9678 -1.6974 -1.2729 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5227 -0.5222 -0.9596 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8186 -0.0096 -1.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9351 1.2368 -0.7115 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0552 -0.6357 -1.3499 N 0 0 0 0 0 0 0 0 0 0 0 0 13.1423 0.3581 -1.2894 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5410 0.8873 -0.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1003 0.3809 1.1040 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4120 1.9548 -0.1056 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8120 2.5319 1.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6797 3.6382 1.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0824 4.0839 -0.1907 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9529 5.1973 -0.2605 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6971 3.5214 -1.3741 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2414 4.1418 -2.9293 Cl 0 0 0 0 0 0 0 0 0 0 0 0 14.8442 2.4337 -1.3658 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4517 1.8966 -2.4799 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6298 0.8917 -2.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2035 0.3175 -3.5145 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3549 -3.1082 5.5342 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2695 -1.4658 6.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1569 -2.6017 6.3156 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7860 -0.9789 2.1803 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8711 0.5625 2.9240 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6005 1.8535 1.8561 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9514 0.5800 0.6939 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4025 1.8339 0.4171 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8154 -1.7202 1.0563 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8286 1.6102 -0.8106 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9515 2.6359 -1.4943 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6367 -2.8461 0.5643 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3412 -1.7550 0.4629 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1023 -1.7252 -2.4246 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5124 1.1010 1.8100 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6055 4.6523 -0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0858 4.6305 -0.5936 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2291 4.7098 -2.1528 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4757 3.4224 -1.9515 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8759 1.4053 -0.9524 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5224 1.4230 -2.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2781 0.1095 1.2015 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8510 -1.1865 0.0756 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2747 -0.8131 -1.5588 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5834 -1.5890 0.8717 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5814 -2.6696 -1.3965 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3939 -1.7238 -1.1421 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7051 -0.2166 -0.6124 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3142 -2.7882 0.8658 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2421 -5.2468 -1.3183 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8747 -2.5034 -0.2598 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7679 -4.6831 -1.6215 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0174 -1.9035 -0.5374 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3040 -3.7418 -1.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9884 -0.9707 -0.6372 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6326 -2.4175 -1.6575 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7269 0.1771 -0.5377 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2086 -1.5737 -1.5862 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4795 -0.3977 1.2228 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4505 2.1452 1.9757 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9456 4.0402 1.9864 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2295 5.5118 -1.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 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 6 8 1 0 0 0 0 8 9 1 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 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 6 0 0 0 21 20 1 6 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 21 24 1 0 0 0 0 24 25 1 1 0 0 0 24 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 1 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 9 37 1 0 0 0 0 37 38 1 0 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 42 43 2 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 45 46 1 0 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 50 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 2 0 0 0 0 54 55 1 0 0 0 0 54 56 1 0 0 0 0 56 57 2 0 0 0 0 57 58 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 59 61 1 0 0 0 0 61 62 1 0 0 0 0 61 63 2 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 2 0 0 0 0 38 5 1 0 0 0 0 65 53 1 0 0 0 0 15 10 1 0 0 0 0 21 19 1 0 0 0 0 32 24 1 0 0 0 0 63 56 1 0 0 0 0 22 13 1 0 0 0 0 35 19 1 0 0 0 0 1 67 1 0 0 0 0 1 68 1 0 0 0 0 1 69 1 0 0 0 0 5 70 1 1 0 0 0 6 71 1 1 0 0 0 7 72 1 0 0 0 0 7 73 1 0 0 0 0 7 74 1 0 0 0 0 9 75 1 1 0 0 0 11 76 1 0 0 0 0 12 77 1 0 0 0 0 16 78 1 0 0 0 0 17 79 1 1 0 0 0 18 80 1 0 0 0 0 25 81 1 0 0 0 0 28 82 1 0 0 0 0 30 83 1 0 0 0 0 30 84 1 0 0 0 0 30 85 1 0 0 0 0 31 86 1 0 0 0 0 31 87 1 0 0 0 0 33 88 1 0 0 0 0 34 89 1 0 0 0 0 34 90 1 0 0 0 0 35 91 1 1 0 0 0 36 92 1 0 0 0 0 37 93 1 0 0 0 0 37 94 1 0 0 0 0 38 95 1 1 0 0 0 42 96 1 0 0 0 0 43 97 1 0 0 0 0 44 98 1 0 0 0 0 45 99 1 0 0 0 0 46100 1 0 0 0 0 47101 1 0 0 0 0 48102 1 0 0 0 0 49103 1 0 0 0 0 52104 1 0 0 0 0 55105 1 0 0 0 0 57106 1 0 0 0 0 58107 1 0 0 0 0 60108 1 0 0 0 0 M END > <DATABASE_ID> NP0004170 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC1=C([H])C([H])=C2C(O[H])=C(N([H])C(=O)C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])C(=O)O[C@]3([H])C([H])([H])[C@@]([H])(O[C@]([H])(C([H])([H])[H])[C@@]3([H])OC(=O)C([H])([H])[H])C3=C([H])C([H])=C4C(=O)[C@@]56O[C@]5([C@@]([H])(O[H])C4=C3O[H])[C@]([H])(O[H])C([H])([H])[C@]3(O[H])C([H])([H])C(=C([H])C(=O)[C@]63O[H])C([H])([H])[H])C(=O)OC2=C1Cl > <INCHI_IDENTIFIER> InChI=1S/C46H42ClNO18/c1-20-16-29(51)45(61)43(60,18-20)19-30(52)44-41(58)33-24(40(57)46(44,45)66-44)13-12-23(36(33)55)27-17-28(38(21(2)62-27)63-22(3)49)64-32(54)11-9-7-5-4-6-8-10-31(53)48-35-37(56)25-14-15-26(50)34(47)39(25)65-42(35)59/h4-16,21,27-28,30,38,41,50,52,55-56,58,60-61H,17-19H2,1-3H3,(H,48,53)/b6-4+,7-5+,10-8+,11-9+/t21-,27-,28-,30-,38-,41+,43-,44+,45-,46-/m1/s1 > <INCHI_KEY> PLEGMCYXNQPJNV-TYXWGSLYSA-N > <FORMULA> C46H42ClNO18 > <MOLECULAR_WEIGHT> 932.28 > <EXACT_MASS> 931.2090412 > <JCHEM_ACCEPTOR_COUNT> 15 > <JCHEM_ATOM_COUNT> 108 > <JCHEM_AVERAGE_POLARIZABILITY> 94.47519751076561 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 8 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2R,3R,4R,6R)-3-(acetyloxy)-2-methyl-6-[(1S,2R,7R,9R,10S,11S)-2,7,9,11,13-pentahydroxy-5-methyl-3,18-dioxo-19-oxapentacyclo[8.8.1.0^{1,10}.0^{2,7}.0^{12,17}]nonadeca-4,12,14,16-tetraen-14-yl]oxan-4-yl (2E,4E,6E,8E)-9-[(8-chloro-4,7-dihydroxy-2-oxo-2H-chromen-3-yl)carbamoyl]nona-2,4,6,8-tetraenoate > <ALOGPS_LOGP> 3.23 > <JCHEM_LOGP> 1.4917603720000003 > <ALOGPS_LOGS> -4.74 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 8 > <JCHEM_PHYSIOLOGICAL_CHARGE> -2 > <JCHEM_PKA> 6.57390809894022 > <JCHEM_PKA_STRONGEST_ACIDIC> 5.223840594615157 > <JCHEM_PKA_STRONGEST_BASIC> -3.37392520751325 > <JCHEM_POLAR_SURFACE_AREA> 305.51 > <JCHEM_REFRACTIVITY> 232.28480000000005 > <JCHEM_ROTATABLE_BOND_COUNT> 11 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.71e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (2R,3R,4R,6R)-3-(acetyloxy)-2-methyl-6-[(1S,2R,7R,9R,10S,11S)-2,7,9,11,13-pentahydroxy-5-methyl-3,18-dioxo-19-oxapentacyclo[8.8.1.0^{1,10}.0^{2,7}.0^{12,17}]nonadeca-4,12,14,16-tetraen-14-yl]oxan-4-yl (2E,4E,6E,8E)-9-[(8-chloro-4,7-dihydroxy-2-oxochromen-3-yl)carbamoyl]nona-2,4,6,8-tetraenoate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0004170 (Simocyclinone D8)RDKit 3D 108115 0 0 0 0 0 0 0 0999 V2000 -0.6750 -2.2390 5.6465 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1616 -1.7377 4.3486 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0338 -1.2647 4.3864 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8433 -1.7334 3.1615 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2810 -1.2229 1.9583 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8908 0.2169 1.8220 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0594 1.1444 1.1396 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1757 0.1724 1.4797 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5336 -0.8294 0.4772 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6813 -0.2398 -0.1864 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7259 1.0173 -0.6906 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9274 1.6366 -1.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1215 0.9315 -0.9750 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0737 -0.3335 -0.4827 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8942 -0.9471 -0.0746 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8644 -2.2365 0.4369 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2826 -1.2546 -0.5151 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.9824 -2.1740 -1.5613 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5512 -0.6042 -0.8146 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.9846 -0.0271 -1.9978 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6402 0.7888 -0.8652 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.4080 1.5540 -1.2832 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4238 2.6479 -1.8530 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5950 1.2880 0.1312 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.2930 0.6807 1.4246 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6339 2.7235 0.4466 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8228 3.3196 1.2235 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6603 3.5586 -0.1455 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6572 3.0849 -0.8517 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7037 4.0064 -1.4428 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7701 1.6384 -1.0933 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0038 0.8115 -0.1303 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.6621 0.8859 1.1334 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.0487 -0.6499 -0.4936 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7430 -1.3375 -0.1750 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.7625 -2.5885 -0.8599 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2536 -1.0285 -0.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4967 -1.9964 0.7331 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6394 -2.5493 0.1742 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7526 -3.8346 -0.3753 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2337 -4.5531 -0.4319 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0849 -4.2966 -0.8716 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0914 -3.4710 -0.7386 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4807 -3.7665 -1.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3897 -2.8519 -0.9875 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7910 -2.8956 -1.2964 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5495 -1.8289 -1.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9678 -1.6974 -1.2729 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5227 -0.5222 -0.9596 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8186 -0.0096 -1.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9351 1.2368 -0.7115 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0552 -0.6357 -1.3499 N 0 0 0 0 0 0 0 0 0 0 0 0 13.1423 0.3581 -1.2894 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5410 0.8873 -0.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1003 0.3809 1.1040 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4120 1.9548 -0.1056 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8120 2.5319 1.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6797 3.6382 1.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0824 4.0839 -0.1907 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9529 5.1973 -0.2605 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6971 3.5214 -1.3741 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2414 4.1418 -2.9293 Cl 0 0 0 0 0 0 0 0 0 0 0 0 14.8442 2.4337 -1.3658 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4517 1.8966 -2.4799 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6298 0.8917 -2.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2035 0.3175 -3.5145 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3549 -3.1082 5.5342 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2695 -1.4658 6.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1569 -2.6017 6.3156 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7860 -0.9789 2.1803 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8711 0.5625 2.9240 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6005 1.8535 1.8561 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9514 0.5800 0.6939 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4025 1.8339 0.4171 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8154 -1.7202 1.0563 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8286 1.6102 -0.8106 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9515 2.6359 -1.4943 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6367 -2.8461 0.5643 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3412 -1.7550 0.4629 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1023 -1.7252 -2.4246 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5124 1.1010 1.8100 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6055 4.6523 -0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0858 4.6305 -0.5936 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2291 4.7098 -2.1528 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4757 3.4224 -1.9515 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8759 1.4053 -0.9524 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5224 1.4230 -2.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2781 0.1095 1.2015 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8510 -1.1865 0.0756 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2747 -0.8131 -1.5588 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5834 -1.5890 0.8717 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5814 -2.6696 -1.3965 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3939 -1.7238 -1.1421 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7051 -0.2166 -0.6124 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3142 -2.7882 0.8658 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2421 -5.2468 -1.3183 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8747 -2.5034 -0.2598 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7679 -4.6831 -1.6215 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0174 -1.9035 -0.5374 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3040 -3.7418 -1.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9884 -0.9707 -0.6372 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6326 -2.4175 -1.6575 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7269 0.1771 -0.5377 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2086 -1.5737 -1.5862 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4795 -0.3977 1.2228 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4505 2.1452 1.9757 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9456 4.0402 1.9864 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2295 5.5118 -1.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 14 17 1 0 17 18 1 0 17 19 1 0 19 20 1 6 21 20 1 6 21 22 1 0 22 23 2 0 21 24 1 0 24 25 1 1 24 26 1 0 26 27 2 0 26 28 1 0 28 29 2 0 29 30 1 0 29 31 1 0 31 32 1 0 32 33 1 1 32 34 1 0 34 35 1 0 35 36 1 0 9 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 2 0 40 42 1 0 42 43 2 0 43 44 1 0 44 45 2 0 45 46 1 0 46 47 2 0 47 48 1 0 48 49 2 0 49 50 1 0 50 51 2 0 50 52 1 0 52 53 1 0 53 54 2 0 54 55 1 0 54 56 1 0 56 57 2 0 57 58 1 0 58 59 2 0 59 60 1 0 59 61 1 0 61 62 1 0 61 63 2 0 63 64 1 0 64 65 1 0 65 66 2 0 38 5 1 0 65 53 1 0 15 10 1 0 21 19 1 0 32 24 1 0 63 56 1 0 22 13 1 0 35 19 1 0 1 67 1 0 1 68 1 0 1 69 1 0 5 70 1 1 6 71 1 1 7 72 1 0 7 73 1 0 7 74 1 0 9 75 1 1 11 76 1 0 12 77 1 0 16 78 1 0 17 79 1 1 18 80 1 0 25 81 1 0 28 82 1 0 30 83 1 0 30 84 1 0 30 85 1 0 31 86 1 0 31 87 1 0 33 88 1 0 34 89 1 0 34 90 1 0 35 91 1 1 36 92 1 0 37 93 1 0 37 94 1 0 38 95 1 1 42 96 1 0 43 97 1 0 44 98 1 0 45 99 1 0 46100 1 0 47101 1 0 48102 1 0 49103 1 0 52104 1 0 55105 1 0 57106 1 0 58107 1 0 60108 1 0 M END PDB for NP0004170 (Simocyclinone D8)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 -0.675 -2.239 5.646 0.00 0.00 C+0 HETATM 2 C UNK 0 -0.162 -1.738 4.349 0.00 0.00 C+0 HETATM 3 O UNK 0 1.034 -1.265 4.386 0.00 0.00 O+0 HETATM 4 O UNK 0 -0.843 -1.733 3.162 0.00 0.00 O+0 HETATM 5 C UNK 0 -0.281 -1.223 1.958 0.00 0.00 C+0 HETATM 6 C UNK 0 -0.891 0.217 1.822 0.00 0.00 C+0 HETATM 7 C UNK 0 0.059 1.144 1.140 0.00 0.00 C+0 HETATM 8 O UNK 0 -2.176 0.172 1.480 0.00 0.00 O+0 HETATM 9 C UNK 0 -2.534 -0.829 0.477 0.00 0.00 C+0 HETATM 10 C UNK 0 -3.681 -0.240 -0.186 0.00 0.00 C+0 HETATM 11 C UNK 0 -3.726 1.017 -0.691 0.00 0.00 C+0 HETATM 12 C UNK 0 -4.927 1.637 -1.094 0.00 0.00 C+0 HETATM 13 C UNK 0 -6.122 0.932 -0.975 0.00 0.00 C+0 HETATM 14 C UNK 0 -6.074 -0.334 -0.483 0.00 0.00 C+0 HETATM 15 C UNK 0 -4.894 -0.947 -0.075 0.00 0.00 C+0 HETATM 16 O UNK 0 -4.864 -2.236 0.437 0.00 0.00 O+0 HETATM 17 C UNK 0 -7.283 -1.255 -0.515 0.00 0.00 C+0 HETATM 18 O UNK 0 -6.982 -2.174 -1.561 0.00 0.00 O+0 HETATM 19 C UNK 0 -8.551 -0.604 -0.815 0.00 0.00 C+0 HETATM 20 O UNK 0 -8.985 -0.027 -1.998 0.00 0.00 O+0 HETATM 21 C UNK 0 -8.640 0.789 -0.865 0.00 0.00 C+0 HETATM 22 C UNK 0 -7.408 1.554 -1.283 0.00 0.00 C+0 HETATM 23 O UNK 0 -7.424 2.648 -1.853 0.00 0.00 O+0 HETATM 24 C UNK 0 -9.595 1.288 0.131 0.00 0.00 C+0 HETATM 25 O UNK 0 -9.293 0.681 1.425 0.00 0.00 O+0 HETATM 26 C UNK 0 -9.634 2.724 0.447 0.00 0.00 C+0 HETATM 27 O UNK 0 -8.823 3.320 1.224 0.00 0.00 O+0 HETATM 28 C UNK 0 -10.660 3.559 -0.146 0.00 0.00 C+0 HETATM 29 C UNK 0 -11.657 3.085 -0.852 0.00 0.00 C+0 HETATM 30 C UNK 0 -12.704 4.006 -1.443 0.00 0.00 C+0 HETATM 31 C UNK 0 -11.770 1.638 -1.093 0.00 0.00 C+0 HETATM 32 C UNK 0 -11.004 0.812 -0.130 0.00 0.00 C+0 HETATM 33 O UNK 0 -11.662 0.886 1.133 0.00 0.00 O+0 HETATM 34 C UNK 0 -11.049 -0.650 -0.494 0.00 0.00 C+0 HETATM 35 C UNK 0 -9.743 -1.337 -0.175 0.00 0.00 C+0 HETATM 36 O UNK 0 -9.762 -2.588 -0.860 0.00 0.00 O+0 HETATM 37 C UNK 0 -1.254 -1.028 -0.242 0.00 0.00 C+0 HETATM 38 C UNK 0 -0.497 -1.996 0.733 0.00 0.00 C+0 HETATM 39 O UNK 0 0.639 -2.549 0.174 0.00 0.00 O+0 HETATM 40 C UNK 0 0.753 -3.835 -0.375 0.00 0.00 C+0 HETATM 41 O UNK 0 -0.234 -4.553 -0.432 0.00 0.00 O+0 HETATM 42 C UNK 0 2.085 -4.297 -0.872 0.00 0.00 C+0 HETATM 43 C UNK 0 3.091 -3.471 -0.739 0.00 0.00 C+0 HETATM 44 C UNK 0 4.481 -3.767 -1.171 0.00 0.00 C+0 HETATM 45 C UNK 0 5.390 -2.852 -0.988 0.00 0.00 C+0 HETATM 46 C UNK 0 6.791 -2.896 -1.296 0.00 0.00 C+0 HETATM 47 C UNK 0 7.550 -1.829 -1.043 0.00 0.00 C+0 HETATM 48 C UNK 0 8.968 -1.697 -1.273 0.00 0.00 C+0 HETATM 49 C UNK 0 9.523 -0.522 -0.960 0.00 0.00 C+0 HETATM 50 C UNK 0 10.819 -0.010 -1.017 0.00 0.00 C+0 HETATM 51 O UNK 0 10.935 1.237 -0.712 0.00 0.00 O+0 HETATM 52 N UNK 0 12.055 -0.636 -1.350 0.00 0.00 N+0 HETATM 53 C UNK 0 13.142 0.358 -1.289 0.00 0.00 C+0 HETATM 54 C UNK 0 13.541 0.887 -0.104 0.00 0.00 C+0 HETATM 55 O UNK 0 13.100 0.381 1.104 0.00 0.00 O+0 HETATM 56 C UNK 0 14.412 1.955 -0.106 0.00 0.00 C+0 HETATM 57 C UNK 0 14.812 2.532 1.055 0.00 0.00 C+0 HETATM 58 C UNK 0 15.680 3.638 1.019 0.00 0.00 C+0 HETATM 59 C UNK 0 16.082 4.084 -0.191 0.00 0.00 C+0 HETATM 60 O UNK 0 16.953 5.197 -0.261 0.00 0.00 O+0 HETATM 61 C UNK 0 15.697 3.521 -1.374 0.00 0.00 C+0 HETATM 62 Cl UNK 0 16.241 4.142 -2.929 0.00 0.00 Cl+0 HETATM 63 C UNK 0 14.844 2.434 -1.366 0.00 0.00 C+0 HETATM 64 O UNK 0 14.452 1.897 -2.480 0.00 0.00 O+0 HETATM 65 C UNK 0 13.630 0.892 -2.481 0.00 0.00 C+0 HETATM 66 O UNK 0 13.204 0.318 -3.515 0.00 0.00 O+0 HETATM 67 H UNK 0 -1.355 -3.108 5.534 0.00 0.00 H+0 HETATM 68 H UNK 0 -1.270 -1.466 6.206 0.00 0.00 H+0 HETATM 69 H UNK 0 0.157 -2.602 6.316 0.00 0.00 H+0 HETATM 70 H UNK 0 0.786 -0.979 2.180 0.00 0.00 H+0 HETATM 71 H UNK 0 -0.871 0.563 2.924 0.00 0.00 H+0 HETATM 72 H UNK 0 0.601 1.853 1.856 0.00 0.00 H+0 HETATM 73 H UNK 0 0.951 0.580 0.694 0.00 0.00 H+0 HETATM 74 H UNK 0 -0.403 1.834 0.417 0.00 0.00 H+0 HETATM 75 H UNK 0 -2.815 -1.720 1.056 0.00 0.00 H+0 HETATM 76 H UNK 0 -2.829 1.610 -0.811 0.00 0.00 H+0 HETATM 77 H UNK 0 -4.952 2.636 -1.494 0.00 0.00 H+0 HETATM 78 H UNK 0 -5.637 -2.846 0.564 0.00 0.00 H+0 HETATM 79 H UNK 0 -7.341 -1.755 0.463 0.00 0.00 H+0 HETATM 80 H UNK 0 -7.102 -1.725 -2.425 0.00 0.00 H+0 HETATM 81 H UNK 0 -8.512 1.101 1.810 0.00 0.00 H+0 HETATM 82 H UNK 0 -10.605 4.652 -0.003 0.00 0.00 H+0 HETATM 83 H UNK 0 -13.086 4.630 -0.594 0.00 0.00 H+0 HETATM 84 H UNK 0 -12.229 4.710 -2.153 0.00 0.00 H+0 HETATM 85 H UNK 0 -13.476 3.422 -1.952 0.00 0.00 H+0 HETATM 86 H UNK 0 -12.876 1.405 -0.952 0.00 0.00 H+0 HETATM 87 H UNK 0 -11.522 1.423 -2.147 0.00 0.00 H+0 HETATM 88 H UNK 0 -12.278 0.110 1.202 0.00 0.00 H+0 HETATM 89 H UNK 0 -11.851 -1.187 0.076 0.00 0.00 H+0 HETATM 90 H UNK 0 -11.275 -0.813 -1.559 0.00 0.00 H+0 HETATM 91 H UNK 0 -9.583 -1.589 0.872 0.00 0.00 H+0 HETATM 92 H UNK 0 -10.581 -2.670 -1.397 0.00 0.00 H+0 HETATM 93 H UNK 0 -1.394 -1.724 -1.142 0.00 0.00 H+0 HETATM 94 H UNK 0 -0.705 -0.217 -0.612 0.00 0.00 H+0 HETATM 95 H UNK 0 -1.314 -2.788 0.866 0.00 0.00 H+0 HETATM 96 H UNK 0 2.242 -5.247 -1.318 0.00 0.00 H+0 HETATM 97 H UNK 0 2.875 -2.503 -0.260 0.00 0.00 H+0 HETATM 98 H UNK 0 4.768 -4.683 -1.621 0.00 0.00 H+0 HETATM 99 H UNK 0 5.017 -1.904 -0.537 0.00 0.00 H+0 HETATM 100 H UNK 0 7.304 -3.742 -1.744 0.00 0.00 H+0 HETATM 101 H UNK 0 6.988 -0.971 -0.637 0.00 0.00 H+0 HETATM 102 H UNK 0 9.633 -2.418 -1.658 0.00 0.00 H+0 HETATM 103 H UNK 0 8.727 0.177 -0.538 0.00 0.00 H+0 HETATM 104 H UNK 0 12.209 -1.574 -1.586 0.00 0.00 H+0 HETATM 105 H UNK 0 12.479 -0.398 1.223 0.00 0.00 H+0 HETATM 106 H UNK 0 14.450 2.145 1.976 0.00 0.00 H+0 HETATM 107 H UNK 0 15.946 4.040 1.986 0.00 0.00 H+0 HETATM 108 H UNK 0 17.230 5.512 -1.168 0.00 0.00 H+0 CONECT 1 2 67 68 69 CONECT 2 1 3 4 CONECT 3 2 CONECT 4 2 5 CONECT 5 4 6 38 70 CONECT 6 5 7 8 71 CONECT 7 6 72 73 74 CONECT 8 6 9 CONECT 9 8 10 37 75 CONECT 10 9 11 15 CONECT 11 10 12 76 CONECT 12 11 13 77 CONECT 13 12 14 22 CONECT 14 13 15 17 CONECT 15 14 16 10 CONECT 16 15 78 CONECT 17 14 18 19 79 CONECT 18 17 80 CONECT 19 17 20 21 35 CONECT 20 19 21 CONECT 21 20 22 24 19 CONECT 22 21 23 13 CONECT 23 22 CONECT 24 21 25 26 32 CONECT 25 24 81 CONECT 26 24 27 28 CONECT 27 26 CONECT 28 26 29 82 CONECT 29 28 30 31 CONECT 30 29 83 84 85 CONECT 31 29 32 86 87 CONECT 32 31 33 34 24 CONECT 33 32 88 CONECT 34 32 35 89 90 CONECT 35 34 36 19 91 CONECT 36 35 92 CONECT 37 9 38 93 94 CONECT 38 37 39 5 95 CONECT 39 38 40 CONECT 40 39 41 42 CONECT 41 40 CONECT 42 40 43 96 CONECT 43 42 44 97 CONECT 44 43 45 98 CONECT 45 44 46 99 CONECT 46 45 47 100 CONECT 47 46 48 101 CONECT 48 47 49 102 CONECT 49 48 50 103 CONECT 50 49 51 52 CONECT 51 50 CONECT 52 50 53 104 CONECT 53 52 54 65 CONECT 54 53 55 56 CONECT 55 54 105 CONECT 56 54 57 63 CONECT 57 56 58 106 CONECT 58 57 59 107 CONECT 59 58 60 61 CONECT 60 59 108 CONECT 61 59 62 63 CONECT 62 61 CONECT 63 61 64 56 CONECT 64 63 65 CONECT 65 64 66 53 CONECT 66 65 CONECT 67 1 CONECT 68 1 CONECT 69 1 CONECT 70 5 CONECT 71 6 CONECT 72 7 CONECT 73 7 CONECT 74 7 CONECT 75 9 CONECT 76 11 CONECT 77 12 CONECT 78 16 CONECT 79 17 CONECT 80 18 CONECT 81 25 CONECT 82 28 CONECT 83 30 CONECT 84 30 CONECT 85 30 CONECT 86 31 CONECT 87 31 CONECT 88 33 CONECT 89 34 CONECT 90 34 CONECT 91 35 CONECT 92 36 CONECT 93 37 CONECT 94 37 CONECT 95 38 CONECT 96 42 CONECT 97 43 CONECT 98 44 CONECT 99 45 CONECT 100 46 CONECT 101 47 CONECT 102 48 CONECT 103 49 CONECT 104 52 CONECT 105 55 CONECT 106 57 CONECT 107 58 CONECT 108 60 MASTER 0 0 0 0 0 0 0 0 108 0 230 0 END SMILES for NP0004170 (Simocyclinone D8)[H]OC1=C([H])C([H])=C2C(O[H])=C(N([H])C(=O)C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])C(=O)O[C@]3([H])C([H])([H])[C@@]([H])(O[C@]([H])(C([H])([H])[H])[C@@]3([H])OC(=O)C([H])([H])[H])C3=C([H])C([H])=C4C(=O)[C@@]56O[C@]5([C@@]([H])(O[H])C4=C3O[H])[C@]([H])(O[H])C([H])([H])[C@]3(O[H])C([H])([H])C(=C([H])C(=O)[C@]63O[H])C([H])([H])[H])C(=O)OC2=C1Cl INCHI for NP0004170 (Simocyclinone D8)InChI=1S/C46H42ClNO18/c1-20-16-29(51)45(61)43(60,18-20)19-30(52)44-41(58)33-24(40(57)46(44,45)66-44)13-12-23(36(33)55)27-17-28(38(21(2)62-27)63-22(3)49)64-32(54)11-9-7-5-4-6-8-10-31(53)48-35-37(56)25-14-15-26(50)34(47)39(25)65-42(35)59/h4-16,21,27-28,30,38,41,50,52,55-56,58,60-61H,17-19H2,1-3H3,(H,48,53)/b6-4+,7-5+,10-8+,11-9+/t21-,27-,28-,30-,38-,41+,43-,44+,45-,46-/m1/s1 3D Structure for NP0004170 (Simocyclinone D8) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C46H42ClNO18 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 932.2800 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 931.20904 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2R,3R,4R,6R)-3-(acetyloxy)-2-methyl-6-[(1S,2R,7R,9R,10S,11S)-2,7,9,11,13-pentahydroxy-5-methyl-3,18-dioxo-19-oxapentacyclo[8.8.1.0^{1,10}.0^{2,7}.0^{12,17}]nonadeca-4,12,14,16-tetraen-14-yl]oxan-4-yl (2E,4E,6E,8E)-9-[(8-chloro-4,7-dihydroxy-2-oxo-2H-chromen-3-yl)carbamoyl]nona-2,4,6,8-tetraenoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2R,3R,4R,6R)-3-(acetyloxy)-2-methyl-6-[(1S,2R,7R,9R,10S,11S)-2,7,9,11,13-pentahydroxy-5-methyl-3,18-dioxo-19-oxapentacyclo[8.8.1.0^{1,10}.0^{2,7}.0^{12,17}]nonadeca-4,12,14,16-tetraen-14-yl]oxan-4-yl (2E,4E,6E,8E)-9-[(8-chloro-4,7-dihydroxy-2-oxochromen-3-yl)carbamoyl]nona-2,4,6,8-tetraenoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | C[C@H]1O[C@H](C[C@@H](OC(=O)\C=C\C=C\C=C\C=C\C(=O)NC2=C(O)C3=C(OC2=O)C(Cl)=C(O)C=C3)[C@@H]1OC(C)=O)C1=C(O)C2=C(C=C1)C(=O)C13OC1(C(O)CC1(O)CC(C)=CC(=O)C31O)C2O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C46H42ClNO18/c1-20-16-29(51)45(61)43(60,18-20)19-30(52)44-41(58)33-24(40(57)46(44,45)66-44)13-12-23(36(33)55)27-17-28(38(21(2)62-27)63-22(3)49)64-32(54)11-9-7-5-4-6-8-10-31(53)48-35-37(56)25-14-15-26(50)34(47)39(25)65-42(35)59/h4-16,21,27-28,30,38,41,50,52,55-56,58,60-61H,17-19H2,1-3H3,(H,48,53)/b6-4+,7-5+,10-8+,11-9+/t21-,27-,28-,30?,38-,41?,43?,44?,45?,46?/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | PLEGMCYXNQPJNV-TYXWGSLYSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA008898 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78445593 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 54696356 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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