Showing NP-Card for Isorugosin D (NP0074262)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2022-04-28 19:25:01 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2022-04-28 19:25:02 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0074262 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Isorugosin D | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | (10R,11R,12R,13R,15S)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]Tricosa-1(23),2,4,6,19,21-hexaen-13-yl 3,4,5-trihydroxy-2-{[(10R,11S,12S,13S,15S)-3,4,21,22,23-pentahydroxy-8,18-dioxo-11,12,13-tris(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]Tricosa-1(23),2,4,6,19,21-hexaen-5-yl]oxy}benzoate belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. Isorugosin D is found in Liquidambar formosana . Based on a literature review very few articles have been published on (10R,11R,12R,13R,15S)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]Tricosa-1(23),2,4,6,19,21-hexaen-13-yl 3,4,5-trihydroxy-2-{[(10R,11S,12S,13S,15S)-3,4,21,22,23-pentahydroxy-8,18-dioxo-11,12,13-tris(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]Tricosa-1(23),2,4,6,19,21-hexaen-5-yl]oxy}benzoate. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0074262 (Isorugosin D)Mrv1652304282221252D 134147 0 0 1 0 999 V2000 9.7850 12.6714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0548 11.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8649 11.7356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1348 10.9560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5945 10.3325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7844 10.4886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5146 11.2682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7045 11.4244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2442 9.8651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9449 10.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4851 11.4233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2147 10.0202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6744 9.3967 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.8643 9.5528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3241 8.9294 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.5939 8.1497 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.4040 7.9936 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.9443 8.6171 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.7544 8.4610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2946 9.0845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0248 9.8641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1047 8.9283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6450 9.5518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4551 9.3957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7249 8.6161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1846 7.9926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3745 8.1487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4545 7.2129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5350 8.4599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9953 10.0192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6738 7.2140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4839 7.0578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0242 7.6813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7538 6.2782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5638 6.1221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8337 5.3425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2934 4.7190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4833 4.8751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2135 5.6547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9431 4.2516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5632 3.9393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6438 5.1863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3994 7.3480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8023 6.7787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1804 6.0454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9922 6.6225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2263 6.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7478 7.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7085 8.4252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1210 9.1397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5517 9.7368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8543 9.5178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6756 9.4393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9752 8.8033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2812 8.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3205 7.5332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0538 7.1552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0930 6.3311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6264 7.0872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5479 8.7353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5778 6.4192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6953 5.6026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4612 5.2960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1096 5.8059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5786 4.4794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3445 4.1727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9930 4.6827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8756 5.4993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7589 4.3761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8763 3.5595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2278 3.0495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4619 3.3561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8134 2.8461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0475 3.1528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9308 2.0295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2823 1.5196 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5164 1.8262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8679 1.3162 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9853 0.4996 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7512 0.1930 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3997 0.7030 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.1656 0.3963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8141 0.9063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6967 1.7229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5800 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2285 1.1097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9944 0.8031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1118 -0.0135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4633 -0.5235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6974 -0.2169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5807 -1.3401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8777 -0.3202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6429 1.3130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8686 -0.6236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6345 -0.9302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2830 -0.4203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7519 -1.7468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5178 -2.0535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6353 -2.8701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9868 -3.3801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2209 -3.0734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1034 -2.2568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5724 -3.5834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1042 -4.1967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4012 -3.1767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6426 -0.2508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9486 -0.6969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1810 -1.4885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1236 -0.6969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4295 -0.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0868 0.4996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2042 1.3162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7445 1.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2985 2.6337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5361 2.1721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3276 1.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5557 1.8262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7898 1.5196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6724 0.7030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3209 0.1930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2035 -0.6236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9065 0.3963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 2.0295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6962 -0.6289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6570 -1.4529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3510 -1.8990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0843 -1.5209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3118 -2.7230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9237 -1.8310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9274 -0.9282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6422 3.2529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4074 4.8861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 5.0926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8796 5.9798 0.0000 O 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 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 6 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 13 12 1 1 0 0 0 13 14 1 0 0 0 0 15 14 1 6 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 13 18 1 0 0 0 0 18 19 1 1 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 22 27 1 0 0 0 0 26 28 1 0 0 0 0 25 29 1 0 0 0 0 24 30 1 0 0 0 0 17 31 1 1 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 34 39 1 0 0 0 0 38 40 1 0 0 0 0 37 41 1 0 0 0 0 36 42 1 0 0 0 0 16 43 1 6 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 44 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 15 53 1 0 0 0 0 49 54 1 0 0 0 0 54 55 2 0 0 0 0 55 56 1 0 0 0 0 56 57 2 0 0 0 0 48 57 1 0 0 0 0 57 58 1 0 0 0 0 56 59 1 0 0 0 0 55 60 1 0 0 0 0 47 61 1 0 0 0 0 61 62 2 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 46 64 1 0 0 0 0 63 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 2 0 0 0 0 67 68 1 0 0 0 0 67 69 1 0 0 0 0 69 70 2 0 0 0 0 70 71 1 0 0 0 0 71 72 2 0 0 0 0 66 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 2 0 0 0 0 73 75 1 0 0 0 0 76 75 1 6 0 0 0 76 77 1 0 0 0 0 78 77 1 6 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 76 81 1 0 0 0 0 81 82 1 6 0 0 0 82 83 1 0 0 0 0 83 84 2 0 0 0 0 83 85 1 0 0 0 0 85 86 2 0 0 0 0 86 87 1 0 0 0 0 87 88 2 0 0 0 0 88 89 1 0 0 0 0 89 90 2 0 0 0 0 85 90 1 0 0 0 0 89 91 1 0 0 0 0 88 92 1 0 0 0 0 87 93 1 0 0 0 0 80 94 1 6 0 0 0 94 95 1 0 0 0 0 95 96 2 0 0 0 0 95 97 1 0 0 0 0 97 98 2 0 0 0 0 98 99 1 0 0 0 0 99100 2 0 0 0 0 100101 1 0 0 0 0 101102 2 0 0 0 0 97102 1 0 0 0 0 101103 1 0 0 0 0 100104 1 0 0 0 0 99105 1 0 0 0 0 79106 1 6 0 0 0 106107 1 0 0 0 0 107108 2 0 0 0 0 107109 1 0 0 0 0 109110 2 0 0 0 0 110111 1 0 0 0 0 111112 2 0 0 0 0 112113 1 0 0 0 0 113114 2 0 0 0 0 113115 1 0 0 0 0 115116 1 0 0 0 0 78116 1 0 0 0 0 112117 1 0 0 0 0 117118 2 0 0 0 0 118119 1 0 0 0 0 119120 2 0 0 0 0 111120 1 0 0 0 0 120121 1 0 0 0 0 119122 1 0 0 0 0 118123 1 0 0 0 0 110124 1 0 0 0 0 124125 2 0 0 0 0 125126 1 0 0 0 0 126127 2 0 0 0 0 109127 1 0 0 0 0 126128 1 0 0 0 0 125129 1 0 0 0 0 124130 1 0 0 0 0 70131 1 0 0 0 0 69132 1 0 0 0 0 62133 1 0 0 0 0 61134 1 0 0 0 0 M END 3D MOL for NP0074262 (Isorugosin D)RDKit 3D 192205 0 0 0 0 0 0 0 0999 V2000 9.1444 1.9124 3.3443 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7518 1.1643 2.5283 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9462 0.3717 1.7132 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5226 0.4000 1.7798 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9666 -0.7943 2.1353 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9686 -1.6993 1.0985 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4493 -3.0544 1.5037 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0420 -3.1618 1.4219 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1411 -3.6206 2.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9492 -4.9464 2.4485 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3395 -2.8655 3.3178 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6717 -3.1603 4.6687 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9661 -2.6106 5.7069 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3195 -2.9209 7.0332 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9285 -1.7658 5.4432 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2276 -1.2232 6.5384 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5860 -1.4640 4.1597 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4996 -0.5914 4.0055 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2782 -2.0013 3.0705 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6931 -1.5945 1.7822 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2992 -0.9565 0.7187 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5283 -0.7441 -0.4443 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2162 -1.1364 -0.5524 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4916 -0.8974 -1.7688 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1520 -2.0668 -2.1958 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5464 -2.0326 -2.2451 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2680 -0.7935 -1.9886 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6337 0.2922 -1.7911 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6495 -0.7502 -1.9514 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3672 0.4571 -1.7387 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2517 0.6700 -2.7834 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2796 1.5201 -2.4780 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.0583 2.0219 -3.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3603 1.8176 -3.5097 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6315 1.8127 -3.7772 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0486 0.7747 -4.4983 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.7499 2.7007 -3.4624 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5477 2.9573 -4.5985 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7021 3.6972 -4.5701 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4656 3.9314 -5.7162 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.0749 4.2020 -3.3425 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.2492 4.9607 -3.2859 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.3262 3.9732 -2.2174 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8033 4.5126 -1.0524 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.1217 3.2079 -2.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4396 3.0775 -0.9368 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0073 1.9073 -0.3429 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6892 1.9471 1.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7679 3.0627 1.8113 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4578 3.0935 3.1595 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.1723 4.2233 1.2306 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2807 5.4292 1.9257 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.4991 4.2114 -0.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8843 5.4285 -0.7071 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.5895 0.6520 -0.9641 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2679 -0.3565 -0.6686 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4813 0.5005 -1.8604 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2016 0.9120 -1.4805 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.4487 -0.0969 -0.5951 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.4594 -1.3200 -1.2883 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1775 -2.3599 -0.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7864 -2.1511 0.3822 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2893 -3.6923 -1.3039 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6834 -4.0458 -2.4859 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8259 -5.3347 -3.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1793 -5.6030 -4.1983 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5789 -6.3008 -2.3626 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7046 -7.5627 -2.9059 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1891 -5.9528 -1.1736 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9359 -6.9269 -0.5392 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0356 -4.6836 -0.6766 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0910 0.5343 -0.4366 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4079 0.2950 0.7381 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1840 1.2334 1.7233 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6538 2.3839 1.4758 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4918 1.0569 2.9782 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3691 2.0851 3.9028 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7240 1.9612 5.1045 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6415 3.0495 5.9897 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1333 0.7735 5.4909 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4664 0.5609 6.6743 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2457 -0.2842 4.5629 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6440 -1.4788 4.9678 O 0 0 0 0 0 0 0 0 0 0 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8.6345 -0.9302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2830 -0.4203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7519 -1.7468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5178 -2.0535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6353 -2.8701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9868 -3.3801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2209 -3.0734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1034 -2.2568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5724 -3.5834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1042 -4.1967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4012 -3.1767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6426 -0.2508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9486 -0.6969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1810 -1.4885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1236 -0.6969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4295 -0.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0868 0.4996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2042 1.3162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7445 1.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2985 2.6337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5361 2.1721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3276 1.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5557 1.8262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7898 1.5196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6724 0.7030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3209 0.1930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2035 -0.6236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9065 0.3963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 2.0295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6962 -0.6289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6570 -1.4529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3510 -1.8990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0843 -1.5209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3118 -2.7230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9237 -1.8310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9274 -0.9282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6422 3.2529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4074 4.8861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 5.0926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8796 5.9798 0.0000 O 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 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 6 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 13 12 1 1 0 0 0 13 14 1 0 0 0 0 15 14 1 6 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 13 18 1 0 0 0 0 18 19 1 1 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 22 27 1 0 0 0 0 26 28 1 0 0 0 0 25 29 1 0 0 0 0 24 30 1 0 0 0 0 17 31 1 1 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 34 39 1 0 0 0 0 38 40 1 0 0 0 0 37 41 1 0 0 0 0 36 42 1 0 0 0 0 16 43 1 6 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 44 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 15 53 1 0 0 0 0 49 54 1 0 0 0 0 54 55 2 0 0 0 0 55 56 1 0 0 0 0 56 57 2 0 0 0 0 48 57 1 0 0 0 0 57 58 1 0 0 0 0 56 59 1 0 0 0 0 55 60 1 0 0 0 0 47 61 1 0 0 0 0 61 62 2 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 46 64 1 0 0 0 0 63 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 2 0 0 0 0 67 68 1 0 0 0 0 67 69 1 0 0 0 0 69 70 2 0 0 0 0 70 71 1 0 0 0 0 71 72 2 0 0 0 0 66 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 2 0 0 0 0 73 75 1 0 0 0 0 76 75 1 6 0 0 0 76 77 1 0 0 0 0 78 77 1 6 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 76 81 1 0 0 0 0 81 82 1 6 0 0 0 82 83 1 0 0 0 0 83 84 2 0 0 0 0 83 85 1 0 0 0 0 85 86 2 0 0 0 0 86 87 1 0 0 0 0 87 88 2 0 0 0 0 88 89 1 0 0 0 0 89 90 2 0 0 0 0 85 90 1 0 0 0 0 89 91 1 0 0 0 0 88 92 1 0 0 0 0 87 93 1 0 0 0 0 80 94 1 6 0 0 0 94 95 1 0 0 0 0 95 96 2 0 0 0 0 95 97 1 0 0 0 0 97 98 2 0 0 0 0 98 99 1 0 0 0 0 99100 2 0 0 0 0 100101 1 0 0 0 0 101102 2 0 0 0 0 97102 1 0 0 0 0 101103 1 0 0 0 0 100104 1 0 0 0 0 99105 1 0 0 0 0 79106 1 6 0 0 0 106107 1 0 0 0 0 107108 2 0 0 0 0 107109 1 0 0 0 0 109110 2 0 0 0 0 110111 1 0 0 0 0 111112 2 0 0 0 0 112113 1 0 0 0 0 113114 2 0 0 0 0 113115 1 0 0 0 0 115116 1 0 0 0 0 78116 1 0 0 0 0 112117 1 0 0 0 0 117118 2 0 0 0 0 118119 1 0 0 0 0 119120 2 0 0 0 0 111120 1 0 0 0 0 120121 1 0 0 0 0 119122 1 0 0 0 0 118123 1 0 0 0 0 110124 1 0 0 0 0 124125 2 0 0 0 0 125126 1 0 0 0 0 126127 2 0 0 0 0 109127 1 0 0 0 0 126128 1 0 0 0 0 125129 1 0 0 0 0 124130 1 0 0 0 0 70131 1 0 0 0 0 69132 1 0 0 0 0 62133 1 0 0 0 0 61134 1 0 0 0 0 M END > <DATABASE_ID> NP0074262 > <DATABASE_NAME> NP-MRD > <SMILES> OC1=CC(=CC(O)=C1O)C(=O)O[C@@H]1O[C@H]2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(C=C(OC4=C(O)C(O)=C(O)C=C4C(=O)O[C@H]4O[C@H]5COC(=O)C6=C(C(O)=C(O)C(O)=C6)C6=C(C=C(O)C(O)=C6O)C(=O)O[C@H]5[C@@H](OC(=O)C5=CC(O)=C(O)C(O)=C5)[C@H]4OC(=O)C4=CC(O)=C(O)C(O)=C4)C(O)=C3O)C(=O)O[C@H]2[C@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1 > <INCHI_IDENTIFIER> InChI=1S/C82H58O52/c83-28-1-18(2-29(84)49(28)97)71(112)129-67-66-43(125-81(133-75(116)22-9-36(91)53(101)37(92)10-22)69(67)131-73(114)20-5-32(87)51(99)33(88)6-20)16-122-77(118)24-12-39(94)55(103)60(108)46(24)48-26(79(120)128-66)15-42(58(106)62(48)110)124-64-27(14-41(96)57(105)63(64)111)80(121)134-82-70(132-74(115)21-7-34(89)52(100)35(90)8-21)68(130-72(113)19-3-30(85)50(98)31(86)4-19)65-44(126-82)17-123-76(117)23-11-38(93)54(102)59(107)45(23)47-25(78(119)127-65)13-40(95)56(104)61(47)109/h1-15,43-44,65-70,81-111H,16-17H2/t43-,44-,65+,66+,67-,68+,69-,70+,81-,82+/m0/s1 > <INCHI_KEY> QFXITXVOJCXDCJ-CSODBXNOSA-N > <FORMULA> C82H58O52 > <MOLECULAR_WEIGHT> 1875.314 > <EXACT_MASS> 1874.189412108 > <JCHEM_ACCEPTOR_COUNT> 41 > <JCHEM_ATOM_COUNT> 192 > <JCHEM_AVERAGE_POLARIZABILITY> 165.42910551447724 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 29 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (10R,11R,12R,13R,15S)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0^{2,7}.0^{10,15}]tricosa-1(19),2(7),3,5,20,22-hexaen-13-yl 3,4,5-trihydroxy-2-{[(10R,11S,12S,13S,15S)-3,4,21,22,23-pentahydroxy-8,18-dioxo-11,12,13-tris(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0^{2,7}.0^{10,15}]tricosa-1(19),2(7),3,5,20,22-hexaen-5-yl]oxy}benzoate > <ALOGPS_LOGP> 4.24 > <JCHEM_LOGP> 8.359526181333333 > <ALOGPS_LOGS> -3.06 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 14 > <JCHEM_PHYSIOLOGICAL_CHARGE> -2 > <JCHEM_PKA> 7.240417936417672 > <JCHEM_PKA_STRONGEST_ACIDIC> 6.556626657465093 > <JCHEM_PKA_STRONGEST_BASIC> -5.911117231213226 > <JCHEM_POLAR_SURFACE_AREA> 877.3600000000006 > <JCHEM_REFRACTIVITY> 425.8520999999996 > <JCHEM_ROTATABLE_BOND_COUNT> 20 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.63e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> (10R,11R,12R,13R,15S)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0^{2,7}.0^{10,15}]tricosa-1(19),2(7),3,5,20,22-hexaen-13-yl 3,4,5-trihydroxy-2-{[(10R,11S,12S,13S,15S)-3,4,21,22,23-pentahydroxy-8,18-dioxo-11,12,13-tris(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0^{2,7}.0^{10,15}]tricosa-1(19),2(7),3,5,20,22-hexaen-5-yl]oxy}benzoate > <JCHEM_VEBER_RULE> 0 $$$$ PDB for NP0074262 (Isorugosin D)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 O UNK 0 18.265 23.653 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 18.769 22.198 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 20.281 21.906 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 20.785 20.451 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 19.776 19.287 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 18.264 19.579 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 17.761 21.034 0.000 0.00 0.00 C+0 HETATM 8 O UNK 0 16.248 21.325 0.000 0.00 0.00 O+0 HETATM 9 O UNK 0 17.256 18.415 0.000 0.00 0.00 O+0 HETATM 10 C UNK 0 22.297 20.160 0.000 0.00 0.00 C+0 HETATM 11 O UNK 0 23.306 21.324 0.000 0.00 0.00 O+0 HETATM 12 O UNK 0 22.801 18.704 0.000 0.00 0.00 O+0 HETATM 13 C UNK 0 21.792 17.541 0.000 0.00 0.00 C+0 HETATM 14 O UNK 0 20.280 17.832 0.000 0.00 0.00 O+0 HETATM 15 C UNK 0 19.272 16.668 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 19.775 15.213 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 21.287 14.921 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 22.296 16.085 0.000 0.00 0.00 C+0 HETATM 19 O UNK 0 23.808 15.794 0.000 0.00 0.00 O+0 HETATM 20 C UNK 0 24.817 16.958 0.000 0.00 0.00 C+0 HETATM 21 O UNK 0 24.313 18.413 0.000 0.00 0.00 O+0 HETATM 22 C UNK 0 26.329 16.666 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 27.337 17.830 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 28.849 17.539 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 29.353 16.083 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 28.345 14.919 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 26.832 15.211 0.000 0.00 0.00 C+0 HETATM 28 O UNK 0 28.848 13.464 0.000 0.00 0.00 O+0 HETATM 29 O UNK 0 30.865 15.792 0.000 0.00 0.00 O+0 HETATM 30 O UNK 0 29.858 18.702 0.000 0.00 0.00 O+0 HETATM 31 O UNK 0 21.791 13.466 0.000 0.00 0.00 O+0 HETATM 32 C UNK 0 23.303 13.175 0.000 0.00 0.00 C+0 HETATM 33 O UNK 0 24.312 14.338 0.000 0.00 0.00 O+0 HETATM 34 C UNK 0 23.807 11.719 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 25.319 11.428 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 25.823 9.973 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 24.814 8.809 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 23.302 9.100 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 22.799 10.555 0.000 0.00 0.00 C+0 HETATM 40 O UNK 0 22.294 7.936 0.000 0.00 0.00 O+0 HETATM 41 O UNK 0 25.318 7.353 0.000 0.00 0.00 O+0 HETATM 42 O UNK 0 27.335 9.681 0.000 0.00 0.00 O+0 HETATM 43 O UNK 0 19.412 13.716 0.000 0.00 0.00 O+0 HETATM 44 C UNK 0 18.298 12.654 0.000 0.00 0.00 C+0 HETATM 45 O UNK 0 19.003 11.285 0.000 0.00 0.00 O+0 HETATM 46 C UNK 0 16.786 12.362 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 15.356 12.934 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 14.463 14.189 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 14.389 15.727 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 15.159 17.061 0.000 0.00 0.00 C+0 HETATM 51 O UNK 0 14.097 18.175 0.000 0.00 0.00 O+0 HETATM 52 O UNK 0 16.528 17.766 0.000 0.00 0.00 O+0 HETATM 53 C UNK 0 18.061 17.620 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 13.020 16.433 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 11.725 15.600 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 11.798 14.062 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 13.167 13.356 0.000 0.00 0.00 C+0 HETATM 58 O UNK 0 13.240 11.818 0.000 0.00 0.00 O+0 HETATM 59 O UNK 0 10.503 13.229 0.000 0.00 0.00 O+0 HETATM 60 O UNK 0 10.356 16.306 0.000 0.00 0.00 O+0 HETATM 61 C UNK 0 14.145 11.982 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 14.364 10.458 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 15.794 9.886 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 17.005 10.838 0.000 0.00 0.00 C+0 HETATM 65 O UNK 0 16.013 8.361 0.000 0.00 0.00 O+0 HETATM 66 C UNK 0 17.443 7.789 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 18.654 8.741 0.000 0.00 0.00 C+0 HETATM 68 O UNK 0 18.434 10.265 0.000 0.00 0.00 O+0 HETATM 69 C UNK 0 20.083 8.169 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 20.302 6.644 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 19.092 5.692 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 17.662 6.265 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 16.452 5.313 0.000 0.00 0.00 C+0 HETATM 74 O UNK 0 15.022 5.885 0.000 0.00 0.00 O+0 HETATM 75 O UNK 0 16.671 3.788 0.000 0.00 0.00 O+0 HETATM 76 C UNK 0 15.460 2.837 0.000 0.00 0.00 C+0 HETATM 77 O UNK 0 14.031 3.409 0.000 0.00 0.00 O+0 HETATM 78 C UNK 0 12.820 2.457 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 13.039 0.933 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 14.469 0.360 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 15.679 1.312 0.000 0.00 0.00 C+0 HETATM 82 O UNK 0 17.109 0.740 0.000 0.00 0.00 O+0 HETATM 83 C UNK 0 18.320 1.692 0.000 0.00 0.00 C+0 HETATM 84 O UNK 0 18.101 3.216 0.000 0.00 0.00 O+0 HETATM 85 C UNK 0 19.749 1.119 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 20.960 2.071 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 22.390 1.499 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 22.609 -0.025 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 21.398 -0.977 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 19.969 -0.405 0.000 0.00 0.00 C+0 HETATM 91 O UNK 0 21.617 -2.502 0.000 0.00 0.00 O+0 HETATM 92 O UNK 0 24.038 -0.598 0.000 0.00 0.00 O+0 HETATM 93 O UNK 0 23.600 2.451 0.000 0.00 0.00 O+0 HETATM 94 O UNK 0 14.688 -1.164 0.000 0.00 0.00 O+0 HETATM 95 C UNK 0 16.118 -1.736 0.000 0.00 0.00 C+0 HETATM 96 O UNK 0 17.328 -0.784 0.000 0.00 0.00 O+0 HETATM 97 C UNK 0 16.337 -3.261 0.000 0.00 0.00 C+0 HETATM 98 C UNK 0 17.767 -3.833 0.000 0.00 0.00 C+0 HETATM 99 C UNK 0 17.986 -5.357 0.000 0.00 0.00 C+0 HETATM 100 C UNK 0 16.775 -6.309 0.000 0.00 0.00 C+0 HETATM 101 C UNK 0 15.346 -5.737 0.000 0.00 0.00 C+0 HETATM 102 C UNK 0 15.126 -4.213 0.000 0.00 0.00 C+0 HETATM 103 O UNK 0 14.135 -6.689 0.000 0.00 0.00 O+0 HETATM 104 O UNK 0 16.994 -7.834 0.000 0.00 0.00 O+0 HETATM 105 O UNK 0 19.415 -5.930 0.000 0.00 0.00 O+0 HETATM 106 O UNK 0 12.400 -0.468 0.000 0.00 0.00 O+0 HETATM 107 C UNK 0 11.104 -1.301 0.000 0.00 0.00 C+0 HETATM 108 O UNK 0 11.538 -2.778 0.000 0.00 0.00 O+0 HETATM 109 C UNK 0 9.564 -1.301 0.000 0.00 0.00 C+0 HETATM 110 C UNK 0 8.268 -0.468 0.000 0.00 0.00 C+0 HETATM 111 C UNK 0 7.629 0.933 0.000 0.00 0.00 C+0 HETATM 112 C UNK 0 7.848 2.457 0.000 0.00 0.00 C+0 HETATM 113 C UNK 0 8.856 3.621 0.000 0.00 0.00 C+0 HETATM 114 O UNK 0 8.024 4.916 0.000 0.00 0.00 O+0 HETATM 115 O UNK 0 10.334 4.055 0.000 0.00 0.00 O+0 HETATM 116 C UNK 0 11.812 3.621 0.000 0.00 0.00 C+0 HETATM 117 C UNK 0 6.637 3.409 0.000 0.00 0.00 C+0 HETATM 118 C UNK 0 5.208 2.837 0.000 0.00 0.00 C+0 HETATM 119 C UNK 0 4.989 1.312 0.000 0.00 0.00 C+0 HETATM 120 C UNK 0 6.199 0.360 0.000 0.00 0.00 C+0 HETATM 121 O UNK 0 5.980 -1.164 0.000 0.00 0.00 O+0 HETATM 122 O UNK 0 3.559 0.740 0.000 0.00 0.00 O+0 HETATM 123 O UNK 0 3.997 3.788 0.000 0.00 0.00 O+0 HETATM 124 C UNK 0 6.900 -1.174 0.000 0.00 0.00 C+0 HETATM 125 C UNK 0 6.826 -2.712 0.000 0.00 0.00 C+0 HETATM 126 C UNK 0 8.122 -3.545 0.000 0.00 0.00 C+0 HETATM 127 C UNK 0 9.491 -2.839 0.000 0.00 0.00 C+0 HETATM 128 O UNK 0 8.049 -5.083 0.000 0.00 0.00 O+0 HETATM 129 O UNK 0 5.458 -3.418 0.000 0.00 0.00 O+0 HETATM 130 O UNK 0 5.465 -1.733 0.000 0.00 0.00 O+0 HETATM 131 O UNK 0 21.732 6.072 0.000 0.00 0.00 O+0 HETATM 132 O UNK 0 21.294 9.121 0.000 0.00 0.00 O+0 HETATM 133 O UNK 0 13.154 9.506 0.000 0.00 0.00 O+0 HETATM 134 O UNK 0 12.842 11.162 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 7 CONECT 3 2 4 CONECT 4 3 5 10 CONECT 5 4 6 CONECT 6 5 7 9 CONECT 7 6 2 8 CONECT 8 7 CONECT 9 6 CONECT 10 4 11 12 CONECT 11 10 CONECT 12 10 13 CONECT 13 12 14 18 CONECT 14 13 15 CONECT 15 14 16 53 CONECT 16 15 17 43 CONECT 17 16 18 31 CONECT 18 17 13 19 CONECT 19 18 20 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 23 27 CONECT 23 22 24 CONECT 24 23 25 30 CONECT 25 24 26 29 CONECT 26 25 27 28 CONECT 27 26 22 CONECT 28 26 CONECT 29 25 CONECT 30 24 CONECT 31 17 32 CONECT 32 31 33 34 CONECT 33 32 CONECT 34 32 35 39 CONECT 35 34 36 CONECT 36 35 37 42 CONECT 37 36 38 41 CONECT 38 37 39 40 CONECT 39 38 34 CONECT 40 38 CONECT 41 37 CONECT 42 36 CONECT 43 16 44 CONECT 44 43 45 46 CONECT 45 44 CONECT 46 44 47 64 CONECT 47 46 48 61 CONECT 48 47 49 57 CONECT 49 48 50 54 CONECT 50 49 51 52 CONECT 51 50 CONECT 52 50 53 CONECT 53 52 15 CONECT 54 49 55 CONECT 55 54 56 60 CONECT 56 55 57 59 CONECT 57 56 48 58 CONECT 58 57 CONECT 59 56 CONECT 60 55 CONECT 61 47 62 134 CONECT 62 61 63 133 CONECT 63 62 64 65 CONECT 64 63 46 CONECT 65 63 66 CONECT 66 65 67 72 CONECT 67 66 68 69 CONECT 68 67 CONECT 69 67 70 132 CONECT 70 69 71 131 CONECT 71 70 72 CONECT 72 71 66 73 CONECT 73 72 74 75 CONECT 74 73 CONECT 75 73 76 CONECT 76 75 77 81 CONECT 77 76 78 CONECT 78 77 79 116 CONECT 79 78 80 106 CONECT 80 79 81 94 CONECT 81 80 76 82 CONECT 82 81 83 CONECT 83 82 84 85 CONECT 84 83 CONECT 85 83 86 90 CONECT 86 85 87 CONECT 87 86 88 93 CONECT 88 87 89 92 CONECT 89 88 90 91 CONECT 90 89 85 CONECT 91 89 CONECT 92 88 CONECT 93 87 CONECT 94 80 95 CONECT 95 94 96 97 CONECT 96 95 CONECT 97 95 98 102 CONECT 98 97 99 CONECT 99 98 100 105 CONECT 100 99 101 104 CONECT 101 100 102 103 CONECT 102 101 97 CONECT 103 101 CONECT 104 100 CONECT 105 99 CONECT 106 79 107 CONECT 107 106 108 109 CONECT 108 107 CONECT 109 107 110 127 CONECT 110 109 111 124 CONECT 111 110 112 120 CONECT 112 111 113 117 CONECT 113 112 114 115 CONECT 114 113 CONECT 115 113 116 CONECT 116 115 78 CONECT 117 112 118 CONECT 118 117 119 123 CONECT 119 118 120 122 CONECT 120 119 111 121 CONECT 121 120 CONECT 122 119 CONECT 123 118 CONECT 124 110 125 130 CONECT 125 124 126 129 CONECT 126 125 127 128 CONECT 127 126 109 CONECT 128 126 CONECT 129 125 CONECT 130 124 CONECT 131 70 CONECT 132 69 CONECT 133 62 CONECT 134 61 MASTER 0 0 0 0 0 0 0 0 134 0 294 0 END SMILES for NP0074262 (Isorugosin D)OC1=CC(=CC(O)=C1O)C(=O)O[C@@H]1O[C@H]2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(C=C(OC4=C(O)C(O)=C(O)C=C4C(=O)O[C@H]4O[C@H]5COC(=O)C6=C(C(O)=C(O)C(O)=C6)C6=C(C=C(O)C(O)=C6O)C(=O)O[C@H]5[C@@H](OC(=O)C5=CC(O)=C(O)C(O)=C5)[C@H]4OC(=O)C4=CC(O)=C(O)C(O)=C4)C(O)=C3O)C(=O)O[C@H]2[C@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1 INCHI for NP0074262 (Isorugosin D)InChI=1S/C82H58O52/c83-28-1-18(2-29(84)49(28)97)71(112)129-67-66-43(125-81(133-75(116)22-9-36(91)53(101)37(92)10-22)69(67)131-73(114)20-5-32(87)51(99)33(88)6-20)16-122-77(118)24-12-39(94)55(103)60(108)46(24)48-26(79(120)128-66)15-42(58(106)62(48)110)124-64-27(14-41(96)57(105)63(64)111)80(121)134-82-70(132-74(115)21-7-34(89)52(100)35(90)8-21)68(130-72(113)19-3-30(85)50(98)31(86)4-19)65-44(126-82)17-123-76(117)23-11-38(93)54(102)59(107)45(23)47-25(78(119)127-65)13-40(95)56(104)61(47)109/h1-15,43-44,65-70,81-111H,16-17H2/t43-,44-,65+,66+,67-,68+,69-,70+,81-,82+/m0/s1 3D Structure for NP0074262 (Isorugosin D) | 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Synonyms |
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Chemical Formula | C82H58O52 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1875.3140 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1874.18941 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (10R,11R,12R,13R,15S)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0^{2,7}.0^{10,15}]tricosa-1(19),2(7),3,5,20,22-hexaen-13-yl 3,4,5-trihydroxy-2-{[(10R,11S,12S,13S,15S)-3,4,21,22,23-pentahydroxy-8,18-dioxo-11,12,13-tris(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0^{2,7}.0^{10,15}]tricosa-1(19),2(7),3,5,20,22-hexaen-5-yl]oxy}benzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (10R,11R,12R,13R,15S)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0^{2,7}.0^{10,15}]tricosa-1(19),2(7),3,5,20,22-hexaen-13-yl 3,4,5-trihydroxy-2-{[(10R,11S,12S,13S,15S)-3,4,21,22,23-pentahydroxy-8,18-dioxo-11,12,13-tris(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0^{2,7}.0^{10,15}]tricosa-1(19),2(7),3,5,20,22-hexaen-5-yl]oxy}benzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | OC1=CC(=CC(O)=C1O)C(=O)O[C@@H]1O[C@H]2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(C=C(OC4=C(O)C(O)=C(O)C=C4C(=O)O[C@H]4O[C@H]5COC(=O)C6=C(C(O)=C(O)C(O)=C6)C6=C(C=C(O)C(O)=C6O)C(=O)O[C@H]5[C@@H](OC(=O)C5=CC(O)=C(O)C(O)=C5)[C@H]4OC(=O)C4=CC(O)=C(O)C(O)=C4)C(O)=C3O)C(=O)O[C@H]2[C@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C82H58O52/c83-28-1-18(2-29(84)49(28)97)71(112)129-67-66-43(125-81(133-75(116)22-9-36(91)53(101)37(92)10-22)69(67)131-73(114)20-5-32(87)51(99)33(88)6-20)16-122-77(118)24-12-39(94)55(103)60(108)46(24)48-26(79(120)128-66)15-42(58(106)62(48)110)124-64-27(14-41(96)57(105)63(64)111)80(121)134-82-70(132-74(115)21-7-34(89)52(100)35(90)8-21)68(130-72(113)19-3-30(85)50(98)31(86)4-19)65-44(126-82)17-123-76(117)23-11-38(93)54(102)59(107)45(23)47-25(78(119)127-65)13-40(95)56(104)61(47)109/h1-15,43-44,65-70,81-111H,16-17H2/t43-,44-,65+,66+,67-,68+,69-,70+,81-,82+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | QFXITXVOJCXDCJ-CSODBXNOSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Phenylpropanoids and polyketides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Class | Tannins | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | Hydrolyzable tannins | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | Hydrolyzable tannins | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Alternative Parents |
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Substituents |
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Molecular Framework | Aromatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 163008238 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References | Not Available |