Showing NP-Card for celastroline Bbeta (NP0041133)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-20 23:07:24 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:15:27 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0041133 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | celastroline Bbeta | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | celastroline Bbeta is found in Celastrus orbiculatus. It was first documented in 2012 (Wu, J., et al.). Based on a literature review very few articles have been published on (9R,13S,14S)-3alpha,4alpha-[7-Oxopodocarpa-8(14),9(11),12-triene-12,13-diylbis(oxy)]-2-oxo-3-hydroxy-4,9,13-trimethyl-23,24,25,26-tetranoroleana-1(10),5,7-triene-29-oic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0041133 (celastroline Bbeta)Mrv1652306212101073D 111119 0 0 0 0 999 V2000 -9.0734 0.5049 -3.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7692 -0.1436 -2.5630 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.1876 -1.1936 -1.5004 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1004 -0.8901 -3.7442 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6056 -1.0609 -3.5415 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8648 0.2751 -3.4507 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6771 1.4625 -2.8374 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2642 2.3302 -3.9764 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7423 2.3967 -2.0407 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4587 2.7161 -2.5321 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6017 3.5654 -1.8295 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9989 4.1051 -0.6132 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2724 3.8374 -0.1223 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1438 2.9966 -0.8325 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5037 2.7816 -0.2777 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8325 3.2959 0.7884 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4801 1.9734 -1.0906 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.7709 0.8727 -1.8875 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1996 4.8980 0.1627 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8137 4.9493 -0.2673 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2869 6.2757 0.3184 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0121 3.7868 0.3518 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4648 3.0690 1.3929 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2378 1.9358 1.9263 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5179 1.6502 1.6137 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2483 0.3998 2.2059 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2455 0.9343 3.2765 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2947 -0.5831 2.9521 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0034 -1.7721 3.5949 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0221 -2.5408 2.7128 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0895 -3.1085 3.6987 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2966 -3.7457 2.0672 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2012 -4.6269 1.2142 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9508 -3.8612 0.1125 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1007 -4.7727 -0.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0396 -3.6612 -1.0965 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8686 -3.9892 -1.1985 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6550 -3.0726 -2.1429 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5551 -2.5265 0.6202 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7578 -1.6536 1.6444 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9405 -0.4248 1.0432 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8857 -0.9044 0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9009 0.5447 0.2892 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1871 1.7505 -0.3282 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2786 2.5817 0.6222 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1479 3.6039 1.3997 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2949 3.4625 -0.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6422 3.9669 -1.4365 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7360 4.8191 -2.2385 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1827 5.3941 -3.2349 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7306 4.9447 -1.8171 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2645 6.1425 -2.3983 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3830 3.8073 -2.3975 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8814 1.3223 -3.7741 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6944 -0.2318 -3.5984 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6795 0.9043 -2.2544 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8865 -1.9262 -1.9207 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6841 -0.7245 -0.6445 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3222 -1.7472 -1.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2684 -0.3601 -4.6889 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5612 -1.8766 -3.8825 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4234 -1.6393 -2.6273 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1827 -1.6521 -4.3623 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5117 0.5480 -4.4543 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9570 0.0793 -2.8640 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4696 2.7685 -4.5933 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8555 3.1681 -3.5918 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8965 1.7604 -4.6586 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1132 2.3148 -3.4827 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5862 4.2858 0.8184 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0399 2.6635 -1.7292 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1850 1.5214 -0.3836 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2061 0.2910 -1.1386 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8963 7.1230 -0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7551 6.4737 0.0473 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3564 6.2725 1.4133 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4233 3.2914 1.8569 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3509 1.3306 2.6074 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7246 1.5567 4.0146 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7502 0.1423 3.8341 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0526 1.5328 2.8604 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7748 -0.0601 3.7659 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5077 -0.9527 2.2845 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4947 -1.4118 4.5079 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2365 -2.4622 3.9729 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5826 -2.3006 4.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6285 -3.7770 4.4352 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8805 -3.6684 3.1922 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8676 -4.3805 2.8550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4389 -3.4174 1.4762 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9166 -5.1376 1.8704 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5946 -5.4329 0.7802 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7080 -4.2757 -1.1504 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7106 -5.6976 -0.8262 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7731 -5.0502 0.4349 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9576 -3.0327 -2.8308 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4975 -2.7804 1.1291 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8784 -1.9235 -0.2317 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5619 -1.1473 2.2012 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3610 -1.1812 -0.9324 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1566 -0.1291 -0.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3002 -1.7512 0.3592 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4016 0.0286 -0.5367 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7092 0.8867 0.9439 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9624 2.3955 -0.7644 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5989 1.3871 -1.1818 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4132 4.4683 0.7776 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6277 3.9916 2.2835 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1019 3.1834 1.7241 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6135 3.8087 -1.8897 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7919 6.2422 -3.2479 H 0 0 0 0 0 0 0 0 0 0 0 0 34 36 1 6 0 0 0 28 29 1 0 0 0 0 41 42 1 6 0 0 0 29 30 1 0 0 0 0 49 50 2 0 0 0 0 40 30 1 0 0 0 0 36 38 1 0 0 0 0 47 45 1 0 0 0 0 36 37 2 0 0 0 0 22 23 2 0 0 0 0 45 46 1 1 0 0 0 20 51 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 45 25 1 0 0 0 0 40 39 1 0 0 0 0 20 19 1 0 0 0 0 51 53 1 0 0 0 0 53 11 1 0 0 0 0 12 19 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 12 11 2 0 0 0 0 33 34 1 0 0 0 0 11 10 1 0 0 0 0 10 9 2 0 0 0 0 34 39 1 0 0 0 0 14 13 2 0 0 0 0 13 12 1 0 0 0 0 14 9 1 0 0 0 0 20 22 1 0 0 0 0 34 35 1 0 0 0 0 47 48 2 0 0 0 0 26 27 1 1 0 0 0 14 15 1 0 0 0 0 9 7 1 0 0 0 0 18 17 1 0 0 0 0 17 15 1 0 0 0 0 18 7 1 0 0 0 0 47 22 1 0 0 0 0 45 44 1 0 0 0 0 25 26 1 0 0 0 0 30 31 1 1 0 0 0 41 43 1 0 0 0 0 41 26 1 0 0 0 0 18 2 1 0 0 0 0 7 6 1 0 0 0 0 6 5 1 0 0 0 0 5 4 1 0 0 0 0 4 2 1 0 0 0 0 43 44 1 0 0 0 0 51 52 1 6 0 0 0 49 51 1 0 0 0 0 20 21 1 1 0 0 0 49 48 1 0 0 0 0 2 1 1 6 0 0 0 41 40 1 0 0 0 0 2 3 1 0 0 0 0 26 28 1 0 0 0 0 7 8 1 6 0 0 0 15 16 2 0 0 0 0 48110 1 0 0 0 0 23 77 1 0 0 0 0 24 78 1 0 0 0 0 43103 1 0 0 0 0 43104 1 0 0 0 0 44105 1 0 0 0 0 44106 1 0 0 0 0 28 82 1 0 0 0 0 28 83 1 0 0 0 0 29 84 1 0 0 0 0 29 85 1 0 0 0 0 40 99 1 1 0 0 0 32 89 1 0 0 0 0 32 90 1 0 0 0 0 33 91 1 0 0 0 0 33 92 1 0 0 0 0 39 97 1 0 0 0 0 39 98 1 0 0 0 0 35 93 1 0 0 0 0 35 94 1 0 0 0 0 35 95 1 0 0 0 0 27 79 1 0 0 0 0 27 80 1 0 0 0 0 27 81 1 0 0 0 0 31 86 1 0 0 0 0 31 87 1 0 0 0 0 31 88 1 0 0 0 0 42100 1 0 0 0 0 42101 1 0 0 0 0 42102 1 0 0 0 0 38 96 1 0 0 0 0 46107 1 0 0 0 0 46108 1 0 0 0 0 46109 1 0 0 0 0 10 69 1 0 0 0 0 13 70 1 0 0 0 0 17 71 1 0 0 0 0 17 72 1 0 0 0 0 18 73 1 1 0 0 0 6 64 1 0 0 0 0 6 65 1 0 0 0 0 5 62 1 0 0 0 0 5 63 1 0 0 0 0 4 60 1 0 0 0 0 4 61 1 0 0 0 0 52111 1 0 0 0 0 21 74 1 0 0 0 0 21 75 1 0 0 0 0 21 76 1 0 0 0 0 1 54 1 0 0 0 0 1 55 1 0 0 0 0 1 56 1 0 0 0 0 3 57 1 0 0 0 0 3 58 1 0 0 0 0 3 59 1 0 0 0 0 8 66 1 0 0 0 0 8 67 1 0 0 0 0 8 68 1 0 0 0 0 M END 3D MOL for NP0041133 (celastroline Bbeta)RDKit 3D 111119 0 0 0 0 0 0 0 0999 V2000 -9.0734 0.5049 -3.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7692 -0.1436 -2.5630 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.1876 -1.1936 -1.5004 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1004 -0.8901 -3.7442 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6056 -1.0609 -3.5415 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8648 0.2751 -3.4507 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6771 1.4625 -2.8374 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2642 2.3302 -3.9764 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7423 2.3967 -2.0407 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4587 2.7161 -2.5321 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6017 3.5654 -1.8295 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9989 4.1051 -0.6132 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2724 3.8374 -0.1223 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1438 2.9966 -0.8325 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5037 2.7816 -0.2777 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8325 3.2959 0.7884 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4801 1.9734 -1.0906 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7709 0.8727 -1.8875 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1996 4.8980 0.1627 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8137 4.9493 -0.2673 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2869 6.2757 0.3184 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0121 3.7868 0.3518 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4648 3.0690 1.3929 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2378 1.9358 1.9263 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5179 1.6502 1.6137 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2483 0.3998 2.2059 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2455 0.9343 3.2765 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2947 -0.5831 2.9521 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0034 -1.7721 3.5949 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0221 -2.5408 2.7128 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0895 -3.1085 3.6987 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2966 -3.7457 2.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2012 -4.6269 1.2142 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9508 -3.8612 0.1125 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1007 -4.7727 -0.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0396 -3.6612 -1.0965 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8686 -3.9892 -1.1985 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6550 -3.0726 -2.1429 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5551 -2.5265 0.6202 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7578 -1.6536 1.6444 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9405 -0.4248 1.0432 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8857 -0.9044 0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9009 0.5447 0.2892 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1871 1.7505 -0.3282 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2786 2.5817 0.6222 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1479 3.6039 1.3997 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2949 3.4625 -0.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6422 3.9669 -1.4365 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7360 4.8191 -2.2385 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1827 5.3941 -3.2349 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7306 4.9447 -1.8171 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2645 6.1425 -2.3983 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3830 3.8073 -2.3975 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8814 1.3223 -3.7741 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6944 -0.2318 -3.5984 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6795 0.9043 -2.2544 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8865 -1.9262 -1.9207 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6841 -0.7245 -0.6445 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3222 -1.7472 -1.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2684 -0.3601 -4.6889 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5612 -1.8766 -3.8825 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4234 -1.6393 -2.6273 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1827 -1.6521 -4.3623 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5117 0.5480 -4.4543 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9570 0.0793 -2.8640 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4696 2.7685 -4.5933 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8555 3.1681 -3.5918 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8965 1.7604 -4.6586 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1132 2.3148 -3.4827 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5862 4.2858 0.8184 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0399 2.6635 -1.7292 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1850 1.5214 -0.3836 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2061 0.2910 -1.1386 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8963 7.1230 -0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7551 6.4737 0.0473 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3564 6.2725 1.4133 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4233 3.2914 1.8569 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3509 1.3306 2.6074 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7246 1.5567 4.0146 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7502 0.1423 3.8341 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0526 1.5328 2.8604 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7748 -0.0601 3.7659 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5077 -0.9527 2.2845 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4947 -1.4118 4.5079 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2365 -2.4622 3.9729 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5826 -2.3006 4.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6285 -3.7770 4.4352 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8805 -3.6684 3.1922 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8676 -4.3805 2.8550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4389 -3.4174 1.4762 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9166 -5.1376 1.8704 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5946 -5.4329 0.7802 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7080 -4.2757 -1.1504 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7106 -5.6976 -0.8262 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7731 -5.0502 0.4349 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9576 -3.0327 -2.8308 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4975 -2.7804 1.1291 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8784 -1.9235 -0.2317 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5619 -1.1473 2.2012 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3610 -1.1812 -0.9324 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1566 -0.1291 -0.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3002 -1.7512 0.3592 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4016 0.0286 -0.5367 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7092 0.8867 0.9439 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9624 2.3955 -0.7644 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5989 1.3871 -1.1818 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4132 4.4683 0.7776 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6277 3.9916 2.2835 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1019 3.1834 1.7241 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6135 3.8087 -1.8897 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7919 6.2422 -3.2479 H 0 0 0 0 0 0 0 0 0 0 0 0 34 36 1 6 28 29 1 0 41 42 1 6 29 30 1 0 49 50 2 0 40 30 1 0 36 38 1 0 47 45 1 0 36 37 2 0 22 23 2 0 45 46 1 1 20 51 1 0 23 24 1 0 24 25 2 0 45 25 1 0 40 39 1 0 20 19 1 0 51 53 1 0 53 11 1 0 12 19 1 0 30 32 1 0 32 33 1 0 12 11 2 0 33 34 1 0 11 10 1 0 10 9 2 0 34 39 1 0 14 13 2 0 13 12 1 0 14 9 1 0 20 22 1 0 34 35 1 0 47 48 2 0 26 27 1 1 14 15 1 0 9 7 1 0 18 17 1 0 17 15 1 0 18 7 1 0 47 22 1 0 45 44 1 0 25 26 1 0 30 31 1 1 41 43 1 0 41 26 1 0 18 2 1 0 7 6 1 0 6 5 1 0 5 4 1 0 4 2 1 0 43 44 1 0 51 52 1 6 49 51 1 0 20 21 1 1 49 48 1 0 2 1 1 6 41 40 1 0 2 3 1 0 26 28 1 0 7 8 1 6 15 16 2 0 48110 1 0 23 77 1 0 24 78 1 0 43103 1 0 43104 1 0 44105 1 0 44106 1 0 28 82 1 0 28 83 1 0 29 84 1 0 29 85 1 0 40 99 1 1 32 89 1 0 32 90 1 0 33 91 1 0 33 92 1 0 39 97 1 0 39 98 1 0 35 93 1 0 35 94 1 0 35 95 1 0 27 79 1 0 27 80 1 0 27 81 1 0 31 86 1 0 31 87 1 0 31 88 1 0 42100 1 0 42101 1 0 42102 1 0 38 96 1 0 46107 1 0 46108 1 0 46109 1 0 10 69 1 0 13 70 1 0 17 71 1 0 17 72 1 0 18 73 1 1 6 64 1 0 6 65 1 0 5 62 1 0 5 63 1 0 4 60 1 0 4 61 1 0 52111 1 0 21 74 1 0 21 75 1 0 21 76 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 8 66 1 0 8 67 1 0 8 68 1 0 M END 3D SDF for NP0041133 (celastroline Bbeta)Mrv1652306212101073D 111119 0 0 0 0 999 V2000 -9.0734 0.5049 -3.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7692 -0.1436 -2.5630 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.1876 -1.1936 -1.5004 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1004 -0.8901 -3.7442 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6056 -1.0609 -3.5415 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8648 0.2751 -3.4507 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6771 1.4625 -2.8374 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2642 2.3302 -3.9764 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7423 2.3967 -2.0407 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4587 2.7161 -2.5321 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6017 3.5654 -1.8295 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9989 4.1051 -0.6132 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2724 3.8374 -0.1223 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1438 2.9966 -0.8325 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5037 2.7816 -0.2777 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8325 3.2959 0.7884 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4801 1.9734 -1.0906 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.7709 0.8727 -1.8875 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1996 4.8980 0.1627 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8137 4.9493 -0.2673 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2869 6.2757 0.3184 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0121 3.7868 0.3518 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4648 3.0690 1.3929 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2378 1.9358 1.9263 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5179 1.6502 1.6137 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2483 0.3998 2.2059 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2455 0.9343 3.2765 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2947 -0.5831 2.9521 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0034 -1.7721 3.5949 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0221 -2.5408 2.7128 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0895 -3.1085 3.6987 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2966 -3.7457 2.0672 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2012 -4.6269 1.2142 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9508 -3.8612 0.1125 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1007 -4.7727 -0.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0396 -3.6612 -1.0965 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8686 -3.9892 -1.1985 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6550 -3.0726 -2.1429 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5551 -2.5265 0.6202 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7578 -1.6536 1.6444 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9405 -0.4248 1.0432 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8857 -0.9044 0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9009 0.5447 0.2892 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1871 1.7505 -0.3282 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2786 2.5817 0.6222 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1479 3.6039 1.3997 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2949 3.4625 -0.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6422 3.9669 -1.4365 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7360 4.8191 -2.2385 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1827 5.3941 -3.2349 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7306 4.9447 -1.8171 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2645 6.1425 -2.3983 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3830 3.8073 -2.3975 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8814 1.3223 -3.7741 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6944 -0.2318 -3.5984 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6795 0.9043 -2.2544 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8865 -1.9262 -1.9207 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6841 -0.7245 -0.6445 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3222 -1.7472 -1.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2684 -0.3601 -4.6889 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5612 -1.8766 -3.8825 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4234 -1.6393 -2.6273 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1827 -1.6521 -4.3623 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5117 0.5480 -4.4543 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9570 0.0793 -2.8640 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4696 2.7685 -4.5933 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8555 3.1681 -3.5918 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8965 1.7604 -4.6586 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1132 2.3148 -3.4827 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5862 4.2858 0.8184 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0399 2.6635 -1.7292 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1850 1.5214 -0.3836 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2061 0.2910 -1.1386 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8963 7.1230 -0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7551 6.4737 0.0473 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3564 6.2725 1.4133 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4233 3.2914 1.8569 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3509 1.3306 2.6074 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7246 1.5567 4.0146 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7502 0.1423 3.8341 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0526 1.5328 2.8604 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7748 -0.0601 3.7659 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5077 -0.9527 2.2845 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4947 -1.4118 4.5079 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2365 -2.4622 3.9729 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5826 -2.3006 4.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6285 -3.7770 4.4352 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8805 -3.6684 3.1922 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8676 -4.3805 2.8550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4389 -3.4174 1.4762 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9166 -5.1376 1.8704 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5946 -5.4329 0.7802 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7080 -4.2757 -1.1504 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7106 -5.6976 -0.8262 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7731 -5.0502 0.4349 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9576 -3.0327 -2.8308 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4975 -2.7804 1.1291 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8784 -1.9235 -0.2317 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5619 -1.1473 2.2012 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3610 -1.1812 -0.9324 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1566 -0.1291 -0.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3002 -1.7512 0.3592 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4016 0.0286 -0.5367 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7092 0.8867 0.9439 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9624 2.3955 -0.7644 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5989 1.3871 -1.1818 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4132 4.4683 0.7776 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6277 3.9916 2.2835 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1019 3.1834 1.7241 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6135 3.8087 -1.8897 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7919 6.2422 -3.2479 H 0 0 0 0 0 0 0 0 0 0 0 0 34 36 1 6 0 0 0 28 29 1 0 0 0 0 41 42 1 6 0 0 0 29 30 1 0 0 0 0 49 50 2 0 0 0 0 40 30 1 0 0 0 0 36 38 1 0 0 0 0 47 45 1 0 0 0 0 36 37 2 0 0 0 0 22 23 2 0 0 0 0 45 46 1 1 0 0 0 20 51 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 45 25 1 0 0 0 0 40 39 1 0 0 0 0 20 19 1 0 0 0 0 51 53 1 0 0 0 0 53 11 1 0 0 0 0 12 19 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 12 11 2 0 0 0 0 33 34 1 0 0 0 0 11 10 1 0 0 0 0 10 9 2 0 0 0 0 34 39 1 0 0 0 0 14 13 2 0 0 0 0 13 12 1 0 0 0 0 14 9 1 0 0 0 0 20 22 1 0 0 0 0 34 35 1 0 0 0 0 47 48 2 0 0 0 0 26 27 1 1 0 0 0 14 15 1 0 0 0 0 9 7 1 0 0 0 0 18 17 1 0 0 0 0 17 15 1 0 0 0 0 18 7 1 0 0 0 0 47 22 1 0 0 0 0 45 44 1 0 0 0 0 25 26 1 0 0 0 0 30 31 1 1 0 0 0 41 43 1 0 0 0 0 41 26 1 0 0 0 0 18 2 1 0 0 0 0 7 6 1 0 0 0 0 6 5 1 0 0 0 0 5 4 1 0 0 0 0 4 2 1 0 0 0 0 43 44 1 0 0 0 0 51 52 1 6 0 0 0 49 51 1 0 0 0 0 20 21 1 1 0 0 0 49 48 1 0 0 0 0 2 1 1 6 0 0 0 41 40 1 0 0 0 0 2 3 1 0 0 0 0 26 28 1 0 0 0 0 7 8 1 6 0 0 0 15 16 2 0 0 0 0 48110 1 0 0 0 0 23 77 1 0 0 0 0 24 78 1 0 0 0 0 43103 1 0 0 0 0 43104 1 0 0 0 0 44105 1 0 0 0 0 44106 1 0 0 0 0 28 82 1 0 0 0 0 28 83 1 0 0 0 0 29 84 1 0 0 0 0 29 85 1 0 0 0 0 40 99 1 1 0 0 0 32 89 1 0 0 0 0 32 90 1 0 0 0 0 33 91 1 0 0 0 0 33 92 1 0 0 0 0 39 97 1 0 0 0 0 39 98 1 0 0 0 0 35 93 1 0 0 0 0 35 94 1 0 0 0 0 35 95 1 0 0 0 0 27 79 1 0 0 0 0 27 80 1 0 0 0 0 27 81 1 0 0 0 0 31 86 1 0 0 0 0 31 87 1 0 0 0 0 31 88 1 0 0 0 0 42100 1 0 0 0 0 42101 1 0 0 0 0 42102 1 0 0 0 0 38 96 1 0 0 0 0 46107 1 0 0 0 0 46108 1 0 0 0 0 46109 1 0 0 0 0 10 69 1 0 0 0 0 13 70 1 0 0 0 0 17 71 1 0 0 0 0 17 72 1 0 0 0 0 18 73 1 1 0 0 0 6 64 1 0 0 0 0 6 65 1 0 0 0 0 5 62 1 0 0 0 0 5 63 1 0 0 0 0 4 60 1 0 0 0 0 4 61 1 0 0 0 0 52111 1 0 0 0 0 21 74 1 0 0 0 0 21 75 1 0 0 0 0 21 76 1 0 0 0 0 1 54 1 0 0 0 0 1 55 1 0 0 0 0 1 56 1 0 0 0 0 3 57 1 0 0 0 0 3 58 1 0 0 0 0 3 59 1 0 0 0 0 8 66 1 0 0 0 0 8 67 1 0 0 0 0 8 68 1 0 0 0 0 M END > <DATABASE_ID> NP0041133 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3(C4=C([H])C([H])=C5C(=C([H])C(=O)[C@@]6(O[H])OC7=C(O[C@@]56C([H])([H])[H])C([H])=C5C(=O)C([H])([H])[C@]6([H])[C@](C5=C7[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C6(C([H])([H])[H])C([H])([H])[H])[C@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]2([H])C1([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C46H58O7/c1-38(2)13-10-14-41(5)28-22-32-31(21-26(28)30(47)24-34(38)41)52-45(9)27-11-12-33-42(6,29(27)23-36(48)46(45,51)53-32)18-20-44(8)35-25-40(4,37(49)50)16-15-39(35,3)17-19-43(33,44)7/h11-12,21-23,34-35,51H,10,13-20,24-25H2,1-9H3,(H,49,50)/t34-,35+,39+,40+,41+,42-,43+,44-,45-,46+/m0/s1 > <INCHI_KEY> CZNJENPZSMDYJZ-WCYPEJQNSA-N > <FORMULA> C46H58O7 > <MOLECULAR_WEIGHT> 722.963 > <EXACT_MASS> 722.418254208 > <JCHEM_ACCEPTOR_COUNT> 7 > <JCHEM_ATOM_COUNT> 111 > <JCHEM_AVERAGE_POLARIZABILITY> 81.84947094643428 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S,9S,14S,19S,23R,26S,27R,29R,32S,35S)-19-hydroxy-2,10,10,14,23,26,29,32,35-nonamethyl-7,20-dioxo-3,18-dioxanonacyclo[20.16.0.0^{2,19}.0^{4,17}.0^{6,15}.0^{9,14}.0^{23,36}.0^{26,35}.0^{27,32}]octatriaconta-1(38),4(17),5,15,21,36-hexaene-29-carboxylic acid > <ALOGPS_LOGP> 7.54 > <JCHEM_LOGP> 8.950465749666666 > <ALOGPS_LOGS> -6.87 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 9 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 9.029729777029562 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.776618983149894 > <JCHEM_PKA_STRONGEST_BASIC> -4.755535305692912 > <JCHEM_POLAR_SURFACE_AREA> 110.13000000000002 > <JCHEM_REFRACTIVITY> 205.0100000000001 > <JCHEM_ROTATABLE_BOND_COUNT> 1 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 9.66e-05 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S,9S,14S,19S,23R,26S,27R,29R,32S,35S)-19-hydroxy-2,10,10,14,23,26,29,32,35-nonamethyl-7,20-dioxo-3,18-dioxanonacyclo[20.16.0.0^{2,19}.0^{4,17}.0^{6,15}.0^{9,14}.0^{23,36}.0^{26,35}.0^{27,32}]octatriaconta-1(38),4(17),5,15,21,36-hexaene-29-carboxylic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0041133 (celastroline Bbeta)RDKit 3D 111119 0 0 0 0 0 0 0 0999 V2000 -9.0734 0.5049 -3.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7692 -0.1436 -2.5630 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.1876 -1.1936 -1.5004 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1004 -0.8901 -3.7442 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6056 -1.0609 -3.5415 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8648 0.2751 -3.4507 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6771 1.4625 -2.8374 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2642 2.3302 -3.9764 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7423 2.3967 -2.0407 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4587 2.7161 -2.5321 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6017 3.5654 -1.8295 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9989 4.1051 -0.6132 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2724 3.8374 -0.1223 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1438 2.9966 -0.8325 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5037 2.7816 -0.2777 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8325 3.2959 0.7884 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4801 1.9734 -1.0906 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7709 0.8727 -1.8875 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1996 4.8980 0.1627 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8137 4.9493 -0.2673 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2869 6.2757 0.3184 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0121 3.7868 0.3518 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4648 3.0690 1.3929 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2378 1.9358 1.9263 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5179 1.6502 1.6137 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2483 0.3998 2.2059 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2455 0.9343 3.2765 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2947 -0.5831 2.9521 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0034 -1.7721 3.5949 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0221 -2.5408 2.7128 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0895 -3.1085 3.6987 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2966 -3.7457 2.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2012 -4.6269 1.2142 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9508 -3.8612 0.1125 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1007 -4.7727 -0.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0396 -3.6612 -1.0965 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8686 -3.9892 -1.1985 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6550 -3.0726 -2.1429 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5551 -2.5265 0.6202 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7578 -1.6536 1.6444 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9405 -0.4248 1.0432 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8857 -0.9044 0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9009 0.5447 0.2892 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1871 1.7505 -0.3282 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2786 2.5817 0.6222 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1479 3.6039 1.3997 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2949 3.4625 -0.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6422 3.9669 -1.4365 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7360 4.8191 -2.2385 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1827 5.3941 -3.2349 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7306 4.9447 -1.8171 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2645 6.1425 -2.3983 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3830 3.8073 -2.3975 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8814 1.3223 -3.7741 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6944 -0.2318 -3.5984 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6795 0.9043 -2.2544 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8865 -1.9262 -1.9207 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6841 -0.7245 -0.6445 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3222 -1.7472 -1.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2684 -0.3601 -4.6889 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5612 -1.8766 -3.8825 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4234 -1.6393 -2.6273 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1827 -1.6521 -4.3623 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5117 0.5480 -4.4543 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9570 0.0793 -2.8640 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4696 2.7685 -4.5933 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8555 3.1681 -3.5918 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8965 1.7604 -4.6586 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1132 2.3148 -3.4827 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5862 4.2858 0.8184 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0399 2.6635 -1.7292 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1850 1.5214 -0.3836 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2061 0.2910 -1.1386 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8963 7.1230 -0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7551 6.4737 0.0473 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3564 6.2725 1.4133 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4233 3.2914 1.8569 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3509 1.3306 2.6074 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7246 1.5567 4.0146 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7502 0.1423 3.8341 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0526 1.5328 2.8604 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7748 -0.0601 3.7659 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5077 -0.9527 2.2845 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4947 -1.4118 4.5079 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2365 -2.4622 3.9729 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5826 -2.3006 4.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6285 -3.7770 4.4352 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8805 -3.6684 3.1922 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8676 -4.3805 2.8550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4389 -3.4174 1.4762 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9166 -5.1376 1.8704 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5946 -5.4329 0.7802 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7080 -4.2757 -1.1504 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7106 -5.6976 -0.8262 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7731 -5.0502 0.4349 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9576 -3.0327 -2.8308 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4975 -2.7804 1.1291 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8784 -1.9235 -0.2317 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5619 -1.1473 2.2012 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3610 -1.1812 -0.9324 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1566 -0.1291 -0.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3002 -1.7512 0.3592 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4016 0.0286 -0.5367 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7092 0.8867 0.9439 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9624 2.3955 -0.7644 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5989 1.3871 -1.1818 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4132 4.4683 0.7776 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6277 3.9916 2.2835 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1019 3.1834 1.7241 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6135 3.8087 -1.8897 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7919 6.2422 -3.2479 H 0 0 0 0 0 0 0 0 0 0 0 0 34 36 1 6 28 29 1 0 41 42 1 6 29 30 1 0 49 50 2 0 40 30 1 0 36 38 1 0 47 45 1 0 36 37 2 0 22 23 2 0 45 46 1 1 20 51 1 0 23 24 1 0 24 25 2 0 45 25 1 0 40 39 1 0 20 19 1 0 51 53 1 0 53 11 1 0 12 19 1 0 30 32 1 0 32 33 1 0 12 11 2 0 33 34 1 0 11 10 1 0 10 9 2 0 34 39 1 0 14 13 2 0 13 12 1 0 14 9 1 0 20 22 1 0 34 35 1 0 47 48 2 0 26 27 1 1 14 15 1 0 9 7 1 0 18 17 1 0 17 15 1 0 18 7 1 0 47 22 1 0 45 44 1 0 25 26 1 0 30 31 1 1 41 43 1 0 41 26 1 0 18 2 1 0 7 6 1 0 6 5 1 0 5 4 1 0 4 2 1 0 43 44 1 0 51 52 1 6 49 51 1 0 20 21 1 1 49 48 1 0 2 1 1 6 41 40 1 0 2 3 1 0 26 28 1 0 7 8 1 6 15 16 2 0 48110 1 0 23 77 1 0 24 78 1 0 43103 1 0 43104 1 0 44105 1 0 44106 1 0 28 82 1 0 28 83 1 0 29 84 1 0 29 85 1 0 40 99 1 1 32 89 1 0 32 90 1 0 33 91 1 0 33 92 1 0 39 97 1 0 39 98 1 0 35 93 1 0 35 94 1 0 35 95 1 0 27 79 1 0 27 80 1 0 27 81 1 0 31 86 1 0 31 87 1 0 31 88 1 0 42100 1 0 42101 1 0 42102 1 0 38 96 1 0 46107 1 0 46108 1 0 46109 1 0 10 69 1 0 13 70 1 0 17 71 1 0 17 72 1 0 18 73 1 1 6 64 1 0 6 65 1 0 5 62 1 0 5 63 1 0 4 60 1 0 4 61 1 0 52111 1 0 21 74 1 0 21 75 1 0 21 76 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 8 66 1 0 8 67 1 0 8 68 1 0 M END PDB for NP0041133 (celastroline Bbeta)HEADER PROTEIN 21-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 21-JUN-21 0 HETATM 1 C UNK 0 -9.073 0.505 -3.075 0.00 0.00 C+0 HETATM 2 C UNK 0 -7.769 -0.144 -2.563 0.00 0.00 C+0 HETATM 3 C UNK 0 -8.188 -1.194 -1.500 0.00 0.00 C+0 HETATM 4 C UNK 0 -7.100 -0.890 -3.744 0.00 0.00 C+0 HETATM 5 C UNK 0 -5.606 -1.061 -3.542 0.00 0.00 C+0 HETATM 6 C UNK 0 -4.865 0.275 -3.451 0.00 0.00 C+0 HETATM 7 C UNK 0 -5.677 1.462 -2.837 0.00 0.00 C+0 HETATM 8 C UNK 0 -6.264 2.330 -3.976 0.00 0.00 C+0 HETATM 9 C UNK 0 -4.742 2.397 -2.041 0.00 0.00 C+0 HETATM 10 C UNK 0 -3.459 2.716 -2.532 0.00 0.00 C+0 HETATM 11 C UNK 0 -2.602 3.565 -1.829 0.00 0.00 C+0 HETATM 12 C UNK 0 -2.999 4.105 -0.613 0.00 0.00 C+0 HETATM 13 C UNK 0 -4.272 3.837 -0.122 0.00 0.00 C+0 HETATM 14 C UNK 0 -5.144 2.997 -0.833 0.00 0.00 C+0 HETATM 15 C UNK 0 -6.504 2.782 -0.278 0.00 0.00 C+0 HETATM 16 O UNK 0 -6.832 3.296 0.788 0.00 0.00 O+0 HETATM 17 C UNK 0 -7.480 1.973 -1.091 0.00 0.00 C+0 HETATM 18 C UNK 0 -6.771 0.873 -1.888 0.00 0.00 C+0 HETATM 19 O UNK 0 -2.200 4.898 0.163 0.00 0.00 O+0 HETATM 20 C UNK 0 -0.814 4.949 -0.267 0.00 0.00 C+0 HETATM 21 C UNK 0 -0.287 6.276 0.318 0.00 0.00 C+0 HETATM 22 C UNK 0 -0.012 3.787 0.352 0.00 0.00 C+0 HETATM 23 C UNK 0 -0.465 3.069 1.393 0.00 0.00 C+0 HETATM 24 C UNK 0 0.238 1.936 1.926 0.00 0.00 C+0 HETATM 25 C UNK 0 1.518 1.650 1.614 0.00 0.00 C+0 HETATM 26 C UNK 0 2.248 0.400 2.206 0.00 0.00 C+0 HETATM 27 C UNK 0 3.245 0.934 3.276 0.00 0.00 C+0 HETATM 28 C UNK 0 1.295 -0.583 2.952 0.00 0.00 C+0 HETATM 29 C UNK 0 2.003 -1.772 3.595 0.00 0.00 C+0 HETATM 30 C UNK 0 3.022 -2.541 2.713 0.00 0.00 C+0 HETATM 31 C UNK 0 4.090 -3.108 3.699 0.00 0.00 C+0 HETATM 32 C UNK 0 2.297 -3.746 2.067 0.00 0.00 C+0 HETATM 33 C UNK 0 3.201 -4.627 1.214 0.00 0.00 C+0 HETATM 34 C UNK 0 3.951 -3.861 0.113 0.00 0.00 C+0 HETATM 35 C UNK 0 5.101 -4.773 -0.385 0.00 0.00 C+0 HETATM 36 C UNK 0 3.040 -3.661 -1.097 0.00 0.00 C+0 HETATM 37 O UNK 0 1.869 -3.989 -1.198 0.00 0.00 O+0 HETATM 38 O UNK 0 3.655 -3.073 -2.143 0.00 0.00 O+0 HETATM 39 C UNK 0 4.555 -2.527 0.620 0.00 0.00 C+0 HETATM 40 C UNK 0 3.758 -1.654 1.644 0.00 0.00 C+0 HETATM 41 C UNK 0 2.941 -0.425 1.043 0.00 0.00 C+0 HETATM 42 C UNK 0 1.886 -0.904 0.011 0.00 0.00 C+0 HETATM 43 C UNK 0 3.901 0.545 0.289 0.00 0.00 C+0 HETATM 44 C UNK 0 3.187 1.751 -0.328 0.00 0.00 C+0 HETATM 45 C UNK 0 2.279 2.582 0.622 0.00 0.00 C+0 HETATM 46 C UNK 0 3.148 3.604 1.400 0.00 0.00 C+0 HETATM 47 C UNK 0 1.295 3.462 -0.236 0.00 0.00 C+0 HETATM 48 C UNK 0 1.642 3.967 -1.437 0.00 0.00 C+0 HETATM 49 C UNK 0 0.736 4.819 -2.239 0.00 0.00 C+0 HETATM 50 O UNK 0 1.183 5.394 -3.235 0.00 0.00 O+0 HETATM 51 C UNK 0 -0.731 4.945 -1.817 0.00 0.00 C+0 HETATM 52 O UNK 0 -1.264 6.143 -2.398 0.00 0.00 O+0 HETATM 53 O UNK 0 -1.383 3.807 -2.397 0.00 0.00 O+0 HETATM 54 H UNK 0 -8.881 1.322 -3.774 0.00 0.00 H+0 HETATM 55 H UNK 0 -9.694 -0.232 -3.598 0.00 0.00 H+0 HETATM 56 H UNK 0 -9.680 0.904 -2.254 0.00 0.00 H+0 HETATM 57 H UNK 0 -8.886 -1.926 -1.921 0.00 0.00 H+0 HETATM 58 H UNK 0 -8.684 -0.725 -0.645 0.00 0.00 H+0 HETATM 59 H UNK 0 -7.322 -1.747 -1.120 0.00 0.00 H+0 HETATM 60 H UNK 0 -7.268 -0.360 -4.689 0.00 0.00 H+0 HETATM 61 H UNK 0 -7.561 -1.877 -3.882 0.00 0.00 H+0 HETATM 62 H UNK 0 -5.423 -1.639 -2.627 0.00 0.00 H+0 HETATM 63 H UNK 0 -5.183 -1.652 -4.362 0.00 0.00 H+0 HETATM 64 H UNK 0 -4.512 0.548 -4.454 0.00 0.00 H+0 HETATM 65 H UNK 0 -3.957 0.079 -2.864 0.00 0.00 H+0 HETATM 66 H UNK 0 -5.470 2.769 -4.593 0.00 0.00 H+0 HETATM 67 H UNK 0 -6.856 3.168 -3.592 0.00 0.00 H+0 HETATM 68 H UNK 0 -6.896 1.760 -4.659 0.00 0.00 H+0 HETATM 69 H UNK 0 -3.113 2.315 -3.483 0.00 0.00 H+0 HETATM 70 H UNK 0 -4.586 4.286 0.818 0.00 0.00 H+0 HETATM 71 H UNK 0 -8.040 2.664 -1.729 0.00 0.00 H+0 HETATM 72 H UNK 0 -8.185 1.521 -0.384 0.00 0.00 H+0 HETATM 73 H UNK 0 -6.206 0.291 -1.139 0.00 0.00 H+0 HETATM 74 H UNK 0 -0.896 7.123 -0.017 0.00 0.00 H+0 HETATM 75 H UNK 0 0.755 6.474 0.047 0.00 0.00 H+0 HETATM 76 H UNK 0 -0.356 6.272 1.413 0.00 0.00 H+0 HETATM 77 H UNK 0 -1.423 3.291 1.857 0.00 0.00 H+0 HETATM 78 H UNK 0 -0.351 1.331 2.607 0.00 0.00 H+0 HETATM 79 H UNK 0 2.725 1.557 4.015 0.00 0.00 H+0 HETATM 80 H UNK 0 3.750 0.142 3.834 0.00 0.00 H+0 HETATM 81 H UNK 0 4.053 1.533 2.860 0.00 0.00 H+0 HETATM 82 H UNK 0 0.775 -0.060 3.766 0.00 0.00 H+0 HETATM 83 H UNK 0 0.508 -0.953 2.285 0.00 0.00 H+0 HETATM 84 H UNK 0 2.495 -1.412 4.508 0.00 0.00 H+0 HETATM 85 H UNK 0 1.236 -2.462 3.973 0.00 0.00 H+0 HETATM 86 H UNK 0 4.583 -2.301 4.252 0.00 0.00 H+0 HETATM 87 H UNK 0 3.628 -3.777 4.435 0.00 0.00 H+0 HETATM 88 H UNK 0 4.880 -3.668 3.192 0.00 0.00 H+0 HETATM 89 H UNK 0 1.868 -4.380 2.855 0.00 0.00 H+0 HETATM 90 H UNK 0 1.439 -3.417 1.476 0.00 0.00 H+0 HETATM 91 H UNK 0 3.917 -5.138 1.870 0.00 0.00 H+0 HETATM 92 H UNK 0 2.595 -5.433 0.780 0.00 0.00 H+0 HETATM 93 H UNK 0 5.708 -4.276 -1.150 0.00 0.00 H+0 HETATM 94 H UNK 0 4.711 -5.698 -0.826 0.00 0.00 H+0 HETATM 95 H UNK 0 5.773 -5.050 0.435 0.00 0.00 H+0 HETATM 96 H UNK 0 2.958 -3.033 -2.831 0.00 0.00 H+0 HETATM 97 H UNK 0 5.497 -2.780 1.129 0.00 0.00 H+0 HETATM 98 H UNK 0 4.878 -1.924 -0.232 0.00 0.00 H+0 HETATM 99 H UNK 0 4.562 -1.147 2.201 0.00 0.00 H+0 HETATM 100 H UNK 0 2.361 -1.181 -0.932 0.00 0.00 H+0 HETATM 101 H UNK 0 1.157 -0.129 -0.245 0.00 0.00 H+0 HETATM 102 H UNK 0 1.300 -1.751 0.359 0.00 0.00 H+0 HETATM 103 H UNK 0 4.402 0.029 -0.537 0.00 0.00 H+0 HETATM 104 H UNK 0 4.709 0.887 0.944 0.00 0.00 H+0 HETATM 105 H UNK 0 3.962 2.396 -0.764 0.00 0.00 H+0 HETATM 106 H UNK 0 2.599 1.387 -1.182 0.00 0.00 H+0 HETATM 107 H UNK 0 3.413 4.468 0.778 0.00 0.00 H+0 HETATM 108 H UNK 0 2.628 3.992 2.284 0.00 0.00 H+0 HETATM 109 H UNK 0 4.102 3.183 1.724 0.00 0.00 H+0 HETATM 110 H UNK 0 2.614 3.809 -1.890 0.00 0.00 H+0 HETATM 111 H UNK 0 -0.792 6.242 -3.248 0.00 0.00 H+0 CONECT 1 2 54 55 56 CONECT 2 18 4 1 3 CONECT 3 2 57 58 59 CONECT 4 5 2 60 61 CONECT 5 6 4 62 63 CONECT 6 7 5 64 65 CONECT 7 9 18 6 8 CONECT 8 7 66 67 68 CONECT 9 10 14 7 CONECT 10 11 9 69 CONECT 11 53 12 10 CONECT 12 19 11 13 CONECT 13 14 12 70 CONECT 14 13 9 15 CONECT 15 14 17 16 CONECT 16 15 CONECT 17 18 15 71 72 CONECT 18 17 7 2 73 CONECT 19 20 12 CONECT 20 51 19 22 21 CONECT 21 20 74 75 76 CONECT 22 23 20 47 CONECT 23 22 24 77 CONECT 24 23 25 78 CONECT 25 24 45 26 CONECT 26 27 25 41 28 CONECT 27 26 79 80 81 CONECT 28 29 26 82 83 CONECT 29 28 30 84 85 CONECT 30 29 40 32 31 CONECT 31 30 86 87 88 CONECT 32 30 33 89 90 CONECT 33 32 34 91 92 CONECT 34 36 33 39 35 CONECT 35 34 93 94 95 CONECT 36 34 38 37 CONECT 37 36 CONECT 38 36 96 CONECT 39 40 34 97 98 CONECT 40 30 39 41 99 CONECT 41 42 43 26 40 CONECT 42 41 100 101 102 CONECT 43 41 44 103 104 CONECT 44 45 43 105 106 CONECT 45 47 46 25 44 CONECT 46 45 107 108 109 CONECT 47 45 48 22 CONECT 48 47 49 110 CONECT 49 50 51 48 CONECT 50 49 CONECT 51 20 53 52 49 CONECT 52 51 111 CONECT 53 51 11 CONECT 54 1 CONECT 55 1 CONECT 56 1 CONECT 57 3 CONECT 58 3 CONECT 59 3 CONECT 60 4 CONECT 61 4 CONECT 62 5 CONECT 63 5 CONECT 64 6 CONECT 65 6 CONECT 66 8 CONECT 67 8 CONECT 68 8 CONECT 69 10 CONECT 70 13 CONECT 71 17 CONECT 72 17 CONECT 73 18 CONECT 74 21 CONECT 75 21 CONECT 76 21 CONECT 77 23 CONECT 78 24 CONECT 79 27 CONECT 80 27 CONECT 81 27 CONECT 82 28 CONECT 83 28 CONECT 84 29 CONECT 85 29 CONECT 86 31 CONECT 87 31 CONECT 88 31 CONECT 89 32 CONECT 90 32 CONECT 91 33 CONECT 92 33 CONECT 93 35 CONECT 94 35 CONECT 95 35 CONECT 96 38 CONECT 97 39 CONECT 98 39 CONECT 99 40 CONECT 100 42 CONECT 101 42 CONECT 102 42 CONECT 103 43 CONECT 104 43 CONECT 105 44 CONECT 106 44 CONECT 107 46 CONECT 108 46 CONECT 109 46 CONECT 110 48 CONECT 111 52 MASTER 0 0 0 0 0 0 0 0 111 0 238 0 END SMILES for NP0041133 (celastroline Bbeta)[H]OC(=O)[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3(C4=C([H])C([H])=C5C(=C([H])C(=O)[C@@]6(O[H])OC7=C(O[C@@]56C([H])([H])[H])C([H])=C5C(=O)C([H])([H])[C@]6([H])[C@](C5=C7[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C6(C([H])([H])[H])C([H])([H])[H])[C@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]2([H])C1([H])[H])C([H])([H])[H] INCHI for NP0041133 (celastroline Bbeta)InChI=1S/C46H58O7/c1-38(2)13-10-14-41(5)28-22-32-31(21-26(28)30(47)24-34(38)41)52-45(9)27-11-12-33-42(6,29(27)23-36(48)46(45,51)53-32)18-20-44(8)35-25-40(4,37(49)50)16-15-39(35,3)17-19-43(33,44)7/h11-12,21-23,34-35,51H,10,13-20,24-25H2,1-9H3,(H,49,50)/t34-,35+,39+,40+,41+,42-,43+,44-,45-,46+/m0/s1 3D Structure for NP0041133 (celastroline Bbeta) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C46H58O7 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 722.9630 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 722.41825 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S,9S,14S,19S,23R,26S,27R,29R,32S,35S)-19-hydroxy-2,10,10,14,23,26,29,32,35-nonamethyl-7,20-dioxo-3,18-dioxanonacyclo[20.16.0.0^{2,19}.0^{4,17}.0^{6,15}.0^{9,14}.0^{23,36}.0^{26,35}.0^{27,32}]octatriaconta-1(38),4(17),5,15,21,36-hexaene-29-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S,9S,14S,19S,23R,26S,27R,29R,32S,35S)-19-hydroxy-2,10,10,14,23,26,29,32,35-nonamethyl-7,20-dioxo-3,18-dioxanonacyclo[20.16.0.0^{2,19}.0^{4,17}.0^{6,15}.0^{9,14}.0^{23,36}.0^{26,35}.0^{27,32}]octatriaconta-1(38),4(17),5,15,21,36-hexaene-29-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC(=O)[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3(C4=C([H])C([H])=C5C(=C([H])C(=O)[C@@]6(O[H])OC7=C(O[C@@]56C([H])([H])[H])C([H])=C5C(=O)C([H])([H])[C@]6([H])[C@](C5=C7[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C6(C([H])([H])[H])C([H])([H])[H])[C@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]2([H])C1([H])[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C46H58O7/c1-38(2)13-10-14-41(5)28-22-32-31(21-26(28)30(47)24-34(38)41)52-45(9)27-11-12-33-42(6,29(27)23-36(48)46(45,51)53-32)18-20-44(8)35-25-40(4,37(49)50)16-15-39(35,3)17-19-43(33,44)7/h11-12,21-23,34-35,51H,10,13-20,24-25H2,1-9H3,(H,49,50)/t34-,35+,39+,40+,41+,42-,43+,44-,45-,46+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | CZNJENPZSMDYJZ-WCYPEJQNSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | 56958938 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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