Showing NP-Card for 5,7-bis(acetyloxy)-4-[5,7-bis(acetyloxy)-3-[3,4,5-tris(acetyloxy)benzoyloxy]-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-8-yl]-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-tris(acetyloxy)benzoate (NP0154066)
Record Information | ||||||||||||||||
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Version | 2.0 | |||||||||||||||
Created at | 2022-09-02 10:49:43 UTC | |||||||||||||||
Updated at | 2022-09-02 10:49:43 UTC | |||||||||||||||
NP-MRD ID | NP0154066 | |||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||
Natural Product Identification | ||||||||||||||||
Common Name | 5,7-bis(acetyloxy)-4-[5,7-bis(acetyloxy)-3-[3,4,5-tris(acetyloxy)benzoyloxy]-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-8-yl]-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-tris(acetyloxy)benzoate | |||||||||||||||
Description | 5,7-Bis(acetyloxy)-8-[5,7-bis(acetyloxy)-3-[3,4,5-tris(acetyloxy)benzoyloxy]-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2H-1-benzopyran-4-yl]-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-tris(acetyloxy)benzoate belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''. 5,7-bis(acetyloxy)-4-[5,7-bis(acetyloxy)-3-[3,4,5-tris(acetyloxy)benzoyloxy]-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-8-yl]-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-tris(acetyloxy)benzoate is found in Stryphnodendron adstringens. Based on a literature review very few articles have been published on 5,7-bis(acetyloxy)-8-[5,7-bis(acetyloxy)-3-[3,4,5-tris(acetyloxy)benzoyloxy]-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2H-1-benzopyran-4-yl]-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-tris(acetyloxy)benzoate. | |||||||||||||||
Structure | MOL for NP0154066 (5,7-bis(acetyloxy)-4-[5,7-bis(acetyloxy)-3-[3,4,5-tris(acetyloxy)benzoyloxy]-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-8-yl]-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-tris(acetyloxy)benzoate)Mrv1652309022212492D 114121 0 0 0 0 999 V2000 -1.4012 4.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2081 4.0216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7602 4.6347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4631 3.2370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9110 2.6239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1660 1.8393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6139 1.2262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8689 0.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6759 0.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9308 -0.5146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2279 0.8831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8070 1.3977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5520 2.1823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1041 2.7954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2549 2.3539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8070 1.7408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6139 1.9123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8689 2.6969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6759 2.8684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9308 3.6531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3788 4.2662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5718 4.0946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6337 5.0508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2279 2.2554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9222 2.4571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5265 1.5884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3802 2.0403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5515 0.7277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9729 1.4707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5250 0.8576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3621 1.1419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9824 0.5979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5231 1.9510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8279 1.3898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5520 0.9561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1041 0.3431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9110 0.5146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1660 1.2992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 -0.0985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2700 0.0730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8221 -0.5401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6290 -0.3686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2415 -0.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9881 -0.8101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9865 -1.5409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5671 -1.3247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0834 -1.9682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8988 -1.8429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2116 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4150 -2.4864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6475 -1.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3252 -2.2255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5063 -2.3261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1841 -3.0856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0098 -1.6673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2081 -0.8831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2549 0.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 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 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 7 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 5 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 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75 2 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 78 80 2 0 0 0 0 76 81 2 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 83 85 2 0 0 0 0 81 86 1 0 0 0 0 86 87 1 0 0 0 0 87 88 1 0 0 0 0 88 89 1 0 0 0 0 88 90 2 0 0 0 0 86 91 2 0 0 0 0 74 91 1 0 0 0 0 73 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 94 95 2 0 0 0 0 94 96 1 0 0 0 0 96 97 2 0 0 0 0 97 98 1 0 0 0 0 98 99 1 0 0 0 0 99100 1 0 0 0 0 100101 1 0 0 0 0 100102 2 0 0 0 0 98103 2 0 0 0 0 103104 1 0 0 0 0 104105 1 0 0 0 0 105106 1 0 0 0 0 105107 2 0 0 0 0 103108 1 0 0 0 0 108109 1 0 0 0 0 109110 1 0 0 0 0 110111 1 0 0 0 0 110112 2 0 0 0 0 108113 2 0 0 0 0 96113 1 0 0 0 0 92114 1 0 0 0 0 70114 1 0 0 0 0 M END 3D MOL for NP0154066 (5,7-bis(acetyloxy)-4-[5,7-bis(acetyloxy)-3-[3,4,5-tris(acetyloxy)benzoyloxy]-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-8-yl]-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-tris(acetyloxy)benzoate)RDKit 3D 180187 0 0 0 0 0 0 0 0999 V2000 -7.5192 -6.1531 2.8685 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5665 -5.0959 2.4711 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9519 -4.2504 1.6123 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2781 -4.9574 2.9660 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3862 -3.9701 2.5971 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4261 -4.2351 1.6572 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -3.2519 1.2617 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5597 -3.5803 0.3006 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6001 -4.5390 0.5893 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4465 -4.9576 -0.3684 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6016 -5.0912 1.7112 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5429 -2.0079 1.8121 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5195 -1.7290 2.7674 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4025 -2.6940 3.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4952 -0.4154 3.2781 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3470 0.6930 2.4386 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1112 1.9343 3.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9692 2.1852 3.9364 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8007 3.3986 4.5959 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6632 3.6236 5.3317 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4804 3.3245 6.6619 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8305 3.6549 7.2726 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4139 2.7941 7.2891 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7406 4.4023 4.5425 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5741 5.6100 5.1967 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9659 6.7197 4.6311 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8002 8.0051 5.3487 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5406 6.6251 3.4612 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8771 4.1495 3.7943 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8394 5.1475 3.7307 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8570 5.2775 4.6573 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8818 6.3529 4.5817 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9320 4.4676 5.5985 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0579 2.9549 3.1343 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2065 0.4391 1.4233 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7609 0.7378 0.1249 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 1.9469 -0.5262 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7400 2.7375 0.0959 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0790 2.2625 -1.8148 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7496 1.3413 -2.5662 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3726 1.6751 -3.7329 C 0 0 0 0 0 0 0 0 0 0 0 0 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2.6847 -6.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3823 3.0665 -7.7145 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2943 3.0699 -5.4423 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3549 0.3677 -3.9725 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0063 -0.7011 -4.7745 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8229 -1.7686 -5.0966 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3458 -2.8588 -5.9743 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9936 -1.7929 -4.6216 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4210 0.1356 -2.5972 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1515 0.2595 0.1453 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3662 -1.0857 -0.2282 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6525 -1.5148 -0.6277 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -0.6543 -0.6082 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8969 -2.8823 -1.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9264 -3.8331 -1.2565 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2235 -5.1270 -1.5813 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1668 -6.0111 -1.8044 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5647 -6.1150 -3.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4494 -7.0859 -3.2109 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9979 -5.3943 -3.9630 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5395 -5.5379 -1.6885 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7959 -6.8528 -2.0198 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7806 -7.8853 -1.0998 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0808 -9.2648 -1.6113 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5231 -7.6478 0.1029 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5335 -4.6069 -1.4589 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8582 -5.0214 -1.5598 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4880 -5.5567 -0.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8835 -6.0346 -0.4266 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8205 -5.6458 0.6252 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2275 -3.3182 -1.1382 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2028 0.2974 1.6814 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5087 -5.7101 3.2108 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1670 -6.8073 3.6766 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7996 -6.8351 2.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3648 -5.2138 1.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3781 -6.0530 -0.6224 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3691 -4.3764 -1.3164 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4341 -4.8126 0.0654 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1652 -2.4658 3.8810 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2580 0.8241 1.8241 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2234 1.4073 3.9924 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0246 3.0734 8.1691 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6467 3.5106 6.5435 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8050 4.7682 7.4737 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7719 8.5160 5.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0505 8.6282 4.8315 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3498 7.7987 6.3676 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3856 6.4035 3.6129 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3501 7.3305 4.7206 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5995 6.2951 5.4174 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9727 2.7857 2.5506 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5003 1.2520 1.6403 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8199 0.2856 -2.2704 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9278 -0.3312 -6.1501 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2239 -0.3533 -4.9082 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9045 -1.5285 -4.7410 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3111 5.0867 -7.7919 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9592 3.4362 -7.8411 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3514 3.7362 -8.5943 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9412 7.7414 -3.8355 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5695 7.7085 -4.9628 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2606 8.2018 -3.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5186 4.3574 -1.7197 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3213 -1.1394 0.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0329 -3.5375 5.6067 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7120 -4.5366 6.2232 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4338 -5.0322 4.7014 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9877 -1.7159 5.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0632 -0.6081 6.3485 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5009 0.8822 5.4667 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5146 0.9266 7.0302 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7957 1.8525 0.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3145 3.2225 -1.5529 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8483 5.9740 -5.7897 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7413 6.4941 -4.3418 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6018 5.6392 -5.7214 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6323 3.4786 -7.8586 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0737 3.9368 -7.9188 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5506 2.2583 -8.4372 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5484 -3.4757 -5.4889 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1783 -3.5562 -6.1813 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9730 -2.4660 -6.9299 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1909 -0.8792 -2.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0669 0.8392 -0.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8922 -3.4763 -1.1562 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4989 -7.6149 -4.1864 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4992 -6.4921 -3.2279 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4236 -7.7580 -2.3591 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1207 -10.0079 -0.7887 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0529 -9.2786 -2.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3114 -9.5945 -2.3285 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3090 -6.2033 -1.4341 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4750 -5.2742 0.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8933 -6.9597 0.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0226 -2.5808 -0.9582 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0864 -0.2972 1.9908 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3245 1.3708 1.9792 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 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 11 2 0 7 12 2 0 12 57 1 0 57 35 1 0 35 36 1 0 36 37 1 0 37 38 2 0 37 39 1 0 39 40 2 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 43 45 2 0 41 46 2 0 46 47 1 0 47 48 1 0 48 49 1 0 48 50 2 0 46 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 53 55 2 0 51 56 2 0 35 16 1 0 16 15 1 0 15 13 1 0 13 14 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 21 23 2 0 19 24 2 0 24 25 1 0 25 26 1 0 26 27 1 0 26 28 2 0 24 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 31 33 2 0 29 34 2 0 57 58 1 0 58 59 2 0 59 60 1 0 60 61 1 0 61 62 1 0 61 63 2 0 59 64 1 0 64 65 2 0 65 66 1 0 66 67 1 0 67 68 1 0 67 69 2 0 65 70 1 0 70 71 2 0 71 72 1 0 72 73 1 0 73 92 1 0 92114 1 0 92 93 1 0 93 94 1 0 94 95 2 0 94 96 1 0 96 97 2 0 97 98 1 0 98 99 1 0 99100 1 0 100101 1 0 100102 2 0 98103 2 0 103104 1 0 104105 1 0 105106 1 0 105107 2 0 103108 1 0 108109 1 0 109110 1 0 110111 1 0 110112 2 0 108113 2 0 73 74 1 0 74 75 2 0 75 76 1 0 76 77 1 0 77 78 1 0 78 79 1 0 78 80 2 0 76 81 2 0 81 82 1 0 82 83 1 0 83 84 1 0 83 85 2 0 81 86 1 0 86 87 1 0 87 88 1 0 88 89 1 0 88 90 2 0 86 91 2 0 14 5 1 0 34 17 1 0 71 58 1 0 113 96 1 0 91 74 1 0 13 12 1 0 114 70 1 0 56 39 1 0 1115 1 0 1116 1 0 1117 1 0 6118 1 0 10119 1 0 10120 1 0 10121 1 0 57147 1 6 35135 1 1 40136 1 0 44137 1 0 44138 1 0 44139 1 0 49140 1 0 49141 1 0 49142 1 0 54143 1 0 54144 1 0 54145 1 0 56146 1 0 16123 1 6 14122 1 0 18124 1 0 22125 1 0 22126 1 0 22127 1 0 27128 1 0 27129 1 0 27130 1 0 32131 1 0 32132 1 0 32133 1 0 34134 1 0 62148 1 0 62149 1 0 62150 1 0 64151 1 0 68152 1 0 68153 1 0 68154 1 0 73155 1 1 92167 1 6 114179 1 0 114180 1 0 97168 1 0 101169 1 0 101170 1 0 101171 1 0 106172 1 0 106173 1 0 106174 1 0 111175 1 0 111176 1 0 111177 1 0 113178 1 0 75156 1 0 79157 1 0 79158 1 0 79159 1 0 84160 1 0 84161 1 0 84162 1 0 89163 1 0 89164 1 0 89165 1 0 91166 1 0 M END 3D SDF for NP0154066 (5,7-bis(acetyloxy)-4-[5,7-bis(acetyloxy)-3-[3,4,5-tris(acetyloxy)benzoyloxy]-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-8-yl]-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-tris(acetyloxy)benzoate)Mrv1652309022212492D 114121 0 0 0 0 999 V2000 -1.4012 4.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2081 4.0216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7602 4.6347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4631 3.2370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9110 2.6239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1660 1.8393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6139 1.2262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8689 0.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6759 0.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9308 -0.5146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2279 0.8831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8070 1.3977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5520 2.1823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1041 2.7954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2549 2.3539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8070 1.7408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6139 1.9123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8689 2.6969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6759 2.8684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9308 3.6531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3788 4.2662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5718 4.0946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6337 5.0508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2279 2.2554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9222 2.4571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5265 1.5884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3802 2.0403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5515 0.7277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9729 1.4707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5250 0.8576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3621 1.1419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9824 0.5979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5231 1.9510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8279 1.3898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5520 0.9561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1041 0.3431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9110 0.5146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1660 1.2992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 -0.0985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2700 0.0730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8221 -0.5401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6290 -0.3686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2415 -0.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9881 -0.8101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9865 -1.5409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5671 -1.3247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0834 -1.9682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8988 -1.8429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2116 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4150 -2.4864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6475 -1.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3252 -2.2255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5063 -2.3261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1841 -3.0856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0098 -1.6673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2081 -0.8831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2549 0.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 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 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 7 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 5 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 19 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 24 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 29 34 2 0 0 0 0 17 34 1 0 0 0 0 16 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 2 0 0 0 0 41 46 2 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 48 50 2 0 0 0 0 46 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 53 55 2 0 0 0 0 51 56 2 0 0 0 0 39 56 1 0 0 0 0 35 57 1 0 0 0 0 12 57 1 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 60 61 1 0 0 0 0 61 62 1 0 0 0 0 61 63 2 0 0 0 0 59 64 1 0 0 0 0 64 65 2 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 67 69 2 0 0 0 0 65 70 1 0 0 0 0 70 71 2 0 0 0 0 58 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 2 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 78 80 2 0 0 0 0 76 81 2 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 83 85 2 0 0 0 0 81 86 1 0 0 0 0 86 87 1 0 0 0 0 87 88 1 0 0 0 0 88 89 1 0 0 0 0 88 90 2 0 0 0 0 86 91 2 0 0 0 0 74 91 1 0 0 0 0 73 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 94 95 2 0 0 0 0 94 96 1 0 0 0 0 96 97 2 0 0 0 0 97 98 1 0 0 0 0 98 99 1 0 0 0 0 99100 1 0 0 0 0 100101 1 0 0 0 0 100102 2 0 0 0 0 98103 2 0 0 0 0 103104 1 0 0 0 0 104105 1 0 0 0 0 105106 1 0 0 0 0 105107 2 0 0 0 0 103108 1 0 0 0 0 108109 1 0 0 0 0 109110 1 0 0 0 0 110111 1 0 0 0 0 110112 2 0 0 0 0 108113 2 0 0 0 0 96113 1 0 0 0 0 92114 1 0 0 0 0 70114 1 0 0 0 0 M END > <DATABASE_ID> NP0154066 > <DATABASE_NAME> NP-MRD > <SMILES> CC(=O)OC1=CC(OC(C)=O)=C2C(C(OC(=O)C3=CC(OC(C)=O)=C(OC(C)=O)C(OC(C)=O)=C3)C(OC2=C1)C1=CC(OC(C)=O)=C(OC(C)=O)C(OC(C)=O)=C1)C1=C(OC(C)=O)C=C(OC(C)=O)C2=C1OC(C(C2)OC(=O)C1=CC(OC(C)=O)=C(OC(C)=O)C(OC(C)=O)=C1)C1=CC(OC(C)=O)=C(OC(C)=O)C(OC(C)=O)=C1 > <INCHI_IDENTIFIER> InChI=1S/C76H66O38/c1-29(77)95-49-25-52(97-31(3)79)64-53(26-49)111-68(46-19-57(101-35(7)83)71(108-42(14)90)58(20-46)102-36(8)84)74(114-76(94)48-23-61(105-39(11)87)73(110-44(16)92)62(24-48)106-40(12)88)66(64)65-54(98-32(4)80)28-51(96-30(2)78)50-27-63(112-75(93)47-21-59(103-37(9)85)72(109-43(15)91)60(22-47)104-38(10)86)67(113-69(50)65)45-17-55(99-33(5)81)70(107-41(13)89)56(18-45)100-34(6)82/h17-26,28,63,66-68,74H,27H2,1-16H3 > <INCHI_KEY> MNUFDPQNIFVXAU-UHFFFAOYSA-N > <FORMULA> C76H66O38 > <MOLECULAR_WEIGHT> 1587.326 > <EXACT_MASS> 1586.323207685 > <JCHEM_ACCEPTOR_COUNT> 20 > <JCHEM_ATOM_COUNT> 180 > <JCHEM_AVERAGE_POLARIZABILITY> 152.6683846889241 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 0 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 5,7-bis(acetyloxy)-4-[5,7-bis(acetyloxy)-3-[3,4,5-tris(acetyloxy)benzoyloxy]-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2H-1-benzopyran-8-yl]-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-tris(acetyloxy)benzoate > <ALOGPS_LOGP> 4.57 > <JCHEM_LOGP> 4.251042873666666 > <ALOGPS_LOGS> -6.00 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 8 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_BASIC> -4.6233820640062975 > <JCHEM_POLAR_SURFACE_AREA> 491.86000000000007 > <JCHEM_REFRACTIVITY> 368.4231999999999 > <JCHEM_ROTATABLE_BOND_COUNT> 41 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.58e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> 5,7-bis(acetyloxy)-4-[5,7-bis(acetyloxy)-3-[3,4,5-tris(acetyloxy)benzoyloxy]-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2H-1-benzopyran-8-yl]-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-tris(acetyloxy)benzoate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0154066 (5,7-bis(acetyloxy)-4-[5,7-bis(acetyloxy)-3-[3,4,5-tris(acetyloxy)benzoyloxy]-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-8-yl]-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-tris(acetyloxy)benzoate)PDB for NP0154066 (5,7-bis(acetyloxy)-4-[5,7-bis(acetyloxy)-3-[3,4,5-tris(acetyloxy)benzoyloxy]-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-8-yl]-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-tris(acetyloxy)benzoate)HEADER PROTEIN 02-SEP-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 02-SEP-22 0 HETATM 1 C UNK 0 -2.615 7.827 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -4.122 7.507 0.000 0.00 0.00 C+0 HETATM 3 O UNK 0 -5.152 8.651 0.000 0.00 0.00 O+0 HETATM 4 O UNK 0 -4.598 6.042 0.000 0.00 0.00 O+0 HETATM 5 C UNK 0 -3.567 4.898 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -4.043 3.433 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -3.013 2.289 0.000 0.00 0.00 C+0 HETATM 8 O UNK 0 -3.489 0.824 0.000 0.00 0.00 O+0 HETATM 9 C UNK 0 -4.995 0.504 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -5.471 -0.961 0.000 0.00 0.00 C+0 HETATM 11 O UNK 0 -6.025 1.649 0.000 0.00 0.00 O+0 HETATM 12 C UNK 0 -1.506 2.609 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -1.030 4.074 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -2.061 5.218 0.000 0.00 0.00 C+0 HETATM 15 O UNK 0 0.476 4.394 0.000 0.00 0.00 O+0 HETATM 16 C UNK 0 1.506 3.249 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 3.013 3.570 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 3.489 5.034 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 4.995 5.354 0.000 0.00 0.00 C+0 HETATM 20 O UNK 0 5.471 6.819 0.000 0.00 0.00 O+0 HETATM 21 C UNK 0 4.440 7.964 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 2.934 7.643 0.000 0.00 0.00 C+0 HETATM 23 O UNK 0 4.916 9.428 0.000 0.00 0.00 O+0 HETATM 24 C UNK 0 6.025 4.210 0.000 0.00 0.00 C+0 HETATM 25 O UNK 0 7.321 4.587 0.000 0.00 0.00 O+0 HETATM 26 C UNK 0 8.449 2.965 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 10.043 3.809 0.000 0.00 0.00 C+0 HETATM 28 O UNK 0 8.496 1.358 0.000 0.00 0.00 O+0 HETATM 29 C UNK 0 5.550 2.745 0.000 0.00 0.00 C+0 HETATM 30 O UNK 0 6.580 1.601 0.000 0.00 0.00 O+0 HETATM 31 C UNK 0 8.143 2.131 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 9.301 1.116 0.000 0.00 0.00 C+0 HETATM 33 O UNK 0 8.443 3.642 0.000 0.00 0.00 O+0 HETATM 34 C UNK 0 3.412 2.594 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 1.030 1.785 0.000 0.00 0.00 C+0 HETATM 36 O UNK 0 2.061 0.640 0.000 0.00 0.00 O+0 HETATM 37 C UNK 0 3.567 0.961 0.000 0.00 0.00 C+0 HETATM 38 O UNK 0 4.043 2.425 0.000 0.00 0.00 O+0 HETATM 39 C UNK 0 4.598 -0.184 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 6.104 0.136 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 7.135 -1.008 0.000 0.00 0.00 C+0 HETATM 42 O UNK 0 8.641 -0.688 0.000 0.00 0.00 O+0 HETATM 43 C UNK 0 9.784 -1.412 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 11.178 -1.512 0.000 0.00 0.00 C+0 HETATM 45 O UNK 0 9.308 -2.876 0.000 0.00 0.00 O+0 HETATM 46 C UNK 0 6.659 -2.473 0.000 0.00 0.00 C+0 HETATM 47 O UNK 0 7.622 -3.674 0.000 0.00 0.00 O+0 HETATM 48 C UNK 0 9.144 -3.440 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 9.895 -1.934 0.000 0.00 0.00 C+0 HETATM 50 O UNK 0 10.108 -4.641 0.000 0.00 0.00 O+0 HETATM 51 C UNK 0 4.942 -2.737 0.000 0.00 0.00 C+0 HETATM 52 O UNK 0 4.340 -4.154 0.000 0.00 0.00 O+0 HETATM 53 C UNK 0 2.812 -4.342 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 2.210 -5.760 0.000 0.00 0.00 C+0 HETATM 55 O UNK 0 1.885 -3.112 0.000 0.00 0.00 O+0 HETATM 56 C UNK 0 4.122 -1.649 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 -0.476 1.465 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 0.000 -0.000 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 -1.334 -0.770 0.000 0.00 0.00 C+0 HETATM 60 O UNK 0 -2.667 -0.000 0.000 0.00 0.00 O+0 HETATM 61 C UNK 0 -4.001 -0.770 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 -4.001 -2.310 0.000 0.00 0.00 C+0 HETATM 63 O UNK 0 -5.335 0.000 0.000 0.00 0.00 O+0 HETATM 64 C UNK 0 -1.334 -2.310 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 0.000 -3.080 0.000 0.00 0.00 C+0 HETATM 66 O UNK 0 0.000 -4.620 0.000 0.00 0.00 O+0 HETATM 67 C UNK 0 -1.334 -5.390 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 -1.334 -6.930 0.000 0.00 0.00 C+0 HETATM 69 O UNK 0 -2.667 -4.620 0.000 0.00 0.00 O+0 HETATM 70 C UNK 0 1.334 -2.310 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 1.334 -0.770 0.000 0.00 0.00 C+0 HETATM 72 O UNK 0 2.667 -0.000 0.000 0.00 0.00 O+0 HETATM 73 C UNK 0 4.001 -0.770 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 5.335 -0.000 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 5.335 1.540 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 6.668 2.310 0.000 0.00 0.00 C+0 HETATM 77 O UNK 0 6.668 3.850 0.000 0.00 0.00 O+0 HETATM 78 C UNK 0 8.002 4.620 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 9.336 3.850 0.000 0.00 0.00 C+0 HETATM 80 O UNK 0 8.002 6.160 0.000 0.00 0.00 O+0 HETATM 81 C UNK 0 8.002 1.540 0.000 0.00 0.00 C+0 HETATM 82 O UNK 0 9.336 2.310 0.000 0.00 0.00 O+0 HETATM 83 C UNK 0 10.669 1.540 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 12.003 2.310 0.000 0.00 0.00 C+0 HETATM 85 O UNK 0 10.669 -0.000 0.000 0.00 0.00 O+0 HETATM 86 C UNK 0 8.002 -0.000 0.000 0.00 0.00 C+0 HETATM 87 O UNK 0 9.336 -0.770 0.000 0.00 0.00 O+0 HETATM 88 C UNK 0 9.336 -2.310 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 10.669 -3.080 0.000 0.00 0.00 C+0 HETATM 90 O UNK 0 8.002 -3.080 0.000 0.00 0.00 O+0 HETATM 91 C UNK 0 6.668 -0.770 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 4.001 -2.310 0.000 0.00 0.00 C+0 HETATM 93 O UNK 0 5.335 -3.080 0.000 0.00 0.00 O+0 HETATM 94 C UNK 0 5.335 -4.620 0.000 0.00 0.00 C+0 HETATM 95 O UNK 0 4.001 -5.390 0.000 0.00 0.00 O+0 HETATM 96 C UNK 0 6.668 -5.390 0.000 0.00 0.00 C+0 HETATM 97 C UNK 0 8.002 -4.620 0.000 0.00 0.00 C+0 HETATM 98 C UNK 0 9.336 -5.390 0.000 0.00 0.00 C+0 HETATM 99 O UNK 0 10.669 -4.620 0.000 0.00 0.00 O+0 HETATM 100 C UNK 0 12.003 -5.390 0.000 0.00 0.00 C+0 HETATM 101 C UNK 0 13.337 -4.620 0.000 0.00 0.00 C+0 HETATM 102 O UNK 0 12.003 -6.930 0.000 0.00 0.00 O+0 HETATM 103 C UNK 0 9.336 -6.930 0.000 0.00 0.00 C+0 HETATM 104 O UNK 0 10.669 -7.700 0.000 0.00 0.00 O+0 HETATM 105 C UNK 0 10.669 -9.240 0.000 0.00 0.00 C+0 HETATM 106 C UNK 0 12.003 -10.010 0.000 0.00 0.00 C+0 HETATM 107 O UNK 0 9.336 -10.010 0.000 0.00 0.00 O+0 HETATM 108 C UNK 0 8.002 -7.700 0.000 0.00 0.00 C+0 HETATM 109 O UNK 0 8.002 -9.240 0.000 0.00 0.00 O+0 HETATM 110 C UNK 0 6.668 -10.010 0.000 0.00 0.00 C+0 HETATM 111 C UNK 0 6.668 -11.550 0.000 0.00 0.00 C+0 HETATM 112 O UNK 0 5.335 -9.240 0.000 0.00 0.00 O+0 HETATM 113 C UNK 0 6.668 -6.930 0.000 0.00 0.00 C+0 HETATM 114 C UNK 0 2.667 -3.080 0.000 0.00 0.00 C+0 CONECT 1 2 CONECT 2 1 3 4 CONECT 3 2 CONECT 4 2 5 CONECT 5 4 6 14 CONECT 6 5 7 CONECT 7 6 8 12 CONECT 8 7 9 CONECT 9 8 10 11 CONECT 10 9 CONECT 11 9 CONECT 12 7 13 57 CONECT 13 12 14 15 CONECT 14 13 5 CONECT 15 13 16 CONECT 16 15 17 35 CONECT 17 16 18 34 CONECT 18 17 19 CONECT 19 18 20 24 CONECT 20 19 21 CONECT 21 20 22 23 CONECT 22 21 CONECT 23 21 CONECT 24 19 25 29 CONECT 25 24 26 CONECT 26 25 27 28 CONECT 27 26 CONECT 28 26 CONECT 29 24 30 34 CONECT 30 29 31 CONECT 31 30 32 33 CONECT 32 31 CONECT 33 31 CONECT 34 29 17 CONECT 35 16 36 57 CONECT 36 35 37 CONECT 37 36 38 39 CONECT 38 37 CONECT 39 37 40 56 CONECT 40 39 41 CONECT 41 40 42 46 CONECT 42 41 43 CONECT 43 42 44 45 CONECT 44 43 CONECT 45 43 CONECT 46 41 47 51 CONECT 47 46 48 CONECT 48 47 49 50 CONECT 49 48 CONECT 50 48 CONECT 51 46 52 56 CONECT 52 51 53 CONECT 53 52 54 55 CONECT 54 53 CONECT 55 53 CONECT 56 51 39 CONECT 57 35 12 58 CONECT 58 57 59 71 CONECT 59 58 60 64 CONECT 60 59 61 CONECT 61 60 62 63 CONECT 62 61 CONECT 63 61 CONECT 64 59 65 CONECT 65 64 66 70 CONECT 66 65 67 CONECT 67 66 68 69 CONECT 68 67 CONECT 69 67 CONECT 70 65 71 114 CONECT 71 70 58 72 CONECT 72 71 73 CONECT 73 72 74 92 CONECT 74 73 75 91 CONECT 75 74 76 CONECT 76 75 77 81 CONECT 77 76 78 CONECT 78 77 79 80 CONECT 79 78 CONECT 80 78 CONECT 81 76 82 86 CONECT 82 81 83 CONECT 83 82 84 85 CONECT 84 83 CONECT 85 83 CONECT 86 81 87 91 CONECT 87 86 88 CONECT 88 87 89 90 CONECT 89 88 CONECT 90 88 CONECT 91 86 74 CONECT 92 73 93 114 CONECT 93 92 94 CONECT 94 93 95 96 CONECT 95 94 CONECT 96 94 97 113 CONECT 97 96 98 CONECT 98 97 99 103 CONECT 99 98 100 CONECT 100 99 101 102 CONECT 101 100 CONECT 102 100 CONECT 103 98 104 108 CONECT 104 103 105 CONECT 105 104 106 107 CONECT 106 105 CONECT 107 105 CONECT 108 103 109 113 CONECT 109 108 110 CONECT 110 109 111 112 CONECT 111 110 CONECT 112 110 CONECT 113 108 96 CONECT 114 92 70 MASTER 0 0 0 0 0 0 0 0 114 0 242 0 END 3D PDB for NP0154066 (5,7-bis(acetyloxy)-4-[5,7-bis(acetyloxy)-3-[3,4,5-tris(acetyloxy)benzoyloxy]-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-8-yl]-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-tris(acetyloxy)benzoate)SMILES for NP0154066 (5,7-bis(acetyloxy)-4-[5,7-bis(acetyloxy)-3-[3,4,5-tris(acetyloxy)benzoyloxy]-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-8-yl]-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-tris(acetyloxy)benzoate)CC(=O)OC1=CC(OC(C)=O)=C2C(C(OC(=O)C3=CC(OC(C)=O)=C(OC(C)=O)C(OC(C)=O)=C3)C(OC2=C1)C1=CC(OC(C)=O)=C(OC(C)=O)C(OC(C)=O)=C1)C1=C(OC(C)=O)C=C(OC(C)=O)C2=C1OC(C(C2)OC(=O)C1=CC(OC(C)=O)=C(OC(C)=O)C(OC(C)=O)=C1)C1=CC(OC(C)=O)=C(OC(C)=O)C(OC(C)=O)=C1 INCHI for NP0154066 (5,7-bis(acetyloxy)-4-[5,7-bis(acetyloxy)-3-[3,4,5-tris(acetyloxy)benzoyloxy]-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-8-yl]-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-tris(acetyloxy)benzoate)InChI=1S/C76H66O38/c1-29(77)95-49-25-52(97-31(3)79)64-53(26-49)111-68(46-19-57(101-35(7)83)71(108-42(14)90)58(20-46)102-36(8)84)74(114-76(94)48-23-61(105-39(11)87)73(110-44(16)92)62(24-48)106-40(12)88)66(64)65-54(98-32(4)80)28-51(96-30(2)78)50-27-63(112-75(93)47-21-59(103-37(9)85)72(109-43(15)91)60(22-47)104-38(10)86)67(113-69(50)65)45-17-55(99-33(5)81)70(107-41(13)89)56(18-45)100-34(6)82/h17-26,28,63,66-68,74H,27H2,1-16H3 Structure for NP0154066 (5,7-bis(acetyloxy)-4-[5,7-bis(acetyloxy)-3-[3,4,5-tris(acetyloxy)benzoyloxy]-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-8-yl]-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-tris(acetyloxy)benzoate)3D Structure for NP0154066 (5,7-bis(acetyloxy)-4-[5,7-bis(acetyloxy)-3-[3,4,5-tris(acetyloxy)benzoyloxy]-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-8-yl]-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-tris(acetyloxy)benzoate) | |||||||||||||||
Synonyms |
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Chemical Formula | C76H66O38 | |||||||||||||||
Average Mass | 1587.3260 Da | |||||||||||||||
Monoisotopic Mass | 1586.32321 Da | |||||||||||||||
IUPAC Name | Not Available | |||||||||||||||
Traditional Name | Not Available | |||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||
SMILES | CC(=O)OC1=CC(OC(C)=O)=C2C(C(OC(=O)C3=CC(OC(C)=O)=C(OC(C)=O)C(OC(C)=O)=C3)C(OC2=C1)C1=CC(OC(C)=O)=C(OC(C)=O)C(OC(C)=O)=C1)C1=C(OC(C)=O)C=C(OC(C)=O)C2=C1OC(C(C2)OC(=O)C1=CC(OC(C)=O)=C(OC(C)=O)C(OC(C)=O)=C1)C1=CC(OC(C)=O)=C(OC(C)=O)C(OC(C)=O)=C1 | |||||||||||||||
InChI Identifier | InChI=1S/C76H66O38/c1-29(77)95-49-25-52(97-31(3)79)64-53(26-49)111-68(46-19-57(101-35(7)83)71(108-42(14)90)58(20-46)102-36(8)84)74(114-76(94)48-23-61(105-39(11)87)73(110-44(16)92)62(24-48)106-40(12)88)66(64)65-54(98-32(4)80)28-51(96-30(2)78)50-27-63(112-75(93)47-21-59(103-37(9)85)72(109-43(15)91)60(22-47)104-38(10)86)67(113-69(50)65)45-17-55(99-33(5)81)70(107-41(13)89)56(18-45)100-34(6)82/h17-26,28,63,66-68,74H,27H2,1-16H3 | |||||||||||||||
InChI Key | MNUFDPQNIFVXAU-UHFFFAOYSA-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 biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''. | |||||||||||||||
Kingdom | Organic compounds | |||||||||||||||
Super Class | Phenylpropanoids and polyketides | |||||||||||||||
Class | Flavonoids | |||||||||||||||
Sub Class | Biflavonoids and polyflavonoids | |||||||||||||||
Direct Parent | Biflavonoids and polyflavonoids | |||||||||||||||
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 | 162999613 | |||||||||||||||
PDB ID | Not Available | |||||||||||||||
ChEBI ID | Not Available | |||||||||||||||
Good Scents ID | Not Available | |||||||||||||||
References | ||||||||||||||||
General References |
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