Showing NP-Card for 3-[2-(4-{[5-(3,5-dihydroxyphenoxy)-[1,1'-biphenyl]-2',4,4',6,6'-pentyl]oxy}-3,5-dihydroxyphenoxy)-5-hydroxy-3-{[6-(2,4,6-trihydroxyphenoxy)-[1,1'-biphenyl]-2,2',4,4',6'-pentyl]oxy}phenoxy]-[1,1'-biphenyl]-2,2',4,4',6,6'-hexol (NP0164052)
Record Information | ||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Version | 1.0 | |||||||||||||||
Created at | 2022-09-02 22:51:45 UTC | |||||||||||||||
Updated at | 2022-09-02 22:51:45 UTC | |||||||||||||||
NP-MRD ID | NP0164052 | |||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||
Natural Product Identification | ||||||||||||||||
Common Name | 3-[2-(4-{[5-(3,5-dihydroxyphenoxy)-[1,1'-biphenyl]-2',4,4',6,6'-pentyl]oxy}-3,5-dihydroxyphenoxy)-5-hydroxy-3-{[6-(2,4,6-trihydroxyphenoxy)-[1,1'-biphenyl]-2,2',4,4',6'-pentyl]oxy}phenoxy]-[1,1'-biphenyl]-2,2',4,4',6,6'-hexol | |||||||||||||||
Description | 3-[2-(4-{[5-(3,5-Dihydroxyphenoxy)-[1,1'-biphenyl]-2',4,4',6,6'-pentyl]oxy}-3,5-dihydroxyphenoxy)-5-hydroxy-3-{[6-(2,4,6-trihydroxyphenoxy)-[1,1'-biphenyl]-2,2',4,4',6'-pentyl]oxy}phenoxy]-[1,1'-biphenyl]-2,2',4,4',6,6'-hexol belongs to the class of organic compounds known as tannins. These are naturally occurring polyphenols which be categorized into four main classes: Hydrolyzable tannin (based on ellagic acid or gallic acid), condensed tannins (made of oligomeric or polymeric proanthocyanidins), complex tannins (made of a catechin bound to a gallotannin or elagitannin), and phlorotannins (oligomers of phloroglucinol). 3-[2-(4-{[5-(3,5-dihydroxyphenoxy)-[1,1'-biphenyl]-2',4,4',6,6'-pentyl]oxy}-3,5-dihydroxyphenoxy)-5-hydroxy-3-{[6-(2,4,6-trihydroxyphenoxy)-[1,1'-biphenyl]-2,2',4,4',6'-pentyl]oxy}phenoxy]-[1,1'-biphenyl]-2,2',4,4',6,6'-hexol is found in Cystophora retroflexa. Based on a literature review very few articles have been published on 3-[2-(4-{[5-(3,5-dihydroxyphenoxy)-[1,1'-biphenyl]-2',4,4',6,6'-pentyl]oxy}-3,5-dihydroxyphenoxy)-5-hydroxy-3-{[6-(2,4,6-trihydroxyphenoxy)-[1,1'-biphenyl]-2,2',4,4',6'-pentyl]oxy}phenoxy]-[1,1'-biphenyl]-2,2',4,4',6,6'-hexol. | |||||||||||||||
Structure | MOL for NP0164052 (3-[2-(4-{[5-(3,5-dihydroxyphenoxy)-[1,1'-biphenyl]-2',4,4',6,6'-pentyl]oxy}-3,5-dihydroxyphenoxy)-5-hydroxy-3-{[6-(2,4,6-trihydroxyphenoxy)-[1,1'-biphenyl]-2,2',4,4',6'-pentyl]oxy}phenoxy]-[1,1'-biphenyl]-2,2',4,4',6,6'-hexol)Mrv1652309032200512D 90 99 0 0 0 0 999 V2000 2.1434 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -11.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -12.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -12.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -12.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -9.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -9.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -13.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -11.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -12.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -12.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -13.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -14.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -16.0875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -14.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -13.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -9.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -9.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -12.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6085 -9.8138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -9.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -9.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 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 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 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 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 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 35 37 1 0 0 0 0 37 38 2 0 0 0 0 31 38 1 0 0 0 0 38 39 1 0 0 0 0 30 40 2 0 0 0 0 24 40 1 0 0 0 0 40 41 1 0 0 0 0 22 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 45 46 2 0 0 0 0 21 46 1 0 0 0 0 46 47 1 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 49 51 1 0 0 0 0 51 52 2 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 2 0 0 0 0 55 56 1 0 0 0 0 55 57 1 0 0 0 0 57 58 2 0 0 0 0 58 59 1 0 0 0 0 58 60 1 0 0 0 0 60 61 2 0 0 0 0 54 61 1 0 0 0 0 61 62 1 0 0 0 0 52 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 2 0 0 0 0 65 66 1 0 0 0 0 65 67 1 0 0 0 0 67 68 2 0 0 0 0 68 69 1 0 0 0 0 68 70 1 0 0 0 0 70 71 2 0 0 0 0 64 71 1 0 0 0 0 71 72 1 0 0 0 0 63 73 2 0 0 0 0 48 73 1 0 0 0 0 73 74 1 0 0 0 0 19 75 1 0 0 0 0 75 76 2 0 0 0 0 15 76 1 0 0 0 0 76 77 1 0 0 0 0 13 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 2 0 0 0 0 80 81 1 0 0 0 0 80 82 1 0 0 0 0 82 83 2 0 0 0 0 83 84 1 0 0 0 0 83 85 1 0 0 0 0 85 86 2 0 0 0 0 79 86 1 0 0 0 0 86 87 1 0 0 0 0 78 88 2 0 0 0 0 9 88 1 0 0 0 0 88 89 1 0 0 0 0 7 90 2 0 0 0 0 2 90 1 0 0 0 0 M END 3D MOL for NP0164052 (3-[2-(4-{[5-(3,5-dihydroxyphenoxy)-[1,1'-biphenyl]-2',4,4',6,6'-pentyl]oxy}-3,5-dihydroxyphenoxy)-5-hydroxy-3-{[6-(2,4,6-trihydroxyphenoxy)-[1,1'-biphenyl]-2,2',4,4',6'-pentyl]oxy}phenoxy]-[1,1'-biphenyl]-2,2',4,4',6,6'-hexol)RDKit 3D 132141 0 0 0 0 0 0 0 0999 V2000 6.6219 -5.7269 0.8804 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3158 -4.7898 1.5892 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5373 -5.0141 2.2273 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1513 -4.0310 2.9038 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3916 -4.3012 3.5338 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6862 -2.7250 3.0553 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4434 -2.4891 2.4038 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8852 -1.2046 2.4909 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2423 -0.8067 1.2945 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9029 -0.9663 1.0735 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0828 -1.5267 2.0240 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3425 -0.5654 -0.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1590 0.0018 -1.0922 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5593 0.4324 -2.3195 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1208 0.4749 -2.2434 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6513 1.6281 -1.5614 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4475 2.5242 -1.0816 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2652 1.7221 -1.4435 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3915 0.8280 -1.9228 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0261 1.0659 -1.7150 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3333 1.3203 -0.3469 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2847 2.5903 0.1237 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0302 3.7193 -0.6597 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8979 4.9786 -0.0808 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3373 5.5793 -0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 5.0157 -0.5441 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4733 6.8353 0.5997 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6129 7.4744 1.1315 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4382 8.7206 1.7523 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8508 6.8800 1.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9915 7.5929 1.5974 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8280 8.3704 0.8187 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6489 8.4838 -0.5351 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8874 9.0632 1.3908 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0838 8.9566 2.7398 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1405 9.6424 3.2962 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2772 8.1903 3.5614 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2304 7.5100 2.9725 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4228 6.7335 3.7860 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9814 5.6298 0.4459 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2476 5.0781 0.3950 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5321 2.7242 1.5062 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8115 1.6299 2.2813 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0436 1.8325 3.6294 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8626 0.3655 1.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6283 0.1927 0.4041 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7027 -1.0691 -0.1925 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9946 -1.5803 -0.4097 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0411 -0.8877 -0.9523 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9687 0.3905 -1.3626 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2852 -1.5088 -1.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5583 -2.8253 -0.7549 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7263 -3.3442 -0.9115 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7309 -4.0683 -1.2847 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4587 -4.8220 -0.3357 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1195 -4.7746 1.0054 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5131 -5.5987 -0.7615 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8533 -5.6255 -2.0926 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9405 -6.4367 -2.4296 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1671 -4.9054 -3.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0987 -4.1181 -2.6482 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3919 -3.3915 -3.5327 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4594 -3.5142 -0.2057 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5695 -4.9095 0.1564 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4214 -5.8922 -0.8312 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2264 -5.5179 -2.1458 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4638 -7.2324 -0.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6614 -7.6159 0.8227 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7080 -8.9433 1.1555 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8083 -6.6490 1.7878 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7614 -5.2823 1.4573 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9040 -4.3806 2.4848 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2605 -2.8953 -0.0567 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1803 -3.6186 0.5002 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8776 -0.2773 -2.5827 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2878 -0.4079 -2.7189 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7429 -1.5553 -3.4044 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4943 0.1810 -0.9277 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4334 0.7016 -1.9199 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3794 1.9807 -2.3883 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3207 2.7913 -2.0819 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3789 2.5447 -3.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4647 1.7753 -3.5416 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4899 2.2640 -4.3391 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5280 0.4861 -3.0736 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5334 -0.0807 -2.2644 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7573 -1.3560 -1.8912 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0404 -0.2421 0.3189 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3659 -0.0447 0.4684 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8447 -3.4872 1.7313 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9239 -6.2905 1.3831 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9186 -6.0241 2.1128 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3195 -4.6102 4.4847 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1691 -1.9467 3.5874 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0876 -1.6570 1.8583 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2713 -0.6976 -0.3136 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7034 3.3196 -0.6423 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9435 2.5866 -0.9061 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3817 5.3911 -0.3489 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4831 7.2846 0.6548 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5073 9.1159 1.7711 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9199 8.0331 -1.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5584 9.6692 0.7833 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0827 10.6123 3.6419 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4777 8.1343 4.6148 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7264 6.1881 3.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4706 4.2050 -0.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4768 3.7125 1.9375 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2896 1.8158 4.3046 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0934 -0.4665 2.4008 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6835 1.2132 -1.5557 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1007 -0.9369 -1.5496 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4196 -4.2352 1.4354 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0607 -6.1897 -0.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4690 -6.9677 -1.7857 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4678 -4.9581 -4.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1587 -3.0377 -4.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1393 -6.1274 -2.9207 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3574 -8.0278 -1.2264 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6241 -9.3766 1.1274 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9542 -6.9831 2.7997 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9093 -3.3934 2.4305 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2812 -3.2119 0.6415 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2602 -1.0209 -2.9919 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0999 -2.2151 -3.7507 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2360 3.7422 -2.4199 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2817 3.5589 -3.5517 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2779 1.6533 -4.5761 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4150 -0.0954 -3.3513 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2560 -2.0165 -1.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9338 -0.3618 1.2243 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9064 -3.2849 1.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 90 2 0 90 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 25 27 1 0 27 28 2 0 28 29 1 0 28 30 1 0 30 40 2 0 40 41 1 0 30 31 1 0 31 32 2 0 32 33 1 0 32 34 1 0 34 35 2 0 35 36 1 0 35 37 1 0 37 38 2 0 38 39 1 0 22 42 2 0 42 43 1 0 43 44 1 0 43 45 2 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 2 0 49 50 1 0 49 51 1 0 51 52 2 0 52 53 1 0 53 54 1 0 54 55 2 0 55 56 1 0 55 57 1 0 57 58 2 0 58 59 1 0 58 60 1 0 60 61 2 0 61 62 1 0 52 63 1 0 63 73 2 0 73 74 1 0 63 64 1 0 64 65 2 0 65 66 1 0 65 67 1 0 67 68 2 0 68 69 1 0 68 70 1 0 70 71 2 0 71 72 1 0 19 75 1 0 75 76 2 0 76 77 1 0 13 78 1 0 78 88 2 0 88 89 1 0 78 79 1 0 79 80 2 0 80 81 1 0 80 82 1 0 82 83 2 0 83 84 1 0 83 85 1 0 85 86 2 0 86 87 1 0 7 6 2 0 6 4 1 0 4 5 1 0 4 3 2 0 3 2 1 0 88 9 1 0 86 79 1 0 76 15 1 0 46 21 2 0 73 48 1 0 71 64 1 0 40 24 1 0 38 31 1 0 61 54 1 0 1 91 1 0 90132 1 0 11 95 1 0 12 96 1 0 17 97 1 0 18 98 1 0 26 99 1 0 27100 1 0 29101 1 0 41107 1 0 33102 1 0 34103 1 0 36104 1 0 37105 1 0 39106 1 0 42108 1 0 44109 1 0 45110 1 0 50111 1 0 51112 1 0 56113 1 0 57114 1 0 59115 1 0 60116 1 0 62117 1 0 74123 1 0 66118 1 0 67119 1 0 69120 1 0 70121 1 0 72122 1 0 75124 1 0 77125 1 0 89131 1 0 81126 1 0 82127 1 0 84128 1 0 85129 1 0 87130 1 0 6 94 1 0 5 93 1 0 3 92 1 0 M END 3D SDF for NP0164052 (3-[2-(4-{[5-(3,5-dihydroxyphenoxy)-[1,1'-biphenyl]-2',4,4',6,6'-pentyl]oxy}-3,5-dihydroxyphenoxy)-5-hydroxy-3-{[6-(2,4,6-trihydroxyphenoxy)-[1,1'-biphenyl]-2,2',4,4',6'-pentyl]oxy}phenoxy]-[1,1'-biphenyl]-2,2',4,4',6,6'-hexol)Mrv1652309032200512D 90 99 0 0 0 0 999 V2000 2.1434 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -11.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -12.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -12.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -12.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -9.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -9.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -13.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -11.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -12.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -12.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -13.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -14.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -16.0875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -14.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -13.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -9.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -9.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -12.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6085 -9.8138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -9.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -9.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 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 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 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 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 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 35 37 1 0 0 0 0 37 38 2 0 0 0 0 31 38 1 0 0 0 0 38 39 1 0 0 0 0 30 40 2 0 0 0 0 24 40 1 0 0 0 0 40 41 1 0 0 0 0 22 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 45 46 2 0 0 0 0 21 46 1 0 0 0 0 46 47 1 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 49 51 1 0 0 0 0 51 52 2 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 2 0 0 0 0 55 56 1 0 0 0 0 55 57 1 0 0 0 0 57 58 2 0 0 0 0 58 59 1 0 0 0 0 58 60 1 0 0 0 0 60 61 2 0 0 0 0 54 61 1 0 0 0 0 61 62 1 0 0 0 0 52 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 2 0 0 0 0 65 66 1 0 0 0 0 65 67 1 0 0 0 0 67 68 2 0 0 0 0 68 69 1 0 0 0 0 68 70 1 0 0 0 0 70 71 2 0 0 0 0 64 71 1 0 0 0 0 71 72 1 0 0 0 0 63 73 2 0 0 0 0 48 73 1 0 0 0 0 73 74 1 0 0 0 0 19 75 1 0 0 0 0 75 76 2 0 0 0 0 15 76 1 0 0 0 0 76 77 1 0 0 0 0 13 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 2 0 0 0 0 80 81 1 0 0 0 0 80 82 1 0 0 0 0 82 83 2 0 0 0 0 83 84 1 0 0 0 0 83 85 1 0 0 0 0 85 86 2 0 0 0 0 79 86 1 0 0 0 0 86 87 1 0 0 0 0 78 88 2 0 0 0 0 9 88 1 0 0 0 0 88 89 1 0 0 0 0 7 90 2 0 0 0 0 2 90 1 0 0 0 0 M END > <DATABASE_ID> NP0164052 > <DATABASE_NAME> NP-MRD > <SMILES> OC1=CC(OC2=C(O)C=C(OC3=C(O)C=C(OC4=C(OC5=C(O)C=C(O)C(=C5O)C5=C(O)C=C(O)C=C5O)C=C(O)C=C4OC4=C(O)C=C(OC5=C(O)C=C(O)C=C5O)C(=C4O)C4=C(O)C=C(O)C=C4O)C=C3O)C(=C2O)C2=C(O)C=C(O)C=C2O)=CC(O)=C1 > <INCHI_IDENTIFIER> InChI=1S/C60H42O30/c61-19-1-20(62)3-26(2-19)85-57-40(80)17-42(50(53(57)83)47-30(70)6-22(64)7-31(47)71)88-56-37(77)14-27(15-38(56)78)86-60-44(89-58-39(79)16-34(74)49(52(58)82)46-28(68)4-21(63)5-29(46)69)12-25(67)13-45(60)90-59-41(81)18-43(87-55-35(75)10-24(66)11-36(55)76)51(54(59)84)48-32(72)8-23(65)9-33(48)73/h1-18,61-84H > <INCHI_KEY> MOUDFMLANRYRFJ-UHFFFAOYSA-N > <FORMULA> C60H42O30 > <MOLECULAR_WEIGHT> 1242.966 > <EXACT_MASS> 1242.176089952 > <JCHEM_ACCEPTOR_COUNT> 24 > <JCHEM_ATOM_COUNT> 132 > <JCHEM_AVERAGE_POLARIZABILITY> 112.63468835793306 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 24 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 3-[2-(4-{[5-(3,5-dihydroxyphenoxy)-[1,1'-biphenyl]-2',4,4',6,6'-pentyl]oxy}-3,5-dihydroxyphenoxy)-5-hydroxy-3-{[6-(2,4,6-trihydroxyphenoxy)-[1,1'-biphenyl]-2,2',4,4',6'-pentyl]oxy}phenoxy]-[1,1'-biphenyl]-2,2',4,4',6,6'-hexol > <ALOGPS_LOGP> 4.59 > <JCHEM_LOGP> 8.63107728 > <ALOGPS_LOGS> -3.99 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 10 > <JCHEM_PHYSIOLOGICAL_CHARGE> -6 > <JCHEM_PKA> 5.856141588769731 > <JCHEM_PKA_STRONGEST_ACIDIC> 5.409753804910936 > <JCHEM_PKA_STRONGEST_BASIC> -5.7494044670429885 > <JCHEM_POLAR_SURFACE_AREA> 540.9000000000002 > <JCHEM_REFRACTIVITY> 306.4529999999999 > <JCHEM_ROTATABLE_BOND_COUNT> 12 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.26e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> 3-[2-(4-{[5-(3,5-dihydroxyphenoxy)-[1,1'-biphenyl]-2',4,4',6,6'-pentyl]oxy}-3,5-dihydroxyphenoxy)-5-hydroxy-3-{[6-(2,4,6-trihydroxyphenoxy)-[1,1'-biphenyl]-2,2',4,4',6'-pentyl]oxy}phenoxy]-[1,1'-biphenyl]-2,2',4,4',6,6'-hexol > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0164052 (3-[2-(4-{[5-(3,5-dihydroxyphenoxy)-[1,1'-biphenyl]-2',4,4',6,6'-pentyl]oxy}-3,5-dihydroxyphenoxy)-5-hydroxy-3-{[6-(2,4,6-trihydroxyphenoxy)-[1,1'-biphenyl]-2,2',4,4',6'-pentyl]oxy}phenoxy]-[1,1'-biphenyl]-2,2',4,4',6,6'-hexol)PDB for NP0164052 (3-[2-(4-{[5-(3,5-dihydroxyphenoxy)-[1,1'-biphenyl]-2',4,4',6,6'-pentyl]oxy}-3,5-dihydroxyphenoxy)-5-hydroxy-3-{[6-(2,4,6-trihydroxyphenoxy)-[1,1'-biphenyl]-2,2',4,4',6'-pentyl]oxy}phenoxy]-[1,1'-biphenyl]-2,2',4,4',6,6'-hexol)HEADER PROTEIN 03-SEP-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 03-SEP-22 0 HETATM 1 O UNK 0 4.001 -5.390 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 4.001 -6.930 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 5.335 -7.700 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 5.335 -9.240 0.000 0.00 0.00 C+0 HETATM 5 O UNK 0 6.668 -10.010 0.000 0.00 0.00 O+0 HETATM 6 C UNK 0 4.001 -10.010 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 2.667 -9.240 0.000 0.00 0.00 C+0 HETATM 8 O UNK 0 1.334 -10.010 0.000 0.00 0.00 O+0 HETATM 9 C UNK 0 1.334 -11.550 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 2.667 -12.320 0.000 0.00 0.00 C+0 HETATM 11 O UNK 0 4.001 -11.550 0.000 0.00 0.00 O+0 HETATM 12 C UNK 0 2.667 -13.860 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 1.334 -14.630 0.000 0.00 0.00 C+0 HETATM 14 O UNK 0 1.334 -16.170 0.000 0.00 0.00 O+0 HETATM 15 C UNK 0 2.667 -16.940 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 4.001 -16.170 0.000 0.00 0.00 C+0 HETATM 17 O UNK 0 4.001 -14.630 0.000 0.00 0.00 O+0 HETATM 18 C UNK 0 5.335 -16.940 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 5.335 -18.480 0.000 0.00 0.00 C+0 HETATM 20 O UNK 0 6.668 -19.250 0.000 0.00 0.00 O+0 HETATM 21 C UNK 0 6.668 -20.790 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 5.335 -21.560 0.000 0.00 0.00 C+0 HETATM 23 O UNK 0 4.001 -20.790 0.000 0.00 0.00 O+0 HETATM 24 C UNK 0 2.667 -21.560 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 2.667 -23.100 0.000 0.00 0.00 C+0 HETATM 26 O UNK 0 4.001 -23.870 0.000 0.00 0.00 O+0 HETATM 27 C UNK 0 1.334 -23.870 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 0.000 -23.100 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 -1.334 -23.870 0.000 0.00 0.00 O+0 HETATM 30 C UNK 0 0.000 -21.560 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 -1.334 -20.790 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 -2.667 -21.560 0.000 0.00 0.00 C+0 HETATM 33 O UNK 0 -2.667 -23.100 0.000 0.00 0.00 O+0 HETATM 34 C UNK 0 -4.001 -20.790 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -4.001 -19.250 0.000 0.00 0.00 C+0 HETATM 36 O UNK 0 -5.335 -18.480 0.000 0.00 0.00 O+0 HETATM 37 C UNK 0 -2.667 -18.480 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -1.334 -19.250 0.000 0.00 0.00 C+0 HETATM 39 O UNK 0 -0.000 -18.480 0.000 0.00 0.00 O+0 HETATM 40 C UNK 0 1.334 -20.790 0.000 0.00 0.00 C+0 HETATM 41 O UNK 0 1.334 -19.250 0.000 0.00 0.00 O+0 HETATM 42 C UNK 0 5.335 -23.100 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 6.668 -23.870 0.000 0.00 0.00 C+0 HETATM 44 O UNK 0 6.668 -25.410 0.000 0.00 0.00 O+0 HETATM 45 C UNK 0 8.002 -23.100 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 8.002 -21.560 0.000 0.00 0.00 C+0 HETATM 47 O UNK 0 9.336 -20.790 0.000 0.00 0.00 O+0 HETATM 48 C UNK 0 10.669 -21.560 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 10.669 -23.100 0.000 0.00 0.00 C+0 HETATM 50 O UNK 0 9.336 -23.870 0.000 0.00 0.00 O+0 HETATM 51 C UNK 0 12.003 -23.870 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 13.337 -23.100 0.000 0.00 0.00 C+0 HETATM 53 O UNK 0 14.670 -23.870 0.000 0.00 0.00 O+0 HETATM 54 C UNK 0 14.670 -25.410 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 16.004 -26.180 0.000 0.00 0.00 C+0 HETATM 56 O UNK 0 17.338 -25.410 0.000 0.00 0.00 O+0 HETATM 57 C UNK 0 16.004 -27.720 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 14.670 -28.490 0.000 0.00 0.00 C+0 HETATM 59 O UNK 0 14.670 -30.030 0.000 0.00 0.00 O+0 HETATM 60 C UNK 0 13.337 -27.720 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 13.337 -26.180 0.000 0.00 0.00 C+0 HETATM 62 O UNK 0 12.003 -25.410 0.000 0.00 0.00 O+0 HETATM 63 C UNK 0 13.337 -21.560 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 14.670 -20.790 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 14.670 -19.250 0.000 0.00 0.00 C+0 HETATM 66 O UNK 0 13.337 -18.480 0.000 0.00 0.00 O+0 HETATM 67 C UNK 0 16.004 -18.480 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 17.338 -19.250 0.000 0.00 0.00 C+0 HETATM 69 O UNK 0 18.672 -18.480 0.000 0.00 0.00 O+0 HETATM 70 C UNK 0 17.338 -20.790 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 16.004 -21.560 0.000 0.00 0.00 C+0 HETATM 72 O UNK 0 16.004 -23.100 0.000 0.00 0.00 O+0 HETATM 73 C UNK 0 12.003 -20.790 0.000 0.00 0.00 C+0 HETATM 74 O UNK 0 12.003 -19.250 0.000 0.00 0.00 O+0 HETATM 75 C UNK 0 4.001 -19.250 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 2.667 -18.480 0.000 0.00 0.00 C+0 HETATM 77 O UNK 0 1.136 -18.319 0.000 0.00 0.00 O+0 HETATM 78 C UNK 0 0.000 -13.860 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 -1.334 -14.630 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 -1.334 -16.170 0.000 0.00 0.00 C+0 HETATM 81 O UNK 0 0.000 -16.940 0.000 0.00 0.00 O+0 HETATM 82 C UNK 0 -2.667 -16.940 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 -4.001 -16.170 0.000 0.00 0.00 C+0 HETATM 84 O UNK 0 -5.335 -16.940 0.000 0.00 0.00 O+0 HETATM 85 C UNK 0 -4.001 -14.630 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 -2.667 -13.860 0.000 0.00 0.00 C+0 HETATM 87 O UNK 0 -2.667 -12.320 0.000 0.00 0.00 O+0 HETATM 88 C UNK 0 0.000 -12.320 0.000 0.00 0.00 C+0 HETATM 89 O UNK 0 -1.334 -11.550 0.000 0.00 0.00 O+0 HETATM 90 C UNK 0 2.667 -7.700 0.000 0.00 0.00 C+0 CONECT 1 2 CONECT 2 1 3 90 CONECT 3 2 4 CONECT 4 3 5 6 CONECT 5 4 CONECT 6 4 7 CONECT 7 6 8 90 CONECT 8 7 9 CONECT 9 8 10 88 CONECT 10 9 11 12 CONECT 11 10 CONECT 12 10 13 CONECT 13 12 14 78 CONECT 14 13 15 CONECT 15 14 16 76 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 CONECT 19 18 20 75 CONECT 20 19 21 CONECT 21 20 22 46 CONECT 22 21 23 42 CONECT 23 22 24 CONECT 24 23 25 40 CONECT 25 24 26 27 CONECT 26 25 CONECT 27 25 28 CONECT 28 27 29 30 CONECT 29 28 CONECT 30 28 31 40 CONECT 31 30 32 38 CONECT 32 31 33 34 CONECT 33 32 CONECT 34 32 35 CONECT 35 34 36 37 CONECT 36 35 CONECT 37 35 38 CONECT 38 37 31 39 CONECT 39 38 CONECT 40 30 24 41 CONECT 41 40 CONECT 42 22 43 CONECT 43 42 44 45 CONECT 44 43 CONECT 45 43 46 CONECT 46 45 21 47 CONECT 47 46 48 CONECT 48 47 49 73 CONECT 49 48 50 51 CONECT 50 49 CONECT 51 49 52 CONECT 52 51 53 63 CONECT 53 52 54 CONECT 54 53 55 61 CONECT 55 54 56 57 CONECT 56 55 CONECT 57 55 58 CONECT 58 57 59 60 CONECT 59 58 CONECT 60 58 61 CONECT 61 60 54 62 CONECT 62 61 CONECT 63 52 64 73 CONECT 64 63 65 71 CONECT 65 64 66 67 CONECT 66 65 CONECT 67 65 68 CONECT 68 67 69 70 CONECT 69 68 CONECT 70 68 71 CONECT 71 70 64 72 CONECT 72 71 CONECT 73 63 48 74 CONECT 74 73 CONECT 75 19 76 CONECT 76 75 15 77 CONECT 77 76 CONECT 78 13 79 88 CONECT 79 78 80 86 CONECT 80 79 81 82 CONECT 81 80 CONECT 82 80 83 CONECT 83 82 84 85 CONECT 84 83 CONECT 85 83 86 CONECT 86 85 79 87 CONECT 87 86 CONECT 88 78 9 89 CONECT 89 88 CONECT 90 7 2 MASTER 0 0 0 0 0 0 0 0 90 0 198 0 END 3D PDB for NP0164052 (3-[2-(4-{[5-(3,5-dihydroxyphenoxy)-[1,1'-biphenyl]-2',4,4',6,6'-pentyl]oxy}-3,5-dihydroxyphenoxy)-5-hydroxy-3-{[6-(2,4,6-trihydroxyphenoxy)-[1,1'-biphenyl]-2,2',4,4',6'-pentyl]oxy}phenoxy]-[1,1'-biphenyl]-2,2',4,4',6,6'-hexol)SMILES for NP0164052 (3-[2-(4-{[5-(3,5-dihydroxyphenoxy)-[1,1'-biphenyl]-2',4,4',6,6'-pentyl]oxy}-3,5-dihydroxyphenoxy)-5-hydroxy-3-{[6-(2,4,6-trihydroxyphenoxy)-[1,1'-biphenyl]-2,2',4,4',6'-pentyl]oxy}phenoxy]-[1,1'-biphenyl]-2,2',4,4',6,6'-hexol)OC1=CC(OC2=C(O)C=C(OC3=C(O)C=C(OC4=C(OC5=C(O)C=C(O)C(=C5O)C5=C(O)C=C(O)C=C5O)C=C(O)C=C4OC4=C(O)C=C(OC5=C(O)C=C(O)C=C5O)C(=C4O)C4=C(O)C=C(O)C=C4O)C=C3O)C(=C2O)C2=C(O)C=C(O)C=C2O)=CC(O)=C1 INCHI for NP0164052 (3-[2-(4-{[5-(3,5-dihydroxyphenoxy)-[1,1'-biphenyl]-2',4,4',6,6'-pentyl]oxy}-3,5-dihydroxyphenoxy)-5-hydroxy-3-{[6-(2,4,6-trihydroxyphenoxy)-[1,1'-biphenyl]-2,2',4,4',6'-pentyl]oxy}phenoxy]-[1,1'-biphenyl]-2,2',4,4',6,6'-hexol)InChI=1S/C60H42O30/c61-19-1-20(62)3-26(2-19)85-57-40(80)17-42(50(53(57)83)47-30(70)6-22(64)7-31(47)71)88-56-37(77)14-27(15-38(56)78)86-60-44(89-58-39(79)16-34(74)49(52(58)82)46-28(68)4-21(63)5-29(46)69)12-25(67)13-45(60)90-59-41(81)18-43(87-55-35(75)10-24(66)11-36(55)76)51(54(59)84)48-32(72)8-23(65)9-33(48)73/h1-18,61-84H Structure for NP0164052 (3-[2-(4-{[5-(3,5-dihydroxyphenoxy)-[1,1'-biphenyl]-2',4,4',6,6'-pentyl]oxy}-3,5-dihydroxyphenoxy)-5-hydroxy-3-{[6-(2,4,6-trihydroxyphenoxy)-[1,1'-biphenyl]-2,2',4,4',6'-pentyl]oxy}phenoxy]-[1,1'-biphenyl]-2,2',4,4',6,6'-hexol)3D Structure for NP0164052 (3-[2-(4-{[5-(3,5-dihydroxyphenoxy)-[1,1'-biphenyl]-2',4,4',6,6'-pentyl]oxy}-3,5-dihydroxyphenoxy)-5-hydroxy-3-{[6-(2,4,6-trihydroxyphenoxy)-[1,1'-biphenyl]-2,2',4,4',6'-pentyl]oxy}phenoxy]-[1,1'-biphenyl]-2,2',4,4',6,6'-hexol) | |||||||||||||||
Synonyms | Not Available | |||||||||||||||
Chemical Formula | C60H42O30 | |||||||||||||||
Average Mass | 1242.9660 Da | |||||||||||||||
Monoisotopic Mass | 1242.17609 Da | |||||||||||||||
IUPAC Name | Not Available | |||||||||||||||
Traditional Name | Not Available | |||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||
SMILES | OC1=CC(OC2=C(O)C=C(OC3=C(O)C=C(OC4=C(OC5=C(O)C=C(O)C(=C5O)C5=C(O)C=C(O)C=C5O)C=C(O)C=C4OC4=C(O)C=C(OC5=C(O)C=C(O)C=C5O)C(=C4O)C4=C(O)C=C(O)C=C4O)C=C3O)C(=C2O)C2=C(O)C=C(O)C=C2O)=CC(O)=C1 | |||||||||||||||
InChI Identifier | InChI=1S/C60H42O30/c61-19-1-20(62)3-26(2-19)85-57-40(80)17-42(50(53(57)83)47-30(70)6-22(64)7-31(47)71)88-56-37(77)14-27(15-38(56)78)86-60-44(89-58-39(79)16-34(74)49(52(58)82)46-28(68)4-21(63)5-29(46)69)12-25(67)13-45(60)90-59-41(81)18-43(87-55-35(75)10-24(66)11-36(55)76)51(54(59)84)48-32(72)8-23(65)9-33(48)73/h1-18,61-84H | |||||||||||||||
InChI Key | MOUDFMLANRYRFJ-UHFFFAOYSA-N | |||||||||||||||
Experimental Spectra | ||||||||||||||||
Not Available | ||||||||||||||||
Predicted Spectra | ||||||||||||||||
| ||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||
Not Available | ||||||||||||||||
Species | ||||||||||||||||
Species of Origin |
| |||||||||||||||
Chemical Taxonomy | ||||||||||||||||
Description | Belongs to the class of organic compounds known as tannins. These are naturally occurring polyphenols which be categorized into four main classes: Hydrolyzable tannin (based on ellagic acid or gallic acid), condensed tannins (made of oligomeric or polymeric proanthocyanidins), complex tannins (made of a catechin bound to a gallotannin or elagitannin), and phlorotannins (oligomers of phloroglucinol). | |||||||||||||||
Kingdom | Organic compounds | |||||||||||||||
Super Class | Phenylpropanoids and polyketides | |||||||||||||||
Class | Tannins | |||||||||||||||
Sub Class | Not Available | |||||||||||||||
Direct Parent | Tannins | |||||||||||||||
Alternative Parents | ||||||||||||||||
Substituents |
| |||||||||||||||
Molecular Framework | Aromatic homomonocyclic compounds | |||||||||||||||
External Descriptors | Not Available | |||||||||||||||
Physical Properties | ||||||||||||||||
State | Not Available | |||||||||||||||
Experimental Properties |
| |||||||||||||||
Predicted Properties |
| |||||||||||||||
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 | 163192429 | |||||||||||||||
PDB ID | Not Available | |||||||||||||||
ChEBI ID | Not Available | |||||||||||||||
Good Scents ID | Not Available | |||||||||||||||
References | ||||||||||||||||
General References |
|