5281613 -OEChem-10051722003D 75 79 0 1 0 0 0 0 0999 V2000 3.2702 -0.2044 0.7441 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9204 -4.5733 0.5158 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4346 -2.2573 0.5705 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4262 -2.7511 -0.7656 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2511 -0.5841 -0.1914 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4633 2.1119 0.9481 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8955 2.0141 -0.4953 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5345 -3.9102 1.8553 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7345 -2.8513 -0.4213 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2832 -4.2753 -2.4244 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2325 1.9248 0.2632 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2242 6.0208 -0.5624 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3683 5.8230 -0.9137 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9148 -0.8560 0.1639 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7804 -1.2319 1.9031 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5960 -1.3829 0.0052 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1073 -1.6220 0.0435 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8634 -0.3987 -0.4751 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3727 0.8822 0.1997 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8223 -2.9627 1.0581 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6631 -3.3100 1.1385 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3191 -3.0194 -0.3875 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9548 -4.3538 -1.0394 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8467 0.9714 0.1804 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5440 -4.6350 -0.8637 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8247 -2.5431 0.6263 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9286 -6.0228 -1.3689 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3066 2.7337 0.5814 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1023 2.0296 0.5997 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 4.0731 0.1897 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0802 2.6683 0.2256 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1480 4.7142 -0.1855 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0556 4.0060 -0.1656 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3167 4.6540 -0.5569 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4243 2.5350 -0.0969 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5287 3.8122 -0.4971 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5998 1.6439 -0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6428 0.6121 0.9145 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6741 1.8290 -0.9001 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7533 -0.2293 0.9814 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7845 0.9873 -0.8333 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8241 -0.0417 0.1075 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8894 -2.0303 -0.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2422 -1.2563 -1.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4365 -1.8475 1.0653 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7782 -0.3129 -1.5653 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7527 0.9327 1.2276 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0230 -1.9702 1.4761 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9426 -3.4197 2.1937 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8868 -2.1908 -0.9621 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5637 -5.1548 -0.6027 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4984 1.0960 -0.8559 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1321 -3.9056 -1.4351 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1145 -2.6620 1.6776 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0525 -3.4684 0.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7505 -6.1298 -2.4426 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3675 -6.8006 -0.8393 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9898 -6.2158 -1.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1304 -2.5636 -1.6728 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5284 -1.4105 -0.6228 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5562 2.8104 -0.0518 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2492 -4.8032 1.5983 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0126 -2.9065 -1.3516 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2055 -5.1686 -2.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0647 0.9922 0.9187 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2712 4.6160 0.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4633 4.2904 -0.7661 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3468 6.3585 -0.7989 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8216 0.4521 1.6097 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6726 2.6048 -1.6611 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6137 1.1365 -1.5197 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6356 -1.6905 1.8365 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8073 -2.5946 -0.4587 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8526 -1.7618 -1.7055 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0325 -2.6613 -0.3885 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 24 1 0 0 0 0 2 21 1 0 0 0 0 2 25 1 0 0 0 0 3 21 1 0 0 0 0 3 26 1 0 0 0 0 4 17 1 0 0 0 0 4 59 1 0 0 0 0 5 18 1 0 0 0 0 5 60 1 0 0 0 0 6 24 1 0 0 0 0 6 28 1 0 0 0 0 7 19 1 0 0 0 0 7 61 1 0 0 0 0 8 20 1 0 0 0 0 8 62 1 0 0 0 0 9 22 1 0 0 0 0 9 63 1 0 0 0 0 10 23 1 0 0 0 0 10 64 1 0 0 0 0 11 31 1 0 0 0 0 11 35 1 0 0 0 0 12 32 1 0 0 0 0 12 68 1 0 0 0 0 13 34 2 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 40 1 0 0 0 0 15 72 1 0 0 0 0 16 17 1 0 0 0 0 16 26 1 0 0 0 0 16 44 1 0 0 0 0 17 18 1 0 0 0 0 17 45 1 0 0 0 0 18 19 1 0 0 0 0 18 46 1 0 0 0 0 19 24 1 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 22 23 1 0 0 0 0 22 50 1 0 0 0 0 23 25 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 25 27 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 29 31 2 0 0 0 0 29 65 1 0 0 0 0 30 32 1 0 0 0 0 30 66 1 0 0 0 0 31 33 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 36 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 36 67 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 38 40 1 0 0 0 0 38 69 1 0 0 0 0 39 41 2 0 0 0 0 39 70 1 0 0 0 0 40 42 2 0 0 0 0 41 42 1 0 0 0 0 41 71 1 0 0 0 0 43 73 1 0 0 0 0 43 74 1 0 0 0 0 43 75 1 0 0 0 0 M END > DB08995 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/GZSOSUNBTXMUFQ-YFAPSIMESA-N/SDF?record_type=3d > COC1=C(O)C=C(C=C1)C1=CC(=O)C2=C(O)C=C(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)C=C2O1 > InChI=1S/C28H32O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-8,10,19,21-30,32-37H,9H2,1-2H3/t10-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 > GZSOSUNBTXMUFQ-YFAPSIMESA-N > C28H32O15 > 608.5447 > 608.174120354 > 15 > 75 > -0.33077835963543545 > 58.9324761551109 > 0 > 8 > 0 > 0 > 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one > 0.08 > -0.44297590433333345 > -2.60 > 1 > 0 > 5 > -1 > 9.548643089597583 > 7.311649827960178 > -3.612182351683661 > 234.28999999999996 > 142.39109999999997 > 7 > 0 > 1.54e+00 g/l > biotin > 0 $$$$