5318997 -OEChem-10051722393D 88 92 0 1 0 0 0 0 0999 V2000 5.0361 -0.1185 0.5782 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1536 -0.5975 -0.7603 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2008 -0.7184 -1.5162 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2662 -1.0988 0.5879 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8802 0.0457 -0.8581 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4150 -0.1034 1.9910 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8111 -1.4572 -2.3212 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2565 -4.2019 0.9699 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5799 -1.7943 1.7437 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2017 -3.3818 -1.4713 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3752 0.0467 3.2413 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2697 0.6582 -0.6459 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1168 -3.9215 0.1239 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3209 -3.0865 0.5697 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9780 4.8311 -0.4110 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7396 -0.5838 -0.2723 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4030 0.1572 1.0219 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5708 -0.5374 -1.2565 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0482 -0.2963 1.5707 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6569 -2.9129 0.8618 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.7444 -1.8725 0.5914 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2566 -0.9232 -0.5779 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6126 -2.9165 -0.2560 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1072 -0.5062 0.3030 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0780 -1.5078 -0.5074 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6366 0.5119 2.7973 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 0.5316 -0.1164 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9368 -1.0113 -1.0991 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9471 -0.0283 -1.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9710 -0.8404 0.1946 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6597 -0.3495 -0.6453 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3647 -1.6493 -0.2398 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0011 -1.9620 0.2076 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6400 -2.3127 -0.6924 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5551 0.3725 -0.2131 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3529 -2.6366 -0.2615 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2739 1.3641 -1.5138 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4519 1.5409 -0.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7563 2.2345 -0.3815 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6794 2.1922 -1.4773 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0732 1.9953 0.8983 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1954 3.3622 0.0956 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5283 3.2978 -1.5264 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9220 3.1011 0.8493 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1496 3.7523 -0.3631 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9329 3.9045 -0.5202 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 4.1844 1.2328 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5802 5.2424 0.8153 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0357 -1.6188 -0.0642 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3978 1.2383 0.8368 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4898 0.4576 -1.7103 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0732 -1.3567 1.8567 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1767 -2.7041 1.8259 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3714 -2.1982 -0.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2896 -1.9828 -0.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8121 -3.6168 0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6058 -0.1230 1.2011 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5027 -1.5231 -1.4441 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3585 0.4023 3.6121 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5307 1.5729 2.5469 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6598 1.4884 -0.3383 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8903 0.6942 0.6674 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6592 0.2209 -1.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6426 0.9644 -1.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4183 -1.0587 2.1726 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8857 -2.3483 -1.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5440 -4.8429 1.1345 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0394 -1.4763 2.4868 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4970 -3.4317 -2.1394 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3985 -3.0907 -0.7251 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4342 1.7773 -2.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0750 1.3385 -2.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1285 0.5808 4.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6816 1.9148 0.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1951 -4.0288 0.4046 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2047 1.8494 -2.3934 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9032 1.5050 1.8539 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7023 3.8008 -2.4738 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3713 3.4011 1.7898 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1383 3.9266 0.2342 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1026 4.9333 -0.8575 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5406 3.3590 -1.3763 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9677 5.1983 0.8943 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9954 4.2458 2.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6470 3.7485 1.6476 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2415 4.4676 1.2182 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8291 5.5670 1.5434 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2062 6.1126 0.5922 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 22 1 0 0 0 0 2 24 1 0 0 0 0 2 25 1 0 0 0 0 3 22 1 0 0 0 0 3 28 1 0 0 0 0 4 25 1 0 0 0 0 4 30 1 0 0 0 0 5 16 1 0 0 0 0 5 64 1 0 0 0 0 6 17 1 0 0 0 0 6 65 1 0 0 0 0 7 18 1 0 0 0 0 7 66 1 0 0 0 0 8 20 1 0 0 0 0 8 67 1 0 0 0 0 9 21 1 0 0 0 0 9 68 1 0 0 0 0 10 23 1 0 0 0 0 10 69 1 0 0 0 0 11 26 1 0 0 0 0 11 73 1 0 0 0 0 12 31 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 75 1 0 0 0 0 14 33 2 0 0 0 0 15 45 1 0 0 0 0 15 48 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 49 1 0 0 0 0 17 19 1 0 0 0 0 17 50 1 0 0 0 0 18 22 1 0 0 0 0 18 51 1 0 0 0 0 19 26 1 0 0 0 0 19 52 1 0 0 0 0 20 21 1 0 0 0 0 20 23 1 0 0 0 0 20 53 1 0 0 0 0 21 24 1 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 23 25 1 0 0 0 0 23 56 1 0 0 0 0 24 27 1 0 0 0 0 24 57 1 0 0 0 0 25 58 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 28 29 2 0 0 0 0 28 34 1 0 0 0 0 29 31 1 0 0 0 0 29 37 1 0 0 0 0 30 33 1 0 0 0 0 30 35 2 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 32 36 1 0 0 0 0 34 36 2 0 0 0 0 34 70 1 0 0 0 0 35 38 1 0 0 0 0 37 39 1 0 0 0 0 37 71 1 0 0 0 0 37 72 1 0 0 0 0 38 40 2 0 0 0 0 38 41 1 0 0 0 0 39 42 2 0 0 0 0 39 74 1 0 0 0 0 40 43 1 0 0 0 0 40 76 1 0 0 0 0 41 44 2 0 0 0 0 41 77 1 0 0 0 0 42 46 1 0 0 0 0 42 47 1 0 0 0 0 43 45 2 0 0 0 0 43 78 1 0 0 0 0 44 45 1 0 0 0 0 44 79 1 0 0 0 0 46 80 1 0 0 0 0 46 81 1 0 0 0 0 46 82 1 0 0 0 0 47 83 1 0 0 0 0 47 84 1 0 0 0 0 47 85 1 0 0 0 0 48 86 1 0 0 0 0 48 87 1 0 0 0 0 48 88 1 0 0 0 0 M END > DB12052 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/TZJALUIVHRYQQB-XLRXWWTNSA-N/SDF?record_type=3d > COC1=CC=C(C=C1)C1=C(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)C(=O)C2=C(O)C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(CC=C(C)C)=C2O1 > InChI=1S/C33H40O15/c1-13(2)5-10-17-19(45-33-28(42)26(40)23(37)20(12-34)46-33)11-18(35)21-24(38)31(48-32-27(41)25(39)22(36)14(3)44-32)29(47-30(17)21)15-6-8-16(43-4)9-7-15/h5-9,11,14,20,22-23,25-28,32-37,39-42H,10,12H2,1-4H3/t14-,20+,22-,23+,25+,26-,27+,28+,32-,33+/m0/s1 > TZJALUIVHRYQQB-XLRXWWTNSA-N > C33H40O15 > 676.668 > 676.236720588 > 15 > 88 > 68.443727712525 > 0 > 8 > 0 > 0 > 5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-4-one > 0.71 > 0.8120329543333347 > -3.04 > 1 > 5 > 0 > 11.905637787860833 > 7.0685466559563865 > -2.981092344940455 > 234.28999999999996 > 166.6204000000001 > 9 > 0 > 6.12e-01 g/l > icariin > 0 $$$$