5318980 -OEChem-10051722503D 47 49 0 0 0 0 0 0 0999 V2000 -0.2903 -0.0427 -0.2828 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6162 -1.8772 -1.0307 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2731 2.6506 0.3269 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9050 3.2905 0.7412 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8607 3.5839 0.7099 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9978 -0.2508 -0.0496 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4379 -0.9494 -0.6527 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6486 0.1426 -0.2912 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2475 1.3561 0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8045 -2.2563 -1.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8268 -0.8227 -0.6808 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5201 1.0207 0.0822 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6382 1.4872 0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3923 2.4925 0.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4255 0.3933 -0.3486 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0696 2.2442 0.4146 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9553 0.6876 0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6203 -3.1617 0.1812 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4690 -3.6436 0.6873 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5857 0.1963 1.1917 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6842 0.8635 -1.1282 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9442 -0.1187 1.1587 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0425 0.5483 -1.1614 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3574 -4.5460 1.8832 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8486 -3.2978 0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6727 0.0570 -0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6826 -0.0472 -1.2847 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4407 -2.7925 -1.7276 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8932 -2.0826 -1.5868 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5082 0.4951 -0.3697 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5440 -3.4581 0.6780 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0306 0.0523 2.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2055 1.2448 -2.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5485 -1.6031 -0.9927 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4293 -0.5017 2.0524 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5480 0.7087 -2.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3409 -4.7801 2.3038 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1214 -5.4904 1.6056 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2371 -4.0683 2.6685 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8186 -2.5291 -0.7245 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5434 -2.9333 0.8112 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2869 -4.1961 -0.4024 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6301 3.3358 0.5651 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8299 2.9991 0.7001 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6898 1.0099 -1.5713 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2830 -0.6894 -2.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7252 -0.3433 -1.1288 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 12 1 0 0 0 0 2 11 1 0 0 0 0 2 34 1 0 0 0 0 3 13 1 0 0 0 0 3 43 1 0 0 0 0 4 16 1 0 0 0 0 4 44 1 0 0 0 0 5 14 2 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 18 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 15 2 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 30 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 19 2 0 0 0 0 18 31 1 0 0 0 0 19 24 1 0 0 0 0 19 25 1 0 0 0 0 20 22 1 0 0 0 0 20 32 1 0 0 0 0 21 23 2 0 0 0 0 21 33 1 0 0 0 0 22 26 2 0 0 0 0 22 35 1 0 0 0 0 23 26 1 0 0 0 0 23 36 1 0 0 0 0 24 37 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 M END > DB12672 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/TUUXBSASAQJECY-UHFFFAOYSA-N/SDF?record_type=3d > COC1=CC=C(C=C1)C1=C(O)C(=O)C2=C(O)C=C(O)C(CC=C(C)C)=C2O1 > InChI=1S/C21H20O6/c1-11(2)4-9-14-15(22)10-16(23)17-18(24)19(25)20(27-21(14)17)12-5-7-13(26-3)8-6-12/h4-8,10,22-23,25H,9H2,1-3H3 > TUUXBSASAQJECY-UHFFFAOYSA-N > C21H20O6 > 368.385 > 368.125988364 > 6 > 47 > 38.76948234345778 > 1 > 3 > 0 > 1 > 3,5,7-trihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)-4H-chromen-4-one > 3.86 > 4.334325841 > -4.65 > 0 > 3 > -1 > 7.9202574242642685 > 6.21761618751669 > -3.7617509690299906 > 96.22000000000001 > 103.60639999999998 > 4 > 1 > 8.21e-03 g/l > 3,5,7-trihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)chromen-4-one > 0 $$$$