5284613 -OEChem-10061700193D 80 85 0 1 0 0 0 0 0999 V2000 3.9172 -1.4473 0.2703 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6879 0.0290 0.3463 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6813 -1.6819 -0.4038 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1848 0.2702 -1.4792 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7594 -1.5247 0.5039 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9598 -2.4582 -1.0143 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4739 -1.8626 1.2435 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1187 0.8587 0.6738 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1423 -0.3277 -0.1843 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8916 0.9999 0.1142 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7353 -0.4178 0.4677 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8497 0.8316 0.2063 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5753 0.7359 0.8791 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0329 1.0063 -0.9516 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9564 2.2128 -0.1463 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6160 2.1149 0.5799 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1472 -0.4035 -1.7222 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9938 -1.7004 0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4031 0.3448 -2.1917 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2079 -0.6179 0.5339 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4307 1.0922 1.5564 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3482 -1.8372 0.7503 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4580 1.9072 0.3423 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5001 0.8500 2.4206 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2974 0.2918 -0.5694 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9493 1.6736 0.5556 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4611 -0.7453 0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4041 0.3989 -0.1488 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3587 1.0505 0.0396 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5002 -1.0158 -0.7608 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5043 0.4626 0.3983 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4554 -0.6397 -0.6486 C 0 0 2 0 0 0 0 0 0 0 0 0 8.7080 -0.9842 0.1761 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4009 -1.6396 0.0145 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.5174 -0.9172 0.7702 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.1835 1.0255 -0.7861 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.2184 0.1006 -0.1304 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.8209 1.9641 -1.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8969 -0.4993 1.5513 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6731 0.8753 -0.8784 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2969 2.0390 -1.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7527 2.3270 -1.2184 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4599 3.1400 0.1567 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7820 2.1665 1.6604 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0272 2.9994 0.3139 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2681 0.0726 -2.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1761 -1.4394 -2.0791 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6013 -2.5840 0.2703 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8280 -1.7013 -1.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0688 -0.2950 -2.7800 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0873 1.1317 -2.8904 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1082 0.2723 1.8131 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9723 2.0320 1.7115 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6209 1.0577 2.2918 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1880 -1.9820 1.8254 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8453 -2.7461 0.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2846 2.0461 -0.7335 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1796 2.8523 0.8238 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8590 -1.4860 1.2396 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2151 0.1460 2.8569 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2023 1.8554 2.7367 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4709 0.6443 2.8865 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1849 1.6266 1.6262 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5233 2.5254 0.1701 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8267 -1.7387 -0.1895 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4601 0.6141 -1.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2193 2.1132 0.2072 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8316 -1.7310 -1.2158 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3077 1.0267 0.8576 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8061 -1.2064 -1.3281 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8623 -2.3029 0.6998 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1041 -0.4138 1.6531 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6969 1.6502 -0.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8158 -0.4258 -0.8847 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3093 -1.8784 -1.7117 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3276 1.3971 -2.5957 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5420 2.6425 -1.3425 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0510 2.5677 -2.3004 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1756 -1.3648 1.6969 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6758 1.3871 0.0781 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 59 1 0 0 0 0 2 28 1 0 0 0 0 2 32 1 0 0 0 0 3 30 1 0 0 0 0 3 33 1 0 0 0 0 4 32 1 0 0 0 0 4 36 1 0 0 0 0 5 33 2 0 0 0 0 6 34 1 0 0 0 0 6 75 1 0 0 0 0 7 35 1 0 0 0 0 7 79 1 0 0 0 0 8 37 1 0 0 0 0 8 80 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 17 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 10 21 1 0 0 0 0 11 12 1 0 0 0 0 11 18 1 0 0 0 0 11 39 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 40 1 0 0 0 0 13 20 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 14 19 1 0 0 0 0 14 25 1 0 0 0 0 14 41 1 0 0 0 0 15 16 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 19 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 22 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 22 1 0 0 0 0 20 27 2 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 26 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 25 29 1 0 0 0 0 25 30 2 0 0 0 0 26 28 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 27 28 1 0 0 0 0 27 65 1 0 0 0 0 28 66 1 0 0 0 0 29 31 2 0 0 0 0 29 67 1 0 0 0 0 30 68 1 0 0 0 0 31 33 1 0 0 0 0 31 69 1 0 0 0 0 32 34 1 0 0 0 0 32 70 1 0 0 0 0 34 35 1 0 0 0 0 34 71 1 0 0 0 0 35 37 1 0 0 0 0 35 72 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 36 73 1 0 0 0 0 37 74 1 0 0 0 0 38 76 1 0 0 0 0 38 77 1 0 0 0 0 38 78 1 0 0 0 0 M END > DB13307 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MYEJFUXQJGHEQK-ALRJYLEOSA-N/SDF?record_type=3d > [H][C@@]1(CC[C@]2(O)[C@]3([H])CCC4=C[C@]([H])(CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@]1([H])O[C@@]([H])(C)[C@]([H])(O)[C@@]([H])(O)[C@@]1([H])O)C1=COC(=O)C=C1 > InChI=1S/C30H42O8/c1-16-24(32)25(33)26(34)27(37-16)38-19-8-11-28(2)18(14-19)5-6-22-21(28)9-12-29(3)20(10-13-30(22,29)35)17-4-7-23(31)36-15-17/h4,7,14-16,19-22,24-27,32-35H,5-6,8-13H2,1-3H3/t16-,19-,20+,21-,22+,24-,25+,26+,27-,28-,29+,30-/m0/s1 > MYEJFUXQJGHEQK-ALRJYLEOSA-N > C30H42O8 > 530.658 > 530.287968312 > 7 > 80 > 58.25788771805379 > 1 > 4 > 0 > 0 > 5-[(1S,2R,5S,10R,11S,14S,15R)-11-hydroxy-2,15-dimethyl-5-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl]-2H-pyran-2-one > 2.37 > 2.303163803333332 > -4.09 > 0 > 6 > 0 > 13.272368886950634 > 12.22389822822514 > 0.2957971495471319 > 125.68000000000002 > 140.0543 > 3 > 0 > 4.27e-02 g/l > proscillaridin > 0 $$$$