Mrv0541 10081311142D 32 36 0 0 0 0 999 V2000 9.0431 0.5798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0431 -0.2461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7560 -0.6549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7560 0.9969 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.4688 0.5798 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.4698 -0.2461 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.1816 -0.6558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1795 0.9960 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.6070 1.8177 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.8926 2.2303 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.1757 1.8187 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.8938 0.5832 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.9007 -0.2417 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.6146 -0.6460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3262 -0.2298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3193 0.5950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.6009 1.0039 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.8962 -1.0637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5929 0.1794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4249 1.3222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4613 1.4057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7557 -1.4808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4656 -1.0679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1746 0.1710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3239 2.2278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3267 0.9907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7560 1.8228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4600 2.2308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8937 3.0562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0315 1.0133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0442 -0.6378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9254 1.8520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7 13 1 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 8 12 1 0 0 0 0 13 18 1 1 0 0 0 2 3 2 0 0 0 0 17 19 1 1 0 0 0 3 6 1 0 0 0 0 12 20 1 1 0 0 0 5 4 1 0 0 0 0 5 21 1 1 0 0 0 5 6 1 0 0 0 0 3 22 1 0 0 0 0 8 11 1 0 0 0 0 6 23 1 6 0 0 0 17 9 1 0 0 0 0 8 24 1 6 0 0 0 9 10 1 0 0 0 0 9 25 1 0 0 0 0 10 11 1 0 0 0 0 1 26 2 0 0 0 0 12 13 1 0 0 0 0 4 27 1 1 0 0 0 11 28 1 1 0 0 0 1 2 1 0 0 0 0 10 29 1 6 0 0 0 1 4 1 0 0 0 0 16 30 1 1 0 0 0 5 8 1 0 0 0 0 15 31 2 0 0 0 0 6 7 1 0 0 0 0 9 32 1 1 0 0 0 20 32 1 0 0 0 0 M END > CHEBI:68931 > bruceine D > A quassinoid that is 13,20-epoxypicras-3-ene substituted by hydroxy groups at positions 1, 11, 12, 14 and 15 and oxo groups at positions 2 and 16. Isolated from the ethanol extract of the stem of Brucea mollis, it exhibits cytotoxic activity. > 3 > CHEBI:3191 > (1beta,11beta,12alpha,15beta)-1,11,12,14,15-pentahydroxy-13,20-epoxypicras-3-ene-2,16-dione > C20H26O9 > 410.41500 > 410.15768 > 0 > CC1=CC(=O)[C@@H](O)[C@@]2(C)[C@H]1C[C@H]1OC(=O)[C@H](O)[C@@]3(O)[C@]4(C)OC[C@]13[C@@H]2[C@@H](O)[C@@H]4O > InChI=1S/C20H26O9/c1-7-4-9(21)13(23)17(2)8(7)5-10-19-6-28-18(3,14(24)11(22)12(17)19)20(19,27)15(25)16(26)29-10/h4,8,10-15,22-25,27H,5-6H2,1-3H3/t8-,10+,11+,12+,13+,14-,15-,17-,18+,19+,20+/m0/s1 > JBDMZGKDLMGOFR-KQSRGDCESA-N > 21499-66-1 > 9674394 > 21499-66-1 > C08752 > C00003702 > 22070654 $$$$