Mrv0541 03111515042D 35 39 0 0 0 0 999 V2000 -1.8889 -2.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8889 -2.8437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1806 -3.2534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1806 -1.6021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4598 -2.0160 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4588 -2.8437 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2523 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9711 -2.8393 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6800 -3.2485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3966 -2.8374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3955 -2.0122 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2502 -1.6029 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9661 -2.0158 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6780 -1.6081 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6844 -0.7861 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9725 -0.3692 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2502 -0.7785 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6093 -1.6050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1828 -4.0811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4671 -1.1924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4630 -0.3621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9670 0.4589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4056 -0.3767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1176 -0.7910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4109 0.4509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1281 0.8603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6718 -2.4339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2458 -2.4257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4630 -3.6673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7621 -1.4464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9424 -0.8686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9629 -3.6631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1112 -3.2513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1078 -1.5986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6076 -3.2577 0.0000 O 0 0 0 0 0 0 0 0 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 13 8 1 0 0 0 0 1 18 2 0 0 0 0 2 3 2 0 0 0 0 3 19 1 0 0 0 0 3 6 1 0 0 0 0 5 20 1 1 0 0 0 5 4 1 0 0 0 0 17 21 1 1 0 0 0 5 6 1 0 0 0 0 16 22 1 6 0 0 0 8 9 1 0 0 0 0 15 23 1 0 0 0 0 9 10 1 0 0 0 0 23 24 2 0 0 0 0 10 11 1 0 0 0 0 23 25 1 0 0 0 0 11 14 1 0 0 0 0 25 26 1 0 0 0 0 12 13 1 0 0 0 0 14 27 1 1 0 0 0 12 28 1 6 0 0 0 1 2 1 0 0 0 0 6 29 1 6 0 0 0 1 4 1 0 0 0 0 13 30 1 1 0 0 0 5 12 1 0 0 0 0 30 31 1 0 0 0 0 15 31 1 1 0 0 0 6 7 1 0 0 0 0 8 32 1 1 0 0 0 7 8 1 0 0 0 0 10 33 2 0 0 0 0 12 17 1 0 0 0 0 11 34 1 1 0 0 0 13 14 1 0 0 0 0 2 35 1 0 0 0 0 M END > CHEBI:65529 > bruceolide > A quassinoid isolated from Brucea javanica and Brucea sumatrana and has been shown to exhibit antimalarial activity. > 3 > Picras-3-en-21-oic acid, 13,20-epoxy-3,11,12,15-tetrahydroxy-2,16-dioxo-, methyl ester,(11beta,12alpha,15beta)- > methyl (11beta,12alpha,15beta)-3,11,12,15-tetrahydroxy-2,16-dioxo-13,20-epoxypicras-3-en-21-oate > C21H26O10 > 438.42510 > 438.15260 > 0 > COC(=O)[C@]12OC[C@@]34[C@H]1[C@@H](O)C(=O)O[C@@H]3C[C@H]1C(C)=C(O)C(=O)C[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O > InChI=1S/C21H26O10/c1-7-8-4-10-20-6-30-21(18(28)29-3,15(20)13(25)17(27)31-10)16(26)12(24)14(20)19(8,2)5-9(22)11(7)23/h8,10,12-16,23-26H,4-6H2,1-3H3/t8-,10+,12+,13+,14+,15+,16-,19-,20+,21-/m0/s1 > YLWQKYSDNGHLAO-PWRINDRCSA-N > 25514-28-7 > 4601028 > 25514-28-7 > 11227768; 2062960; 3325613; 9313855; 9871598 $$$$