Marvin 04241314502D 30 34 0 0 0 0 999 V2000 -4.7770 -0.1685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7770 -0.9891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0678 -1.3972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0678 0.2484 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3543 -0.1685 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3531 -0.9935 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6450 -1.3982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9287 -0.9916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6472 0.2474 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9277 -0.1673 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2167 0.2445 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2141 1.0727 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9291 1.4874 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6512 1.0738 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4945 0.2418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0682 -2.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0678 1.0734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3621 0.6565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3577 -1.8097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6525 -0.5766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2175 -1.4007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3635 1.4854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0404 1.0778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3464 0.5544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9339 2.3153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5056 -0.1641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3992 2.3065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1996 1.1089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8974 0.9419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5012 1.4903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13 14 1 0 0 0 0 2 3 2 0 0 0 0 1 15 2 0 0 0 0 5 9 1 0 0 0 0 3 16 1 0 0 0 0 6 7 1 0 0 0 0 4 17 1 1 0 0 0 7 8 1 0 0 0 0 5 18 1 1 0 0 0 8 10 1 0 0 0 0 6 19 1 6 0 0 0 9 10 1 0 0 0 0 9 20 1 6 0 0 0 3 6 1 0 0 0 0 8 21 2 0 0 0 0 5 4 1 0 0 0 0 14 22 1 1 0 0 0 5 6 1 0 0 0 0 12 23 1 1 0 0 0 10 24 1 1 0 0 0 23 24 1 0 0 0 0 1 2 1 0 0 0 0 13 25 1 1 0 0 0 1 4 1 0 0 0 0 11 26 1 1 0 0 0 9 14 1 0 0 0 0 13 27 1 0 0 0 0 10 11 1 0 0 0 0 11 28 1 0 0 0 0 28 27 1 0 0 0 0 11 12 1 0 0 0 0 28 29 2 0 0 0 0 12 13 1 0 0 0 0 12 30 1 0 0 0 0 M END > CHEBI:66159 > samaderine B > A quassinoid isolated from Quassia indica and Samadera madagascariensis. It exhibits antimalarial and cytotoxic activities. > 3 > (1R,2S,5R,5aR,7aS,11S,11aS,11bR,14S)-1,11-dihydroxy-8,11a,14-trimethyl-1,7,7a,11,11a,11b-hexahydro-2H-2,5,5a-(methanetriyloxymethano)naphtho[1,2-d]oxepine-4,6,10(5H)-trione > C19H22O7 > 362.37380 > 362.13655 > 0 > [H][C@@]12OC(=O)[C@@]3([H])[C@]1(C)OC[C@]31C(=O)C[C@@]3([H])C(C)=CC(=O)[C@@H](O)[C@]3(C)[C@@]1([H])[C@H]2O > InChI=1S/C19H22O7/c1-7-4-9(20)14(23)17(2)8(7)5-10(21)19-6-25-18(3)13(19)16(24)26-15(18)11(22)12(17)19/h4,8,11-15,22-23H,5-6H2,1-3H3/t8-,11+,12+,13-,14+,15-,17-,18-,19+/m0/s1 > CVLVYBSPYHCGGU-VQXUUFQGSA-N > 6667806 > 16253298; 8945767 $$$$