Marvin 12061215372D 38 40 0 0 0 0 999 V2000 4.1780 -0.0824 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1501 -0.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9027 0.3286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5575 -0.1320 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2826 -1.4006 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0106 -0.9776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0106 -0.1364 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2848 0.2884 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5574 -0.9764 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7611 -1.3092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7792 -2.1562 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4697 -2.5102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9812 -1.8845 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8579 -1.9784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3848 -2.5962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9713 -3.3076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3789 -4.0225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1464 -3.3042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0760 -2.5937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3498 -2.2028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6505 -2.6404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3228 -1.3784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 0.3468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7480 -0.0489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0436 0.3764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7309 -0.8736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3221 -0.0192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0607 1.2012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3562 1.6303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7244 0.2769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2861 1.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8618 0.8719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9999 1.5228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0012 2.3478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7151 2.7610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2887 2.7633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7164 3.5861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5520 0.6960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16 18 2 0 0 0 0 7 8 1 0 0 0 0 11 19 1 1 0 0 0 9 10 1 6 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 1 2 1 0 0 0 0 20 22 2 0 0 0 0 1 3 1 0 0 0 0 1 23 1 6 0 0 0 2 10 2 0 0 0 0 23 24 1 0 0 0 0 4 3 1 0 0 0 0 24 25 1 0 0 0 0 10 11 1 0 0 0 0 24 26 2 0 0 0 0 11 12 1 0 0 0 0 25 27 1 0 0 0 0 12 13 1 0 0 0 0 25 28 1 0 0 0 0 13 9 1 0 0 0 0 28 29 1 0 0 0 0 4 9 1 0 0 0 0 7 30 1 1 0 0 0 5 14 1 1 0 0 0 8 31 1 1 0 0 0 4 8 1 0 0 0 0 8 32 1 0 0 0 0 13 15 1 1 0 0 0 31 33 1 0 0 0 0 9 5 1 0 0 0 0 33 34 2 0 0 0 0 15 16 1 0 0 0 0 34 35 1 0 0 0 0 5 6 1 0 0 0 0 34 36 1 0 0 0 0 16 17 1 0 0 0 0 35 37 2 0 0 0 0 6 7 1 0 0 0 0 4 38 1 1 0 0 0 M END > CHEBI:65586 > caseamemebrol A > A diterpenoid of the clerodane group isolated from the leaves and twigs of Casearia membranacea. It exhibits significant cytotoxicity against human prostrate (PC-3) cancer cells. > 3 > (2R,5R,6R,8S,9S,10R,18S,19R)-18,19-diacetoxy-18,19-epoxy-6-hydroxy-2-(2-methylbutanoyloxy)cleroda-3,12,14-triene > (1R,3S,5R,6aR,7S,8S,10R,10aR)-1,3-bis(acetyloxy)-10-hydroxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dien-1-yl]-3,5,6,6a,7,8,9,10-octahydronaphtho[1,8a-c]furan-5-yl 2-methylbutanoate > C29H42O8 > 518.63900 > 518.28797 > 0 > [H][C@]12C[C@@H](OC(=O)C(C)CC)C=C3[C@@H](O[C@H](OC(C)=O)[C@]13[C@H](O)C[C@H](C)[C@]2(C)C\C=C(/C)C=C)OC(C)=O > InChI=1S/C29H42O8/c1-9-16(3)11-12-28(8)18(5)13-24(32)29-22(26(34-19(6)30)37-27(29)35-20(7)31)14-21(15-23(28)29)36-25(33)17(4)10-2/h9,11,14,17-18,21,23-24,26-27,32H,1,10,12-13,15H2,2-8H3/b16-11+/t17?,18-,21-,23+,24+,26+,27-,28-,29-/m0/s1 > FGGPIWICAGRSLN-WZBIUJGPSA-N > 14709876 $$$$