Marvin 12061216182D 39 41 0 0 0 0 999 V2000 12.0720 -0.2466 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.0441 -1.1472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7967 0.1644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4515 -0.2962 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.1766 -1.5648 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.9046 -1.1418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9046 -0.3007 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.1788 0.1241 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.4514 -1.1406 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.6551 -1.4734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6732 -2.3204 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.3637 -2.6744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8752 -2.0487 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.7519 -2.1426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2788 -2.7604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8653 -3.4719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2729 -4.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0404 -3.4684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9700 -2.7579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2438 -2.3670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5445 -2.8046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2168 -1.5426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3675 0.1826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6420 -0.2131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9376 0.2122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6249 -1.0378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2161 -0.1835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9546 1.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2502 1.4661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6184 0.1127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1801 0.9492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7558 0.7077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8939 1.3586 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.8952 2.1836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6064 0.9469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6091 2.5968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1827 2.5991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6104 3.4218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4460 0.5318 0.0000 H 0 0 0 0 0 0 0 0 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 1 0 0 0 0 15 16 1 0 0 0 0 33 35 1 1 0 0 0 5 6 1 0 0 0 0 34 36 1 0 0 0 0 16 17 1 0 0 0 0 34 37 2 0 0 0 0 6 7 1 0 0 0 0 36 38 2 0 0 0 0 16 18 2 0 0 0 0 4 39 1 1 0 0 0 M END > CHEBI:65587 > caseamemebrol B > 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,12S,18S,19R)-18,19-diacetoxy-18,19-epoxy-6-hydroxy-2-(2-methylbutanoyloxy)-cleroda-12-hydroxy-3,13(16),14-triene > (1R,3S,5R,6aR,7S,8S,10R,10aR)-1,3-bis(acetyloxy)-10-hydroxy-7-[(2S)-2-hydroxy-3-methylidenepent-4-en-1-yl]-7,8-dimethyl-3,5,6,6a,7,8,9,10-octahydronaphtho[1,8a-c]furan-5-yl 2-methylbutanoate > C29H42O9 > 534.63840 > 534.28288 > 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@H](O)C(=C)C=C)OC(C)=O > InChI=1S/C29H42O9/c1-9-15(3)22(32)14-28(8)17(5)11-24(33)29-21(26(35-18(6)30)38-27(29)36-19(7)31)12-20(13-23(28)29)37-25(34)16(4)10-2/h9,12,16-17,20,22-24,26-27,32-33H,1,3,10-11,13-14H2,2,4-8H3/t16?,17-,20-,22-,23+,24+,26+,27-,28-,29-/m0/s1 > FVXRSGIAXHNGNZ-DHKDGQATSA-N > 14709876 $$$$