Marvin 12071209572D 41 43 0 0 0 0 999 V2000 5.6494 -7.3381 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6219 -8.2413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3791 -6.9291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0322 -7.3870 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7548 -8.6567 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.4839 -8.2359 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.4839 -7.3914 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7571 -6.9668 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0322 -8.2309 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2357 -8.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2497 -9.4131 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9419 -9.7698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4539 -9.1415 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5970 -8.9948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8593 -9.8507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4441 -10.5635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8535 -11.2797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6194 -10.5602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5489 -9.8482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8214 -9.4629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1205 -9.8982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7949 -8.6348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9473 -6.9112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2206 -7.3050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5185 -6.8782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2037 -8.1296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5353 -6.0536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8293 -5.6267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1991 -6.9801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3404 -6.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3373 -6.3820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7488 -5.5382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3322 -4.8264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7405 -4.1096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3239 -3.3977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0269 -6.5593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1967 -8.6481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5072 -4.8315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1248 -9.6478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7123 -10.3622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9498 -9.6478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 10 2 0 0 0 0 4 3 1 0 0 0 0 4 9 1 0 0 0 0 4 8 1 0 0 0 0 9 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 1 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 9 1 0 0 0 0 5 14 1 6 0 0 0 13 15 1 6 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 11 19 1 6 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 1 23 1 6 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 7 29 1 6 0 0 0 8 30 1 6 0 0 0 8 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 4 36 1 6 0 0 0 6 37 1 1 0 0 0 33 38 2 0 0 0 0 14 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 2 0 0 0 0 M END > CHEBI:65590 > caseanigrescen C > A diterpenoid of the clerodane group isolated from the leaves and flowers of Casearia nigrescens. It exhibits cytotoxicity against A2780 human ovarian cancer cell line. > 3 > (1S,3R,5R,6aS,7S,8S,9R,10R,10aS)-1,3,10-tris(acetyloxy)-9-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-en-1-yl)-3,5,6,6a,7,8,9,10-octahydronaphtho[1,8a-c]furan-5-yl butanoate > C30H42O10 > 562.64850 > 562.27780 > 0 > [H][C@@]12C[C@@H](OC(=O)CCC)C=C3[C@H](O[C@@H](OC(C)=O)[C@@]13[C@@H](OC(C)=O)[C@H](O)[C@@H](C)[C@@]2(C)CCC(=C)C=C)OC(C)=O > InChI=1S/C30H42O10/c1-9-11-24(34)39-21-14-22-27(37-19(6)32)40-28(38-20(7)33)30(22)23(15-21)29(8,13-12-16(3)10-2)17(4)25(35)26(30)36-18(5)31/h10,14,17,21,23,25-28,35H,2-3,9,11-13,15H2,1,4-8H3/t17-,21+,23+,25-,26+,27+,28-,29-,30-/m1/s1 > UNPCWLNLKVPHPE-XAOZSVRPSA-N > 11042050 > 17315961 $$$$