Marvin 12051212232D 36 37 0 0 0 0 999 V2000 14.5872 -5.3472 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.3074 -4.9315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0199 -5.3472 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.0199 -3.6925 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.3073 -4.1026 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.5872 -3.6925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8786 -4.1042 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.8786 -4.9315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7239 -4.6860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8869 -4.6833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1605 -3.6925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5842 -6.1721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0180 -6.1722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3032 -5.7534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7402 -4.1042 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.7437 -4.9303 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.5316 -5.1828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0163 -4.5118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5259 -3.8451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.8413 -4.5083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7905 -5.9675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0180 -2.8675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7353 -3.2784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3033 -2.4567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3014 -1.6317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5906 -2.8708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0141 -1.2175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5867 -1.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7288 -1.6283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7307 -6.5863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7288 -7.4113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4493 -6.1755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0141 -7.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4454 -7.8255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3014 -7.4080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7392 -5.7534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 16 1 0 0 0 0 15 4 1 0 0 0 0 4 5 1 0 0 0 0 2 3 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 1 1 0 0 0 0 6 5 1 0 0 0 0 1 2 1 0 0 0 0 5 9 1 6 0 0 0 5 10 1 0 0 0 0 7 11 1 6 0 0 0 1 12 1 1 0 0 0 3 13 1 6 0 0 0 2 14 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 15 1 0 0 0 0 18 20 2 0 0 0 0 17 21 2 0 0 0 0 4 22 1 1 0 0 0 15 23 1 1 0 0 0 22 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 25 28 1 0 0 0 0 27 29 1 0 0 0 0 13 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 33 35 1 0 0 0 0 16 36 1 6 0 0 0 M END > CHEBI:65576 > cardivin A > A germacranolide isolated from the aerial parts of Carpesium divaricatum. It exhibits cytotoxicity against the human tumor cells, A-549 (nonsmall cell lung), SK-OV-3 (ovary), SK-MEL-2 (skin), XF-498 (central nervous system) and HCT-15 (colon). > 3 > (3aR,4S,6S,8S,10S,11S,11aR)-8,10-dihydroxy-6,10-dimethyl-11-[(2-methylbutanoyl)oxy]-3-methylidene-2,5-dioxododecahydrocyclodeca[b]furan-4-yl (2Z)-2-methylbut-2-enoate > C25H36O9 > 480.54790 > 480.23593 > 0 > [H][C@@]12OC(=O)C(=C)[C@@]1([H])[C@H](OC(=O)C(\C)=C/C)C(=O)[C@@H](C)C[C@H](O)C[C@](C)(O)[C@H]2OC(=O)C(C)CC > InChI=1S/C25H36O9/c1-8-12(3)22(28)32-19-17-15(6)24(30)33-20(17)21(34-23(29)13(4)9-2)25(7,31)11-16(26)10-14(5)18(19)27/h8,13-14,16-17,19-21,26,31H,6,9-11H2,1-5,7H3/b12-8-/t13?,14-,16-,17-,19-,20+,21-,25-/m0/s1 > NAOJFCUVTXMIRE-ZOANBUIWSA-N > 9392887 $$$$