Marvin 04031316402D 52 57 0 0 0 0 999 V2000 3.9854 -9.3794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2722 -8.9656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5564 -9.3727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5510 -10.2004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2704 -10.6144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9860 -10.2016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2701 -11.4407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5556 -11.8526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6972 -8.9703 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7487 -9.3777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7407 -10.2003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4504 -10.6199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1694 -10.2112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1719 -9.3783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4612 -8.9705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8855 -10.6255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4475 -11.4463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7297 -11.8523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6022 -10.2155 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.3078 -10.6339 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.0287 -10.2197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3071 -11.4561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5921 -11.8634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5868 -12.6846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2974 -13.1043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0176 -12.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0178 -11.8643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2942 -13.9307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5845 -14.3358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7318 -13.1022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7312 -13.9285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6029 -9.3891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0369 -8.9654 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3674 -9.4530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7732 -8.1824 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9524 -8.1888 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4611 -7.5243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2565 -7.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8351 -10.6119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1223 -10.1951 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4064 -10.6066 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1254 -9.3687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4034 -11.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3071 -11.8400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1202 -12.6650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1186 -11.8420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3042 -10.1938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4008 -13.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3159 -12.6669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9335 -13.2200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5984 -13.9782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2262 -13.8937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25 28 1 0 0 0 0 5 7 1 0 0 0 0 28 29 1 0 0 0 0 14 15 2 0 0 0 0 26 30 1 0 0 0 0 15 10 1 0 0 0 0 30 31 1 0 0 0 0 3 4 2 0 0 0 0 19 32 1 6 0 0 0 13 16 1 0 0 0 0 33 10 1 1 0 0 0 9 34 1 0 0 0 0 7 8 1 0 0 0 0 12 17 1 0 0 0 0 34 33 1 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 36 9 1 0 0 0 0 17 18 1 0 0 0 0 36 37 1 6 0 0 0 9 1 1 6 0 0 0 35 38 1 1 0 0 0 16 19 1 0 0 0 0 4 39 1 0 0 0 0 4 5 1 0 0 0 0 39 40 1 0 0 0 0 19 20 1 0 0 0 0 40 41 1 0 0 0 0 2 3 1 0 0 0 0 40 42 1 1 0 0 0 20 21 1 6 0 0 0 41 43 1 0 0 0 0 10 11 2 0 0 0 0 43 44 2 0 0 0 0 20 22 1 0 0 0 0 44 49 1 0 0 0 0 5 6 2 0 0 0 0 22 23 2 0 0 0 0 48 45 1 0 0 0 0 11 12 1 0 0 0 0 45 46 2 0 0 0 0 46 43 1 0 0 0 0 23 24 1 0 0 0 0 6 1 1 0 0 0 0 24 25 2 0 0 0 0 12 13 2 0 0 0 0 25 26 1 0 0 0 0 41 47 1 1 0 0 0 48 49 2 0 0 0 0 1 2 2 0 0 0 0 26 27 2 0 0 0 0 27 22 1 0 0 0 0 13 14 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 48 1 0 0 0 0 M END > CHEBI:66664 > manassantin B > A lignan isolated from Saururus cernuus and Saururus chinensis and has been shown to exhibit antineoplastic activity. > 3 > (1R,2R)-1-(1,3-benzodioxol-5-yl)-2-{4-[(2S,3R,4R,5S)-5-(4-{[(1R,2R)-1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy}-3-methoxyphenyl)-3,4-dimethyltetrahydrofuran-2-yl]-2-methoxyphenoxy}propan-1-ol > C41H48O11 > 716.81320 > 716.31966 > 0 > COc1ccc(cc1OC)[C@@H](O)[C@@H](C)Oc1ccc(cc1OC)[C@H]1O[C@@H]([C@H](C)[C@H]1C)c1ccc(O[C@H](C)[C@H](O)c2ccc3OCOc3c2)c(OC)c1 > InChI=1S/C41H48O11/c1-22-23(2)41(29-12-16-33(36(20-29)47-8)51-25(4)39(43)27-10-14-31-37(18-27)49-21-48-31)52-40(22)28-11-15-32(35(19-28)46-7)50-24(3)38(42)26-9-13-30(44-5)34(17-26)45-6/h9-20,22-25,38-43H,21H2,1-8H3/t22-,23-,24-,25-,38+,39+,40+,41+/m1/s1 > GSWZMFDCPMPHDL-FZBBBUCASA-N > 10509965 > 14750033; 16258248; 19898804; 19900481; 22379572; 22863119 $$$$