Marvin 10291211082D 46 51 0 0 0 0 999 V2000 -2.8829 -16.2626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8250 -16.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6083 -15.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4059 -15.4394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6042 -13.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6042 -14.4042 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8921 -14.8125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8921 -13.1625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1801 -13.5792 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1836 -14.4042 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4749 -14.8174 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7581 -14.4102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7545 -13.5852 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4679 -13.1674 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1917 -15.2250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8921 -12.3375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6066 -11.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6066 -11.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3211 -12.3375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8890 -10.6909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8886 -9.8666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6036 -9.4533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3205 -9.8702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3173 -10.6931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1875 -12.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4750 -12.3417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0379 -13.1765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6744 -13.5927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3911 -13.1836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6700 -14.4177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4792 -15.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0679 -16.6938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0559 -17.4988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3643 -16.2629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7641 -11.9230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7713 -11.0980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0461 -12.3293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4292 -14.4042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1698 -13.4439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6609 -12.7810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1822 -12.1090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3953 -12.3568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3962 -17.9647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6337 -18.7339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4389 -18.7458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6987 -17.9838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21 22 2 0 0 0 0 6 7 1 0 0 0 0 22 23 1 0 0 0 0 9 14 1 0 0 0 0 23 24 2 0 0 0 0 24 18 1 0 0 0 0 10 11 1 0 0 0 0 9 25 1 1 0 0 0 11 12 1 0 0 0 0 14 26 1 1 0 0 0 12 13 1 0 0 0 0 13 27 1 1 0 0 0 13 14 1 0 0 0 0 27 28 1 0 0 0 0 6 3 1 0 0 0 0 28 29 1 0 0 0 0 7 10 1 0 0 0 0 28 30 2 0 0 0 0 10 15 1 6 0 0 0 11 31 1 1 0 0 0 3 15 1 0 0 0 0 1 32 1 0 0 0 0 7 1 1 6 0 0 0 32 33 1 0 0 0 0 9 8 1 0 0 0 0 32 34 2 0 0 0 0 8 16 1 6 0 0 0 26 35 1 0 0 0 0 9 10 1 0 0 0 0 35 36 2 0 0 0 0 16 17 1 0 0 0 0 35 37 1 0 0 0 0 6 38 1 1 0 0 0 29 39 2 0 0 0 0 17 18 1 0 0 0 0 3 2 1 0 0 0 0 17 19 2 0 0 0 0 4 3 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 42 29 1 0 0 0 0 33 43 1 0 0 0 0 18 20 2 0 0 0 0 5 6 1 0 0 0 0 20 21 1 0 0 0 0 5 8 1 0 0 0 0 43 44 2 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 33 2 0 0 0 0 M END > CHEBI:66827 > orbiculin F > A dihydroagarofuran sesquiterpenoid that consists of dihydro-β-agarofuran substituted by acetoxy group at position 1, benzoyloxy group at position 9 and furoyloxy groups at positions 2 and 6 (the 1β,9α,2β,6α stereoisomer). Isolated from Celastrus orbiculatus, it exhibits inhibition of both NF-κB activation and nitric oxide production. > 3 > 1beta-acetoxy-9alpha-benzoyloxy-2beta,6alpha-di(3-furoyloxy)-dihydro-beta-agarofuran; (1S,2R,4S,5R,6R,7S,9R,12R)-5-acetoxy-7-(benzoyloxy)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0(1,6)]dodecane-4,12-diyl di(3-furoate) > (3R,5S,5aR,6R,7S,9R,9aS,10R)-6-(acetyloxy)-5-(benzoyloxy)-2,2,5a,9-tetramethyloctahydro-2H-3,9a-methano-1-benzoxepine-7,10-diyl difuran-3-carboxylate > C34H36O11 > 620.64300 > 620.22576 > 0 > [H][C@]12C[C@H](OC(=O)c3ccccc3)[C@]3(C)[C@@H](OC(C)=O)[C@H](C[C@@H](C)[C@@]3(OC1(C)C)[C@@H]2OC(=O)c1ccoc1)OC(=O)c1ccoc1 > InChI=1S/C34H36O11/c1-19-15-25(42-30(37)22-11-13-39-17-22)28(41-20(2)35)33(5)26(43-29(36)21-9-7-6-8-10-21)16-24-27(34(19,33)45-32(24,3)4)44-31(38)23-12-14-40-18-23/h6-14,17-19,24-28H,15-16H2,1-5H3/t19-,24-,25+,26+,27-,28+,33-,34-/m1/s1 > BRLFNCXCWAFVFC-DYQOWCLGSA-N > 8374098 > 10346948 $$$$