Marvin 10291211112D 41 45 0 0 0 0 999 V2000 2.6094 -24.4515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6670 -24.2138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8836 -23.4177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0861 -23.6280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8878 -21.7674 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8878 -22.5925 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6001 -23.0010 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6001 -21.3505 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3123 -21.7674 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3088 -22.5925 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0177 -23.0059 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7347 -22.5985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7382 -21.7735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0247 -21.3554 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3008 -23.4135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6001 -20.5254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8853 -20.1127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8853 -19.2876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1709 -20.5254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3050 -20.9421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0176 -20.5296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0134 -23.8302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4248 -24.8825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4368 -25.6878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1283 -24.4515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7286 -20.1107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7215 -19.2857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4468 -20.5172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0628 -22.5925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0966 -26.1536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8593 -26.9231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0539 -26.9351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7938 -26.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1721 -21.3568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4586 -21.7716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2571 -21.3610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4610 -22.5967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5488 -18.7999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2939 -18.0152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4685 -18.0152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2137 -18.7999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 3 1 0 0 0 0 9 20 1 1 0 0 0 5 6 1 0 0 0 0 14 21 1 1 0 0 0 5 8 1 0 0 0 0 11 22 1 1 0 0 0 6 7 1 0 0 0 0 1 23 1 0 0 0 0 9 14 1 0 0 0 0 23 24 1 0 0 0 0 10 11 1 0 0 0 0 23 25 2 0 0 0 0 11 12 1 0 0 0 0 21 26 1 0 0 0 0 12 13 1 0 0 0 0 26 27 2 0 0 0 0 13 14 1 0 0 0 0 26 28 1 0 0 0 0 6 3 1 0 0 0 0 6 29 1 1 0 0 0 24 30 1 0 0 0 0 7 10 1 0 0 0 0 10 15 1 6 0 0 0 3 15 1 0 0 0 0 7 1 1 6 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 24 2 0 0 0 0 9 8 1 0 0 0 0 5 34 1 1 0 0 0 8 16 1 6 0 0 0 34 35 1 0 0 0 0 9 10 1 0 0 0 0 35 36 1 0 0 0 0 16 17 1 0 0 0 0 35 37 2 0 0 0 0 18 38 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 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 18 1 0 0 0 0 M END > CHEBI:66829 > orbiculin H > A dihydroagarofuran sesquiterpenoid that consists of dihydro-β-agarofuran substituted by acetoxy groups at positions 1 and 8 and furoyloxy groups at positions 6 and 9 (the 1β,8β,6α,9α stereoisomer). Isolated from Celastrus orbiculatus and exhibits inhibition of both NF-κB activation and nitric oxide production. > 3 > 1beta,8beta-diacetoxy-6alpha,9alpha-di(furoyloxy)-dihydro-beta-agarofuran; (1S,2R,5S,6S,7R,8R,9R,12R)-5,8-Diacetoxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0(1,6)]dodecane-7,12-diyl di(3-furoate) > (3R,4R,5R,5aS,6S,9R,9aS,10R)-4,6-bis(acetyloxy)-2,2,5a,9-tetramethyloctahydro-2H-3,9a-methano-1-benzoxepine-5,10-diyl difuran-3-carboxylate > C29H34O11 > 558.57370 > 558.21011 > 0 > [H][C@]12[C@@H](OC(C)=O)[C@H](OC(=O)c3ccoc3)[C@]3(C)[C@H](CC[C@@H](C)[C@@]3(OC1(C)C)[C@@H]2OC(=O)c1ccoc1)OC(C)=O > InChI=1S/C29H34O11/c1-15-7-8-20(36-16(2)30)28(6)24(39-26(33)19-10-12-35-14-19)22(37-17(3)31)21-23(29(15,28)40-27(21,4)5)38-25(32)18-9-11-34-13-18/h9-15,20-24H,7-8H2,1-6H3/t15-,20+,21-,22-,23-,24+,28+,29-/m1/s1 > CVKSZMJJSHWLSE-QFRBWOKISA-N > 9100608 > 11809076 $$$$