Marvin 03141315472D 37 42 0 0 1 0 999 V2000 12.1775 -8.4521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4874 -6.8517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7688 -7.2569 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.0578 -6.8360 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.0675 -6.0135 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.7860 -5.6082 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.4970 -6.0291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3566 -5.5926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6379 -5.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6283 -6.8204 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.9096 -7.2257 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.1988 -6.8048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4802 -7.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4704 -8.0326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8964 -8.0503 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.6074 -8.4712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3295 -8.0639 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.3393 -7.2413 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.7930 -4.7838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4653 -4.3059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2188 -3.5186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3937 -3.5099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1307 -4.2919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7505 -8.4354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9158 -6.3975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3450 -6.4129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0738 -5.1874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1972 -7.2719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0395 -8.4841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0305 -9.3091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7404 -9.7294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3115 -9.7138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0369 -7.6579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8748 -8.7727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6077 -7.6425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5807 -9.1719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7557 -9.1612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 18 1 0 0 0 0 5 8 1 0 0 0 0 19 20 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 19 1 0 0 0 0 6 19 1 6 0 0 0 6 7 1 0 0 0 0 14 24 2 0 0 0 0 2 7 1 0 0 0 0 11 25 1 1 0 0 0 8 9 1 0 0 0 0 18 26 1 1 0 0 0 9 10 1 0 0 0 0 5 27 1 6 0 0 0 10 11 1 0 0 0 0 2 28 2 0 0 0 0 11 12 1 0 0 0 0 17 29 1 6 0 0 0 12 13 2 0 0 0 0 29 30 1 0 0 0 0 13 14 1 0 0 0 0 30 31 1 0 0 0 0 14 1 1 0 0 0 0 30 32 2 0 0 0 0 1 15 1 0 0 0 0 4 33 1 1 0 0 0 3 33 1 1 0 0 0 11 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 15 34 1 6 0 0 0 17 18 1 0 0 0 0 10 35 1 6 0 0 0 10 18 1 0 0 0 0 36 1 1 0 0 0 0 37 1 1 0 0 0 0 M END > CHEBI:65954 > gedunin > A pentacyclic triterpenoid natural product found particularly in Azadirachta indica and Cedrela odorata. > 3 > CHEBI:67295 > Oxireno(c)phenanthro(1,2-d)pyran-3,8(3aH,4bH)-dione, 5-(acetyloxy)-1-(3-furanyl)-1,5,6,6a,7,10a,10b,11,12,12a-decahydro-4b,7,7,10a,12a-pentamethyl-,(1S,3aS,4aR,4bS,5R,6aR,10aR,10bR,12aS)-; NSC 113497; gedunine; D-homo-24-nor-17-oxachola-1,20,22-triene-3,16-dione, 7-(acetyloxy)-14,15:21,23-diepoxy-4,4,8-trimethyl-(5alpha,7alpha,13alpha,14beta,15beta,17aalpha)-; (-)-gedunin > (4aR,6R,6aS,6bR,7aS,10R,10aS,12aR,12bR)-10-(3-furyl)-4,4,6a,10a,12b-pentamethyl-3,8-dioxo-3,4,4a,5,6,6a,7a,8,10,10a,11,12,12a,12b-tetradecahydrooxireno[c]phenanthro[1,2-d]pyran-6-yl acetate > C28H34O7 > 482.56540 > 482.23045 > 0 > [H][C@@]12C[C@@H](OC(C)=O)[C@]3(C)[C@]([H])(CC[C@@]4(C)[C@@H](OC(=O)[C@H]5O[C@@]345)c3ccoc3)[C@@]1(C)C=CC(=O)C2(C)C > InChI=1S/C28H34O7/c1-15(29)33-20-13-18-24(2,3)19(30)8-10-25(18,4)17-7-11-26(5)21(16-9-12-32-14-16)34-23(31)22-28(26,35-22)27(17,20)6/h8-10,12,14,17-18,20-22H,7,11,13H2,1-6H3/t17-,18+,20-,21+,22-,25-,26+,27+,28-/m1/s1 > YJXDGWUNRYLINJ-BHAPSIHVSA-N > 2753-30-2 > 1444894 > 2753-30-2 > IND43669361 > 10661881; 10820113; 16134059; 16154614; 16989525; 17450509; 18816111; 19551731; 19955938; 19962286; 21523424; 21787243; 22709475; 23355466; 9134742; 21381696 $$$$