Mrv0541 12011411152D 43 47 0 0 0 0 999 V2000 12.8635 -11.0675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0011 -9.8299 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.1551 -9.8340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1551 -10.6591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8672 -9.4174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5792 -9.8340 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.5803 -10.6591 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.2914 -11.0684 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.0060 -10.6573 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.2893 -9.4183 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.2871 -8.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0005 -8.1788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9983 -7.3538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6649 -6.8624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4077 -6.0784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5827 -6.0806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3300 -6.8659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5718 -9.0090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5718 -11.4676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7205 -11.0699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4350 -10.6575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1495 -11.0700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4351 -9.8324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1443 -11.8936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8579 -12.3061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5735 -11.8937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5709 -11.0643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8566 -10.6555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2913 -11.8935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0057 -12.3061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0057 -13.1312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7204 -11.8937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2895 -13.5409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2891 -14.3652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0041 -14.7787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7210 -14.3618 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.7180 -13.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8910 -5.4096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2844 -10.2425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8614 -11.8926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4407 -11.0719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6937 -9.5863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9969 -9.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9 2 1 0 0 0 0 20 21 1 0 0 0 0 2 10 1 0 0 0 0 21 22 1 0 0 0 0 6 5 1 0 0 0 0 21 23 2 0 0 0 0 10 11 1 0 0 0 0 22 24 2 0 0 0 0 6 7 1 0 0 0 0 24 25 1 0 0 0 0 11 12 2 0 0 0 0 25 26 2 0 0 0 0 3 4 1 0 0 0 0 26 27 1 0 0 0 0 12 13 1 0 0 0 0 27 28 2 0 0 0 0 28 22 1 0 0 0 0 13 14 2 0 0 0 0 8 29 1 6 0 0 0 29 30 1 0 0 0 0 3 5 1 0 0 0 0 30 31 1 0 0 0 0 4 1 1 0 0 0 0 30 32 2 0 0 0 0 1 7 1 0 0 0 0 31 33 2 0 0 0 0 14 15 1 0 0 0 0 33 34 1 0 0 0 0 15 16 1 0 0 0 0 34 35 2 0 0 0 0 16 17 1 0 0 0 0 35 36 1 0 0 0 0 17 13 1 0 0 0 0 36 37 2 0 0 0 0 37 31 1 0 0 0 0 6 10 1 0 0 0 0 15 38 2 0 0 0 0 6 18 1 1 0 0 0 10 39 1 6 0 0 0 7 8 1 0 0 0 0 1 40 2 0 0 0 0 7 19 1 6 0 0 0 4 41 2 0 0 0 0 8 9 1 0 0 0 0 2 42 1 1 0 0 0 9 20 1 1 0 0 0 2 43 1 0 0 0 0 M END > CHEBI:66445 > scutebarbatine E > A diterpene alkaloid of group of neo-clerodanes isolated from the whole plants of Scutellaria barbata and has been shown to exhibit neoplastic activity. > 3 > rel-(1R,2S,3R,4R,4aS,8aR)-2-(benzoyloxy)-3-hydroxy-3,4,8a-trimethyl-8-methylidene-7-oxo-4-[(E)-2-(5-oxo-2,5-dihydrofuran-3-yl)ethenyl]decahydronaphthalen-1-yl pyridine-3-carboxylate > C33H33NO8 > 571.61700 > 571.22062 > 0 > C[C@]1(O)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2cccnc2)[C@]2(C)[C@H](CCC(=O)C2=C)[C@@]1(C)\C=C\C1=CC(=O)OC1 > InChI=1S/C33H33NO8/c1-20-24(35)12-13-25-31(2,15-14-21-17-26(36)40-19-21)33(4,39)28(42-29(37)22-9-6-5-7-10-22)27(32(20,25)3)41-30(38)23-11-8-16-34-18-23/h5-11,14-18,25,27-28,39H,1,12-13,19H2,2-4H3/b15-14+/t25-,27+,28+,31-,32+,33+/m1/s1 > QIEGXQSSMCKBHF-OUMZYSQDSA-N > 10408134 > C00031328 > 16755060 $$$$