Description
Dehydrobruceantinol is extracted from the seeds of Brucea javanica (L.) Merr. It tastes bitter and shows antileukemic activity.
Synonyms
Dehydrobruceantinol; 99132-99-7; (+)-Dehydrobruceantinol; NSC330518; AKOS040761589; NSC-330518; HY-135421; CS-0112731; methyl (1R,2S,3R,6R,13S,14R,15R,16S,17S)-3-[(E)-4-acetyloxy-3,4-dimethylpent-2-enoyl]oxy-11,15,16-trihydroxy-9,13-dimethyl-4,10-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadeca-8,11-diene-17-carboxylate; Picrasa-1, 15-[[4-(acetyloxy)-3,4-dimethyl-1-oxo-2-pentenyl]oxy]-13,20-epoxy-/2,11,12-trihydroxy-3,16-dioxo-, methyl ester, [11.beta.,12.alpha.,15.beta.(E)]-
IUPAC Name
methyl (1R,2S,3R,6R,13S,14R,15R,16S,17S)-3-[(E)-4-acetyloxy-3,4-dimethylpent-2-enoyl]oxy-11,15,16-trihydroxy-9,13-dimethyl-4,10-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadeca-8,11-diene-17-carboxylate
Molecular Formula
C30H36O13
Canonical SMILES
CC1=C2CC3C45COC(C4C(C(=O)O3)OC(=O)C=C(C)C(C)(C)OC(=O)C)(C(C(C5C2(C=C(C1=O)O)C)O)O)C(=O)OC
InChI
InChI=1S/C30H36O13/c1-12(27(4,5)43-14(3)31)8-18(33)42-21-23-29-11-40-30(23,26(38)39-7)24(36)20(35)22(29)28(6)10-16(32)19(34)13(2)15(28)9-17(29)41-25(21)37/h8,10,17,20-24,32,35-36H,9,11H2,1-7H3/b12-8+/t17-,20-,21-,22-,23-,24+,28+,29-,30+/m1/s1
InChIKey
MJOFLSVJDZIFKV-UUTDASJCSA-N