Molecule ID: 5352099

IUPAC Name: (1S,3E,5R,7R)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)-1-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]bicyclo[3.3.1]nonane-2,4,9-trione

Description: The molecule is a member of the class of benzophenones isolated from the stem bark of Allanblackia stuhlmannii and has been shown to exhibit antileishmanial and anticholinesterase activity. It has a role as a metabolite, an apoptosis inducer, an antileishmanial agent and an EC 3.1.1.8 (cholinesterase) inhibitor. It is a member of benzophenones, a polyphenol and a bridged compound.

SMILES: C=C(C)[C@H](CC=C(C)C)C[C@@]12C[C@@H](CC=C(C)C)C(C)(C)[C@@](CC=C(C)C)(C(=O)/C(=C(/O)c3ccc(O)c(O)c3)C1=O)C2=O

SELFIES: [C][=C][Branch1][C][C][C@H1][Branch1][Branch2][C][C][=C][Branch1][C][C][C][C][C@@][C][C@@H1][Branch1][Branch2][C][C][=C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C@@][Branch1][Branch2][C][C][=C][Branch1][C][C][C][Branch2][Ring1][S][C][=Branch1][C][=O][/C][=Branch2][Ring1][Ring1][=C][Branch1][C][/O][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][Ring2][Ring1][#C][=O][C][Ring2][Ring1][P][=O]

InChI: InChI=1S/C38H50O6/c1-22(2)11-13-27(25(7)8)20-37-21-28(15-12-23(3)4)36(9,10)38(35(37)44,18-17-24(5)6)34(43)31(33(37)42)32(41)26-14-16-29(39)30(40)19-26/h11-12,14,16-17,19,27-28,39-41H,7,13,15,18,20-21H2,1-6,8-10H3/b32-31+/t27-,28-,37-,38+/m1/s1

Molecular Properties:
- Polar Surface Area: 112.0 Ų
- LogP: 10.3