Molecule ID: 70697824

IUPAC Name: [(E)-3-[3-(benzoyloxymethyl)-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enyl] benzoate

Description: The molecule is a lignan that is 2,3-dihydro-1-benzofuran substituted by a (benzoyloxy)methyl group at position 3, a 4-hydroxy-3-methoxyphenyl group at position 2, a methoxy group at position 7 and a 3-(benzoyloxy)prop-1-en-1-yl group at position 5. It is isolated as a racemate from Euterpe precatoria and exhibits antiplasmodial activity. It has a role as a metabolite and an antiplasmodial drug. It is a lignan, a benzoate ester, a member of phenols, an aromatic ether and a member of 1-benzofurans.

SMILES: COc1cc(C2Oc3c(OC)cc(/C=C/COC(=O)c4ccccc4)cc3C2COC(=O)c2ccccc2)ccc1O

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

InChI: InChI=1S/C34H30O8/c1-38-29-20-25(15-16-28(29)35)31-27(21-41-34(37)24-13-7-4-8-14-24)26-18-22(19-30(39-2)32(26)42-31)10-9-17-40-33(36)23-11-5-3-6-12-23/h3-16,18-20,27,31,35H,17,21H2,1-2H3/b10-9+

Molecular Properties:
- Polar Surface Area: 101.0 Ų
- LogP: 6.4