Molecule ID: 54733285

IUPAC Name: 4-hydroxy-3-methoxy-5-methyl-6-[(E)-3-methyl-11-phenylundec-2-enyl]pyran-2-one

Description: The molecule is a member of the class of 2-pyranones that is 2H-pyran-2-one substituted by a methoxy group at position 3, a hydroxy group at position 4, a methyl group at position 5 and a (2E)-3-methyl-11-phenylundec-2-en-1-yl group at position 6. Isolated from the marine sponge of the genus Plakortis, it exhibits cytotoxicity against human promyeloid leukemic HL-60 cells. It has a role as an antineoplastic agent and an animal metabolite. It is a member of 2-pyranones, an ether and a polyketide.

SMILES: COc1c(O)c(C)c(C/C=C(\C)CCCCCCCCc2ccccc2)oc1=O

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

InChI: InChI=1S/C25H34O4/c1-19(17-18-22-20(2)23(26)24(28-3)25(27)29-22)13-9-6-4-5-7-10-14-21-15-11-8-12-16-21/h8,11-12,15-17,26H,4-7,9-10,13-14,18H2,1-3H3/b19-17+

Molecular Properties:
- Polar Surface Area: 55.8 Ų
- LogP: 7.3