Molecule ID: 171489

IUPAC Name: 2-hydroxy-5-methoxy-3-undecylcyclohexa-2,5-diene-1,4-dione

Description: The molecule is a member of the class of monohydroxy-1,4-benzoquinones that is embelin in which the hydroxy group at position 5 is replaced by a methoxy group. Isolated from Lysimachia punctata and Embelia ribes, it exhibits antileishmanial activity as well as inhibitory activity towards hepatitis C protease. It has a role as a metabolite, a hepatitis C protease inhibitor, an antileishmanial agent and an antineoplastic agent. It is an enol ether and a member of monohydroxy-1,4-benzoquinones. It derives from an embelin.

SMILES: CCCCCCCCCCCC1=C(O)C(=O)C=C(OC)C1=O

SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][=C][Branch1][C][O][C][=Branch1][C][=O][C][=C][Branch1][Ring1][O][C][C][Ring1][#Branch2][=O]

InChI: InChI=1S/C18H28O4/c1-3-4-5-6-7-8-9-10-11-12-14-17(20)15(19)13-16(22-2)18(14)21/h13,20H,3-12H2,1-2H3

Molecular Properties:
- Polar Surface Area: 63.6 Ų
- LogP: 5.7