Molecule ID: 3218

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

Description: The molecule is a member of the class of dihydroxy-1,4-benzoquinones that is 2,5-dihydroxy-1,4-benzoquinone which is substituted by an undecyl group at position 3. Isolated from Lysimachia punctata and Embelia ribes, it exhibits antimicrobial, antineoplastic and inhibitory activity towards hepatitis C protease. It has a role as a hepatitis C protease inhibitor, an antimicrobial agent, an antineoplastic agent and a plant metabolite.

SMILES: CCCCCCCCCCCC1=C(O)C(=O)C=C(O)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][C][O][C][Ring1][=Branch2][=O]

InChI: InChI=1S/C17H26O4/c1-2-3-4-5-6-7-8-9-10-11-13-16(20)14(18)12-15(19)17(13)21/h12,18,21H,2-11H2,1H3

Molecular Properties:
- Polar Surface Area: 74.6 Ų
- LogP: 5.4