Molecule ID: 10358776

IUPAC Name: 5-ethoxy-2-hydroxy-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 ethoxy group. Isolated from Lysimachia punctata and Embelia ribes, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is an enol ether, a member of 1,4-benzoquinones and a member of monohydroxy-1,4-benzoquinones. It derives from an embelin.

SMILES: CCCCCCCCCCCC1=C(O)C(=O)C=C(OCC)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][Ring2][O][C][C][C][Ring1][O][=O]

InChI: InChI=1S/C19H30O4/c1-3-5-6-7-8-9-10-11-12-13-15-18(21)16(20)14-17(19(15)22)23-4-2/h14,21H,3-13H2,1-2H3

Molecular Properties:
- Polar Surface Area: 63.6 Ų
- LogP: 6.1