Molecule ID: 56597215

IUPAC Name: 2-[3-(4-hydroxy-3-methoxyphenyl)propyl]-5-methoxycyclohexa-2,5-diene-1,4-dione

Description: The molecule is a member of the class of 1,4-benzoquinones that is 1,4-benzoquinone which has been substituted by a methoxy group at position 5 and a 3-(4-hydroxy-3-methoxyphenyl)propyl group at position 2. It has been isolated from the stems of Combretum griffithii and has been shown to exhibit anticancer activity. It has a role as a metabolite, an antineoplastic agent and a plant metabolite. It is a member of phenols, a monomethoxybenzene and a member of 1,4-benzoquinones.

SMILES: COC1=CC(=O)C(CCCc2ccc(O)c(OC)c2)=CC1=O

SELFIES: [C][O][C][=C][C][=Branch1][C][=O][C][Branch2][Ring1][Ring1][C][C][C][C][=C][C][=C][Branch1][C][O][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2][=C][C][Ring2][Ring1][Ring1][=O]

InChI: InChI=1S/C17H18O5/c1-21-16-8-11(6-7-13(16)18)4-3-5-12-9-15(20)17(22-2)10-14(12)19/h6-10,18H,3-5H2,1-2H3

Molecular Properties:
- Polar Surface Area: 72.8 Ų
- LogP: 2.6