Molecule ID: 14213211

IUPAC Name: 2-[5-(3-hydroxypropyl)-1-benzofuran-2-yl]-5-methoxyphenol

Description: The molecule is a member of the class of benzofurans that is 1-benzofuran substituted by a 2-hydroxy-4-methoxyphenyl group at position 2 and a 3-hydroxypropyl group at position 5. It is a lignan derivative isolated from the roots of Krameria lappacea. It has a role as an anti-inflammatory agent, a cyclooxygenase 1 inhibitor, a cyclooxygenase 2 inhibitor, a plant metabolite and a NF-kappaB inhibitor. It is a member of benzofurans, a monomethoxybenzene, a member of phenols and a primary alcohol.

SMILES: COc1ccc(-c2cc3cc(CCCO)ccc3o2)c(O)c1

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

InChI: InChI=1S/C18H18O4/c1-21-14-5-6-15(16(20)11-14)18-10-13-9-12(3-2-8-19)4-7-17(13)22-18/h4-7,9-11,19-20H,2-3,8H2,1H3

Molecular Properties:
- Polar Surface Area: 62.8 Ų
- LogP: 3.5