Molecule ID: 14213219

IUPAC Name: 4-[(2S,3S)-3-(hydroxymethyl)-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]phenol

Description: The molecule is a member of the class of benzofurans that is 2,3-dihydro-1-benzofuran substituted by a hydroxymethyl group at position 3, a prop-1-en-1-yl group at position 5 and a 4-hydroxyphenyl group at position 2. 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 NF-kappaB inhibitor and a plant metabolite. It is a member of benzofurans, a member of phenols and a primary alcohol.

SMILES: C/C=C/c1ccc2c(c1)[C@@H](CO)[C@@H](c1ccc(O)cc1)O2

SELFIES: [C][/C][=C][/C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@@H1][Branch1][Ring1][C][O][C@@H1][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][Ring1][#C]

InChI: InChI=1S/C18H18O3/c1-2-3-12-4-9-17-15(10-12)16(11-19)18(21-17)13-5-7-14(20)8-6-13/h2-10,16,18-20H,11H2,1H3/b3-2+/t16-,18-/m1/s1

Molecular Properties:
- Polar Surface Area: 49.7 Ų
- LogP: 3.2