Molecule ID: 10427384

IUPAC Name: 7-(3-methylbut-2-enyl)-2-[(2E)-6-methylhepta-2,5-dien-2-yl]-2,3-dihydro-1-benzofuran-5-carboxylic acid

Description: The molecule is a member of the class of benzofurans that is 2,3-dihydro-1-benzofuran substituted by a carboxy group at position 5, a prenyl group at position 7 and a 6-methylhepta-2,5-dien-2-yl group at position 2. Isolated from Myrsine seguinii, it exhibits anti-inflammatory activity. It has a role as a metabolite, an anti-inflammatory agent and an EC 4.4.1.11 (methionine gamma-lyase) inhibitor. It is a member of 1-benzofurans and a monocarboxylic acid.

SMILES: CC(C)=CC/C=C(\C)C1Cc2cc(C(=O)O)cc(CC=C(C)C)c2O1

SELFIES: [C][C][Branch1][C][C][=C][C][/C][=C][Branch1][C][\C][C][C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][Branch1][Branch2][C][C][=C][Branch1][C][C][C][=C][Ring1][=C][O][Ring1][P]

InChI: InChI=1S/C22H28O3/c1-14(2)7-6-8-16(5)20-13-18-12-19(22(23)24)11-17(21(18)25-20)10-9-15(3)4/h7-9,11-12,20H,6,10,13H2,1-5H3,(H,23,24)/b16-8+

Molecular Properties:
- Polar Surface Area: 46.5 Ų
- LogP: 6.5