Molecule ID: 10425993

IUPAC Name: methyl 4-hydroxy-3-(2-hydroxy-5-methoxycarbonylphenoxy)benzoate

Description: The molecule is a benzoate ester that is methyl 4-hydroxybenzoate bearing a 2-hydroxy-5-(methoxycarbonyl)phenoxy group at position 3. It is isolated from the rhizomes of Imperata cylindrica and has been found to exhibit inhibitory activity against 5-lipoxygenase. It has a role as an EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor and a plant metabolite. It is an aromatic ether, a member of phenols, a benzoate ester and a methyl ester.

SMILES: COC(=O)c1ccc(O)c(Oc2cc(C(=O)OC)ccc2O)c1

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

InChI: InChI=1S/C16H14O7/c1-21-15(19)9-3-5-11(17)13(7-9)23-14-8-10(16(20)22-2)4-6-12(14)18/h3-8,17-18H,1-2H3

Molecular Properties:
- Polar Surface Area: 102.0 Ų
- LogP: 2.4