Molecule ID: 10314423

IUPAC Name: 4-[(3R,3aS,6R,6aS)-3-(4-hydroxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenol

Description: The molecule is a lignane that is the demethoxy derivative of (-)-pinoresinol. Isolated from Balanophora abbreviata, it exhibits inhibitory activity against nitric oxide synthase. It has a role as an EC 1.14.13.39 (nitric oxide synthase) inhibitor and a plant metabolite. It is a furofuran, a polyphenol, an aromatic ether and a lignan. It derives from a (-)-pinoresinol.

SMILES: COc1cc([C@@H]2OC[C@@H]3[C@H]2CO[C@H]3c2ccc(O)cc2)ccc1O

SELFIES: [C][O][C][=C][C][Branch2][Ring1][Branch2][C@@H1][O][C][C@@H1][C@H1][Ring1][Branch1][C][O][C@H1][Ring1][Branch1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=C][C][=C][Ring2][Ring1][Branch1][O]

InChI: InChI=1S/C19H20O5/c1-22-17-8-12(4-7-16(17)21)19-15-10-23-18(14(15)9-24-19)11-2-5-13(20)6-3-11/h2-8,14-15,18-21H,9-10H2,1H3/t14-,15-,18+,19+/m1/s1

Molecular Properties:
- Polar Surface Area: 68.2 Ų
- LogP: 2.3