Molecule ID: 54717251

IUPAC Name: 3-[(3E,6E)-3,7-dimethyl-8-(4-methylfuran-2-yl)octa-3,6-dien-2-yl]-4-hydroxy-7-methoxychromen-2-one

Description: The molecule is a hydroxycoumarin that is 4-hydroxycoumarin substituted by a methoxy group ar position 7 and a 1,2,6-trimethyl-7-(4-methyl-2-furyl)-hepta-2(E),5(E)-dienyl moiety at position 3. Isolated from the roots of Ferula fukanensis, it inhibits production of nitric oxide (NO). It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a sesquiterpenoid, a hydroxycoumarin, an aromatic ether and a member of furans.

SMILES: COc1ccc2c(O)c(C(C)/C(C)=C/C/C=C(\C)Cc3cc(C)co3)c(=O)oc2c1

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

InChI: InChI=1S/C25H28O5/c1-15(11-20-12-16(2)14-29-20)7-6-8-17(3)18(4)23-24(26)21-10-9-19(28-5)13-22(21)30-25(23)27/h7-10,12-14,18,26H,6,11H2,1-5H3/b15-7+,17-8+

Molecular Properties:
- Polar Surface Area: 68.9 Ų
- LogP: 6.1