Molecule ID: 10476563

IUPAC Name: (2S,3R)-7-methoxy-2,3-dimethyl-3-[(E)-4-methyl-5-(4-methylfuran-2-yl)pent-3-enyl]-2H-furo[3,2-c]chromen-4-one

Description: The molecule is a furanocoumarin that is 2,3-dihydrofuro[3,2-c]coumarin substituted by a methoxy group at position 7, methyl groups at positions 2 and 3 (relatively cis configuration) and a 4-methyl-5-(4-methyl-2-furyl)-3(E)-pentenyl 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 an aromatic ether, a member of furans, a sesquiterpenoid and a furanocoumarin.

SMILES: COc1ccc2c3c(c(=O)oc2c1)[C@@](C)(CC/C=C(\C)Cc1cc(C)co1)[C@H](C)O3

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

InChI: InChI=1S/C25H28O5/c1-15(11-19-12-16(2)14-28-19)7-6-10-25(4)17(3)29-23-20-9-8-18(27-5)13-21(20)30-24(26)22(23)25/h7-9,12-14,17H,6,10-11H2,1-5H3/b15-7+/t17-,25-/m0/s1

Molecular Properties:
- Polar Surface Area: 57.9 Ų
- LogP: 5.7