Molecule ID: 54676254

IUPAC Name: 4,7-dihydroxy-3-[(3E,6E)-3,7,11-trimethyl-9-oxododeca-3,6,10-trien-2-yl]chromen-2-one

Description: The molecule is a hydroxycoumarin that is 4,7-dihydroxycoumarin substituted by a 1,2,6,10-tetramethyl-8-oxoundeca-2(E),5(E),9-trienyl moiety at position 3. Isolated from the roots of Ferula fukanensis, it exhibits inhibitory effects on the 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 and a ketone.

SMILES: CC(C)=CC(=O)C/C(C)=C/C/C=C(\C)C(C)c1c(O)c2ccc(O)cc2oc1=O

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

InChI: InChI=1S/C24H28O5/c1-14(2)11-19(26)12-15(3)7-6-8-16(4)17(5)22-23(27)20-10-9-18(25)13-21(20)29-24(22)28/h7-11,13,17,25,27H,6,12H2,1-5H3/b15-7+,16-8+

Molecular Properties:
- Polar Surface Area: 83.8 Ų
- LogP: 5.4