Molecule ID: 60153192

IUPAC Name: (5R)-8-(hydroxymethyl)-3-methyl-5-prop-1-en-2-yl-4,5,6,7-tetrahydro-1H-azulen-2-one

Description: The molecule is a guaiane sesquiterpenoid that is 4,5,6,7-tetrahydroazulen-2(1H)-one substituted by a hydroxymethyl group at position 8, a methyl group at position 3 and an isopropenyl group at position 5. Isolated from the roots of Wikstroemia indica, it exhibits antiinflammatory activity. It has a role as a metabolite, an EC 1.14.13.39 (nitric oxide synthase) inhibitor and an anti-inflammatory agent. It is a guaiane sesquiterpenoid and a primary alcohol.

SMILES: C=C(C)[C@@H]1CCC(CO)=C2CC(=O)C(C)=C2C1

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

InChI: InChI=1S/C15H20O2/c1-9(2)11-4-5-12(8-16)14-7-15(17)10(3)13(14)6-11/h11,16H,1,4-8H2,2-3H3/t11-/m1/s1

Molecular Properties:
- Polar Surface Area: 37.3 Ų
- LogP: 1.5