Molecule ID: 16655065

IUPAC Name: 5-hydroxy-3-propan-2-ylidene-7-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]-1-benzofuran-2-one

Description: The molecule is a member of the class of 1-benzofurans that is 1-benzofuran-2(3H)-one substituted by a hydroxy group at position 5, a propan-2-ylidene group at position 3 and a (2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl group at position 7. Isolated from Rhus chinensis, it exhibits anti-HIV activity. It has a role as a metabolite and an anti-HIV-1 agent. It is a member of 1-benzofurans, a gamma-lactone and a member of phenols.

SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/Cc1cc(O)cc2c1OC(=O)C2=C(C)C

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

InChI: InChI=1S/C31H42O3/c1-21(2)11-8-12-23(5)13-9-14-24(6)15-10-16-25(7)17-18-26-19-27(32)20-28-29(22(3)4)31(33)34-30(26)28/h11,13,15,17,19-20,32H,8-10,12,14,16,18H2,1-7H3/b23-13+,24-15+,25-17+

Molecular Properties:
- Polar Surface Area: 46.5 Ų
- LogP: 10.0