Molecule ID: 11742055

IUPAC Name: 5-hydroxy-8-(2-hydroxypropan-2-yl)-6-(2-methylpropanoyl)-4-phenylfuro[2,3-h]chromen-2-one

Description: The molecule is a furanocoumarin that is 2H-furo[2,3-h]chromen-2-one substituted by a hydroxy group at position 5, 2-hydroxypropan-2-yl group at position 8, a 2-methylpropanoyl group at position 6 and a phenyl group at position 4. Isolated from the bark of Ochrocarpos punctatus, it exhibits cytotoxicity against the A2780 ovarian cancer cell line. It has a role as a metabolite and an antineoplastic agent. It is a furanocoumarin, a member of phenols and a tertiary alcohol.

SMILES: CC(C)C(=O)c1c(O)c2c(-c3ccccc3)cc(=O)oc2c2cc(C(C)(C)O)oc12

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

InChI: InChI=1S/C24H22O6/c1-12(2)20(26)19-21(27)18-14(13-8-6-5-7-9-13)11-17(25)30-22(18)15-10-16(24(3,4)28)29-23(15)19/h5-12,27-28H,1-4H3

Molecular Properties:
- Polar Surface Area: 97.0 Ų
- LogP: 4.2