Molecule ID: 10250876

IUPAC Name: 4-hydroxy-2-(2-hydroxypropan-2-yl)-5-(2-methylpropanoyl)-9-phenyl-2,3-dihydrofuro[2,3-f]chromen-7-one

Description: The molecule is a furanocoumarin that is 2,3-dihydro-7H-furo[2,3-f]chromen-7-one substituted by a hydroxy group at position 4, a 2-hydroxypropan-2-yl group at position 2, a 2-methylpropanoyl group at position 5 and a phenyl group at position 9. 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(c3c(-c4ccccc4)cc(=O)oc13)OC(C(C)(C)O)C2

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

InChI: InChI=1S/C24H24O6/c1-12(2)20(26)19-21(27)15-10-16(24(3,4)28)29-22(15)18-14(11-17(25)30-23(18)19)13-8-6-5-7-9-13/h5-9,11-12,16,27-28H,10H2,1-4H3

Molecular Properties:
- Polar Surface Area: 93.1 Ų
- LogP: 4.0