Molecule ID: 11655056

IUPAC Name: 3-(3,4-dihydroxyphenyl)-5-hydroxy-8-(2-hydroxypropan-2-yl)-6-(3-methylbut-2-enyl)-8,9-dihydrofuro[2,3-h]chromen-4-one

Description: The molecule is a hydroxyisoflavone that is 8,9-dihydro-4H-furo[2,3-h]chromen-4-one substituted by a hydroxy group at position 5, a 3,4-dihydroxyphenyl group at position 3, a 2-hydroxypropan-2-yl group at position 8 and a prenyl group at position 6. Isolated from Millettia pachycarpa, it exhibits anti-estrogenic activity. It has a role as a metabolite and an anti-estrogen. It is a hydroxyisoflavone and a tertiary alcohol.

SMILES: CC(C)=CCc1c2c(c3occ(-c4ccc(O)c(O)c4)c(=O)c3c1O)CC(C(C)(C)O)O2

SELFIES: [C][C][Branch1][C][C][=C][C][C][=C][C][=Branch2][Ring1][P][=C][O][C][=C][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][=Branch1][C][=O][C][Ring1][#C][=C][Ring2][Ring1][Ring1][O][C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][O][O][Ring2][Ring1][#Branch2]

InChI: InChI=1S/C25H26O7/c1-12(2)5-7-14-21(28)20-22(29)16(13-6-8-17(26)18(27)9-13)11-31-24(20)15-10-19(25(3,4)30)32-23(14)15/h5-6,8-9,11,19,26-28,30H,7,10H2,1-4H3

Molecular Properties:
- Polar Surface Area: 116.0 Ų
- LogP: 4.6