Molecule ID: 11597321

IUPAC Name: 3-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-(2-hydroxy-3-methylbut-3-enyl)-6-(3-methylbut-2-enyl)chromen-4-one

Description: The molecule is a hydroxyisoflavone that is isoflavone substituted by hydroxy groups at positions 5, 7, 3' and 4', a prenyl group at position 6 and a 2-hydroxy-3-methylbut-3-enyl moiety at position 8. Isolated from the leaves of Millettia pachycarpa, it exhibits antiestrogenic activity. It has a role as a metabolite and an anti-estrogen. It is a hydroxyisoflavone and a secondary alcohol.

SMILES: C=C(C)C(O)Cc1c(O)c(CC=C(C)C)c(O)c2c(=O)c(-c3ccc(O)c(O)c3)coc12

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

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

Molecular Properties:
- Polar Surface Area: 127.0 Ų
- LogP: 5.1