Molecule ID: 66728267

IUPAC Name: 5,7-dihydroxy-3-[4-hydroxy-3-(3-hydroxy-3-methylbutyl)phenyl]chromen-4-one

Description: The molecule is a member of the class of 7-hydroxyisoflavones that is isoflavone substituted by hydroxy groups at positions 5, 7 and 4' and a 3-hydroxy-3-methylbutyl moiety at position 3'. Isolated from the root barks of Brosimum utile, it exhibits cytotoxicity against cell lines like MCF7 (human breast carcinoma), PC3 (human prostate carcinoma), HT29 (human colon cancer) and human dermis fibroblasts. It has a role as a metabolite and an antineoplastic agent. It is a tertiary alcohol and a member of 7-hydroxyisoflavones.

SMILES: CC(C)(O)CCc1cc(-c2coc3cc(O)cc(O)c3c2=O)ccc1O

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

InChI: InChI=1S/C20H20O6/c1-20(2,25)6-5-12-7-11(3-4-15(12)22)14-10-26-17-9-13(21)8-16(23)18(17)19(14)24/h3-4,7-10,21-23,25H,5-6H2,1-2H3

Molecular Properties:
- Polar Surface Area: 107.0 Ų
- LogP: 3.2