Molecule ID: 16083180

IUPAC Name: 2-(2,4-dihydroxyphenyl)-5-hydroxy-7-(3-methylbut-2-enoxy)-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one

Description: The molecule is a trihydroxyflavanone that is flavanone substituted by hydroxy groups at positions 5, 2' and 4', a prenyl group at position 8 and a prenyloxy group at position 7. Isolated from the roots of Sophora flavescens, it exhibits cytotoxicity towards KB epidermoid carcinoma cell line. It has a role as a metabolite and an antineoplastic agent. It is a trihydroxyflavanone and a member of 4'-hydroxyflavanones.

SMILES: CC(C)=CCOc1cc(O)c2c(c1CC=C(C)C)OC(c1ccc(O)cc1O)CC2=O

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

InChI: InChI=1S/C25H28O6/c1-14(2)5-7-18-22(30-10-9-15(3)4)12-20(28)24-21(29)13-23(31-25(18)24)17-8-6-16(26)11-19(17)27/h5-6,8-9,11-12,23,26-28H,7,10,13H2,1-4H3

Molecular Properties:
- Polar Surface Area: 96.2 Ų
- LogP: 5.8