Molecule ID: 51041756

IUPAC Name: (2S)-2-(3,5-dihydroxyphenyl)-8-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one

Description: The molecule is a tetrahydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5, 7, 3' and 5' and a geranyl group at position 8. Isolated from Macaranga bicolor, it exhibits inhibitory activity against breast cancer resistance protein. It has a role as a metabolite and a breast cancer resistance protein inhibitor. It is a tetrahydroxyflavanone and a member of 3'-hydroxyflavanones. It derives from a (2S)-flavanone.

SMILES: CC(C)=CCC/C(C)=C/Cc1c(O)cc(O)c2c1O[C@H](c1cc(O)cc(O)c1)CC2=O

SELFIES: [C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][C@H1][Branch1][#C][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][C][Ring1][=C][=O]

InChI: InChI=1S/C25H28O6/c1-14(2)5-4-6-15(3)7-8-19-20(28)12-21(29)24-22(30)13-23(31-25(19)24)16-9-17(26)11-18(27)10-16/h5,7,9-12,23,26-29H,4,6,8,13H2,1-3H3/b15-7+/t23-/m0/s1

Molecular Properties:
- Polar Surface Area: 107.0 Ų
- LogP: 5.8