Molecule ID: 51041990

IUPAC Name: 5,7-dihydroxy-2-[3-hydroxy-5-methoxy-2-(3-methylbut-2-enyl)phenyl]-3-methoxychromen-4-one

Description: The molecule is a trihydroxyflavone that is flavone substituted by hydroxy groups at positions 5, 7 and 3', methoxy groups at positions 3 and 5' and a prenyl group at position 2'. Isolated from Tabernaemontana macrocarpa, 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 trihydroxyflavone and a dimethoxyflavone. It derives from a flavone.

SMILES: COc1cc(O)c(CC=C(C)C)c(-c2oc3cc(O)cc(O)c3c(=O)c2OC)c1

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

InChI: InChI=1S/C22H22O7/c1-11(2)5-6-14-15(9-13(27-3)10-16(14)24)21-22(28-4)20(26)19-17(25)7-12(23)8-18(19)29-21/h5,7-10,23-25H,6H2,1-4H3

Molecular Properties:
- Polar Surface Area: 105.0 Ų
- LogP: 4.7