Molecule ID: 442868

IUPAC Name: 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-8-(1-methylpyrrolidin-2-yl)chromen-4-one

Description: The molecule is a trihydroxyflavone that is flavone substituted by hydroxy groups at positions 5, 7 and 4', a methoxy group at position 6 and a 1-methylpyrrolidin-2-yl group at position 8. It has a role as a plant metabolite. It is a trihydroxyflavone, a monomethoxyflavone, a member of pyrrolidines and an alkaloid.

SMILES: COc1c(O)c(C2CCCN2C)c2oc(-c3ccc(O)cc3)cc(=O)c2c1O

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

InChI: InChI=1S/C21H21NO6/c1-22-9-3-4-13(22)16-18(25)21(27-2)19(26)17-14(24)10-15(28-20(16)17)11-5-7-12(23)8-6-11/h5-8,10,13,23,25-26H,3-4,9H2,1-2H3

Molecular Properties:
- Polar Surface Area: 99.5 Ų
- LogP: 3.0