Molecule ID: 86289364

IUPAC Name: 3-(2,4-dihydroxyphenyl)-7-methoxy-6-(3-methylbut-2-enyl)-4-oxochromen-5-olate

Description: The molecule is a flavonoid oxoanion obtained by deprotonation of the 5-hydroxy group of 7-O-methylluteone. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 7-O-methylluteone.

SMILES: COc1cc2occ(-c3ccc([O-])cc3O)c(=O)c2c(O)c1CC=C(C)C

SELFIES: [C][O][C][=C][C][O][C][=C][Branch1][=N][C][=C][C][=C][Branch1][C][O-1][C][=C][Ring1][#Branch1][O][C][=Branch1][C][=O][C][=Ring1][#C][C][Branch1][C][O][=C][Ring2][Ring1][Ring2][C][C][=C][Branch1][C][C][C]

InChI: InChI=1S/C21H20O6/c1-11(2)4-6-14-17(26-3)9-18-19(20(14)24)21(25)15(10-27-18)13-7-5-12(22)8-16(13)23/h4-5,7-10,22-24H,6H2,1-3H3/p-1

Molecular Properties:
- Polar Surface Area: 99.0 Ų
- LogP: 4.7