Molecule ID: 126961071

IUPAC Name: 5-hydroxy-3-methoxy-2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-6-(3-methylbut-2-enyl)phenolate

Description: The molecule is a phenolate anion that is the conjugate base of 4-O-methylxanthohumol, obtained by deprotonation of the 1-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 4-O-methylxanthohumol.

SMILES: COc1ccc(/C=C/C(=O)c2c(OC)cc([O-])c(CC=C(C)C)c2O)cc1

SELFIES: [C][O][C][=C][C][=C][Branch2][Ring1][S][/C][=C][/C][=Branch1][C][=O][C][=C][Branch1][Ring1][O][C][C][=C][Branch1][C][O-1][C][Branch1][Branch2][C][C][=C][Branch1][C][C][C][=C][Ring1][=C][O][C][=C][Ring2][Ring1][=Branch2]

InChI: InChI=1S/C22H24O5/c1-14(2)5-11-17-19(24)13-20(27-4)21(22(17)25)18(23)12-8-15-6-9-16(26-3)10-7-15/h5-10,12-13,24-25H,11H2,1-4H3/p-1/b12-8+

Molecular Properties:
- Polar Surface Area: 78.8 Ų
- LogP: 5.5