Molecule ID: 25244549

IUPAC Name: 3,5-dihydroxy-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-6-(3-methylbut-2-enyl)phenolate

Description: The molecule is a phenolate anion that is the conjugate base of xanthohumol, 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 desmethylxanthohumol.

SMILES: CC(C)=CCc1c(O)cc(O)c(C(=O)/C=C/c2ccc([O-])cc2)c1O

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

InChI: InChI=1S/C20H20O5/c1-12(2)3-9-15-17(23)11-18(24)19(20(15)25)16(22)10-6-13-4-7-14(21)8-5-13/h3-8,10-11,21,23-25H,9H2,1-2H3/p-1/b10-6+

Molecular Properties:
- Polar Surface Area: 101.0 Ų
- LogP: 5.4