Molecule ID: 23251192

IUPAC Name: (E)-1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one

Description: The molecule is a member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 2' and 4', methoxy group at positions 4 and 6' and a prenyl group at position 3'. It is a member of chalcones, an aromatic ether and a member of resorcinols. It derives from a trans-chalcone. It is a conjugate acid of a 4-O-methylxanthohumol(1-).

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][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/b12-8+

Molecular Properties:
- Polar Surface Area: 76.0 Ų
- LogP: 5.4