Molecule ID: 14309735

IUPAC Name: (E)-1-[2,6-dihydroxy-4-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)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 4, 2' and 6', a methoxy group at position 4' and a prenyl group at position 3'. It has a role as a plant metabolite and a bone density conservation agent. It is an aromatic ether, a member of chalcones and a polyphenol. It derives from a trans-chalcone. It is a conjugate acid of a xanthogalenol(1-).

SMILES: COc1cc(O)c(C(=O)/C=C/c2ccc(O)cc2)c(O)c1CC=C(C)C

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

InChI: InChI=1S/C21H22O5/c1-13(2)4-10-16-19(26-3)12-18(24)20(21(16)25)17(23)11-7-14-5-8-15(22)9-6-14/h4-9,11-12,22,24-25H,10H2,1-3H3/b11-7+

Molecular Properties:
- Polar Surface Area: 87.0 Ų
- LogP: 5.1