Molecule ID: 53262780

IUPAC Name: (E)-1-[2,4-dihydroxy-3-[(Z)-3-hydroxy-3-methylbut-1-enyl]-6-methoxyphenyl]-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 4', a methoxy group at position 6' and a 3-hydroxy-3-methylbut-1-en-1-yl group at position 3'. It has been isolated from the aerial parts of Tephrosia candida. It has a role as a metabolite and a plant metabolite. It is a member of chalcones, a member of resorcinols, a tertiary alcohol and a monomethoxybenzene. It derives from a trans-chalcone.

SMILES: COc1cc(O)c(/C=C\C(C)(C)O)c(O)c1C(=O)/C=C/c1ccc(O)cc1

SELFIES: [C][O][C][=C][C][Branch1][C][O][=C][Branch1][O][/C][=C][\C][Branch1][C][C][Branch1][C][C][O][C][Branch1][C][O][=C][Ring1][=C][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]

InChI: InChI=1S/C21H22O6/c1-21(2,26)11-10-15-17(24)12-18(27-3)19(20(15)25)16(23)9-6-13-4-7-14(22)8-5-13/h4-12,22,24-26H,1-3H3/b9-6+,11-10-

Molecular Properties:
- Polar Surface Area: 107.0 Ų
- LogP: 3.5