Molecule ID: 5319493

IUPAC Name: (E)-3-(3,4-dihydroxyphenyl)-1-(4-hydroxy-2-methoxyphenyl)prop-2-en-1-one

Description: The molecule is a member of the class of chalcones that consists of trans-chalcone substituted by hydroxy groups at positions 3, 4 and 4' and a methoxy group at position 2'. Isolated from Caesalpinia sappan, it exhibits neuroprotective and cytoprotective activity. It has a role as a metabolite, an antioxidant, an anti-inflammatory agent and an anti-allergic agent. It is a member of chalcones, a member of catechols and a monomethoxybenzene. It derives from a trans-chalcone.

SMILES: COc1cc(O)ccc1C(=O)/C=C/c1ccc(O)c(O)c1

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

InChI: InChI=1S/C16H14O5/c1-21-16-9-11(17)4-5-12(16)13(18)6-2-10-3-7-14(19)15(20)8-10/h2-9,17,19-20H,1H3/b6-2+

Molecular Properties:
- Polar Surface Area: 87.0 Ų
- LogP: 2.6