Molecule ID: 70678680

IUPAC Name: (E)-1-(2,4-dihydroxyphenyl)-3-(8-hydroxy-2,2-dimethylchromen-6-yl)prop-2-en-1-one

Description: The molecule is a chromenol that is 2,2-dimethyl-2H-chromen-8-ol substituted by a 3-(2,4-dihydroxyphenyl)-3-oxoprop-1-en-1-yl group at position 6 (the E-isomer). It is isolated from the stems of Erythrina abyssinica and displays moderate cytotoxic effect against human colorectal cancer cell line. It has a role as a metabolite and an antineoplastic agent. It is a member of chalcones, a member of resorcinols and a chromenol.

SMILES: CC1(C)C=Cc2cc(/C=C/C(=O)c3ccc(O)cc3O)cc(O)c2O1

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

InChI: InChI=1S/C20H18O5/c1-20(2)8-7-13-9-12(10-18(24)19(13)25-20)3-6-16(22)15-5-4-14(21)11-17(15)23/h3-11,21,23-24H,1-2H3/b6-3+

Molecular Properties:
- Polar Surface Area: 87.0 Ų
- LogP: 4.1