Molecule ID: 70678675

IUPAC Name: (E)-1-(2,4-dihydroxyphenyl)-3-(3,4,8-trihydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)prop-2-en-1-one

Description: The molecule is a chromenol that is 2,2-dimethyl-3,4-dihydro-2H-chromene-3,4,8-triol substituted by a 3-(2,4-dihydroxyphenyl)-3-oxoprop-1-en-1-yl moiety 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)Oc2c(O)cc(/C=C/C(=O)c3ccc(O)cc3O)cc2C(O)C1O

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

InChI: InChI=1S/C20H20O7/c1-20(2)19(26)17(25)13-7-10(8-16(24)18(13)27-20)3-6-14(22)12-5-4-11(21)9-15(12)23/h3-9,17,19,21,23-26H,1-2H3/b6-3+

Molecular Properties:
- Polar Surface Area: 127.0 Ų
- LogP: 2.1