Molecule ID: 70678689

IUPAC Name: (E)-1-(2,4-dihydroxyphenyl)-3-[4-hydroxy-3-methoxy-5-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one

Description: The molecule is a chalcone having hydroxy substituents at positions 4, 2' and 4', a methoxy substituent at position 3 and a 3-methylbut-2-en-1-yl group at position 5. 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 an aromatic ether.

SMILES: COc1cc(/C=C/C(=O)c2ccc(O)cc2O)cc(CC=C(C)C)c1O

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

InChI: InChI=1S/C21H22O5/c1-13(2)4-6-15-10-14(11-20(26-3)21(15)25)5-9-18(23)17-8-7-16(22)12-19(17)24/h4-5,7-12,22,24-25H,6H2,1-3H3/b9-5+

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