Molecule ID: 21592366

IUPAC Name: 2-bromo-5-[(Z)-4-(4-bromo-2-hydroxy-5-methoxyphenyl)but-2-enyl]benzene-1,3-diol

Description: The molecule is an organobromine compound that is 2-bromobenzene-1,3-diol substituted at position 5 by a (2Z)-4-(4-bromo-2-hydroxy-5-methoxyphenyl)but-2-en-1-yl group. It is isolated from the Red Sea alga Colpomenia sinuosa and exhibits cytotoxicity towards P388, A549, HT-29 and CV-1 tumor cells. It has a role as a metabolite and an antineoplastic agent. It is a polyphenol, an organobromine compound and an aromatic ether.

SMILES: COc1cc(C/C=C\Cc2cc(O)c(Br)c(O)c2)c(O)cc1Br

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

InChI: InChI=1S/C17H16Br2O4/c1-23-16-8-11(13(20)9-12(16)18)5-3-2-4-10-6-14(21)17(19)15(22)7-10/h2-3,6-9,20-22H,4-5H2,1H3/b3-2-

Molecular Properties:
- Polar Surface Area: 69.9 Ų
- LogP: 5.1