Molecule ID: 24970395

IUPAC Name: (2E,6Z)-13-hydroxy-1-(2-hydroxy-5-methoxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-2,6,14-triene-5,12-dione

Description: The molecule is a meroterpenoid that is hexadeca-2,6,14-triene-5,12-dione substituted by a hydroxy group at position 13, a 2-hydroxy-5-methoxy-3-methylphenyl group at position 1 and methyl groups at positions 3, 7, 11 and 15. Isolated from Halidrys siliquosa, it exhibits antibacterial and antifouling activities. It has a role as a metabolite, an antifouling biocide and an antibacterial agent. It is a meroterpenoid, a member of phenols, an aromatic ether, an enone, a secondary alcohol and a secondary alpha-hydroxy ketone.

SMILES: COc1cc(C)c(O)c(C/C=C(\C)CC(=O)/C=C(/C)CCCC(C)C(=O)C(O)C=C(C)C)c1

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

InChI: InChI=1S/C28H40O5/c1-18(2)13-26(30)28(32)21(5)10-8-9-19(3)14-24(29)15-20(4)11-12-23-17-25(33-7)16-22(6)27(23)31/h11,13-14,16-17,21,26,30-31H,8-10,12,15H2,1-7H3/b19-14-,20-11+

Molecular Properties:
- Polar Surface Area: 83.8 Ų
- LogP: 6.6