Molecule ID: 491709

IUPAC Name: 4-[4-(2,4-dihydroxy-6-propylbenzoyl)oxy-2-hydroxy-6-propylbenzoyl]oxy-2-hydroxy-6-pentylbenzoic acid

Description: The molecule is a benzoate ester obtained by the formal condensation of the carboxy group of 4-[(2,4-dihydroxy-6-propylbenzoyl)oxy]-2-hydroxy-6-propylbenzoic acid with the 4-hydroxy group of 2,4-dihydroxy-6-pentylbenzoic acid (olivetolic acid). It is isolated from the endophytic fungi Cytonaema and acts as an inhibitor of human cytomegalovirus (hCMV) protease. It has a role as a metabolite, an antiviral agent and a protease inhibitor. It is a benzoate ester, a member of resorcinols and a monohydroxybenzoic acid. It derives from an olivetolic acid.

SMILES: CCCCCc1cc(OC(=O)c2c(O)cc(OC(=O)c3c(O)cc(O)cc3CCC)cc2CCC)cc(O)c1C(=O)O

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

InChI: InChI=1S/C32H36O10/c1-4-7-8-11-20-14-23(16-25(35)27(20)30(37)38)42-32(40)29-19(10-6-3)13-22(17-26(29)36)41-31(39)28-18(9-5-2)12-21(33)15-24(28)34/h12-17,33-36H,4-11H2,1-3H3,(H,37,38)

Molecular Properties:
- Polar Surface Area: 171.0 Ų
- LogP: 9.6