Molecule ID: 491708

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

Description: The molecule is a benzoate ester obtained by the formal condensation of the hydroxy group at position 4 of 4-[(2,4-dihydroxy-6-propylbenzoyl)oxy]-2-hydroxy-6-propylbenzoic acid with the carboxy 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 member of resorcinols, a benzoate ester and a monohydroxybenzoic acid. It derives from an olivetolic acid.

SMILES: CCCCCc1cc(O)cc(O)c1C(=O)Oc1cc(O)c(C(=O)Oc2cc(O)c(C(=O)O)c(CCC)c2)c(CCC)c1

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

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

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