Molecule ID: 10033039

IUPAC Name: [1-[11-[2-[2,6-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-3-hydroxy-5-methylphenyl]-12,17-dihydroxy-7-methoxy-15-methyl-9-oxo-2,10-dioxatricyclo[11.4.0.03,8]heptadeca-1(13),3(8),4,6,14,16-hexaen-6-yl]-3-methylbutyl] acetate

Description: The molecule is a dibenzodioxonine isolated from the culture broth of Penicillium asperosporum that acts as an acyl-CoA:cholesterol acyltransferase inhibitor. It has a role as an antimicrobial agent, an EC 2.3.1.26 (sterol O-acyltransferase) inhibitor and a Penicillium metabolite. It is a polyphenol, an acetate ester, a lactone, an aromatic ether, a member of benzophenones and a dibenzodioxonine.

SMILES: COc1c(C(CC(C)C)OC(C)=O)ccc2c1C(=O)OC(c1cc(C)cc(O)c1C(=O)c1c(O)ccc(CC=C(C)C)c1O)C(O)c1cc(C)cc(O)c1O2

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

InChI: InChI=1S/C43H46O12/c1-20(2)9-10-25-11-13-29(45)35(37(25)48)39(50)34-27(16-22(5)18-30(34)46)42-38(49)28-17-23(6)19-31(47)40(28)54-32-14-12-26(33(15-21(3)4)53-24(7)44)41(52-8)36(32)43(51)55-42/h9,11-14,16-19,21,33,38,42,45-49H,10,15H2,1-8H3

Molecular Properties:
- Polar Surface Area: 189.0 Ų
- LogP: 8.3