Molecule ID: 11765791

IUPAC Name: [1-[12,17-dihydroxy-11-[3-hydroxy-2-[6-hydroxy-3-(1-hydroxy-3-methylbutyl)-2-methoxybenzoyl]-5-methylphenyl]-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 EC 2.3.1.26 (sterol O-acyltransferase) inhibitor and a Penicillium metabolite. It is an acetate ester, an aromatic ether, a member of benzophenones, a dibenzodioxonine, a lactone, a polyphenol and a secondary alcohol.

SMILES: COc1c(C(O)CC(C)C)ccc(O)c1C(=O)c1c(O)cc(C)cc1C1OC(=O)c2c(ccc(C(CC(C)C)OC(C)=O)c2OC)Oc2c(O)cc(C)cc2C1O

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

InChI: InChI=1S/C44H50O13/c1-20(2)14-30(47)25-10-12-29(46)36(41(25)53-8)39(51)35-27(16-22(5)18-31(35)48)43-38(50)28-17-23(6)19-32(49)40(28)56-33-13-11-26(34(15-21(3)4)55-24(7)45)42(54-9)37(33)44(52)57-43/h10-13,16-21,30,34,38,43,46-50H,14-15H2,1-9H3

Molecular Properties:
- Polar Surface Area: 199.0 Ų
- LogP: 7.5