Molecule ID: 10341722

IUPAC Name: [(1S)-1-(6-hydroxy-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-2-yl)-3-methylbutyl] acetate

Description: The molecule is a dibenzodioxocine that is the 1'-O-acetyl derivative of penicillide. It is isolated from Penicillium purpurogenum and acts as an acyl-CoA:cholesterol acyltransferase inhibitor. It has a role as an EC 2.3.1.26 (sterol O-acyltransferase) inhibitor, an antimicrobial agent and a Penicillium metabolite. It is an aromatic ether, a lactone, a member of phenols, an acetate ester and a dibenzodioxocine. It derives from an AS-186a.

SMILES: COc1c([C@H](CC(C)C)OC(C)=O)ccc2c1C(=O)OCc1cc(C)cc(O)c1O2

SELFIES: [C][O][C][=C][Branch1][S][C@H1][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][C][=C][C][Branch1][C][C][=C][C][Branch1][C][O][=C][Ring1][Branch2][O][Ring1][#C]

InChI: InChI=1S/C23H26O7/c1-12(2)8-19(29-14(4)24)16-6-7-18-20(22(16)27-5)23(26)28-11-15-9-13(3)10-17(25)21(15)30-18/h6-7,9-10,12,19,25H,8,11H2,1-5H3/t19-/m0/s1

Molecular Properties:
- Polar Surface Area: 91.3 Ų
- LogP: 4.3