Molecule ID: 129834614

IUPAC Name: 4-(2,4,7-trioxabicyclo[4.1.0]heptan-3-yl)phenol

Description: The molecule is a cyclic acetal resulting from the formal condensation of the aldehydic group of p-hydroxybenzaldehyde with the hydroxy groups of 1,2-epoxypropane-1,3-diol. Isolated from Pestalotiopsis mangiferae, an endophytic fungus associated with the mango (Mangifera indica), it shows potent antibacterial and antifungal activity against E. coli, Bacillus subtilis, Klebsiella pneumoniae, Micrococcus luteus, Pseudomonas aeruginosa and Candida albicans. It has a role as an antifungal agent and a fungal metabolite. It is an oxabicycloalkane, a member of phenols, a cyclic acetal and an epoxide.

SMILES: Oc1ccc(C2OCC3OC3O2)cc1

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

InChI: InChI=1S/C10H10O4/c11-7-3-1-6(2-4-7)9-12-5-8-10(13-8)14-9/h1-4,8-11H,5H2

Molecular Properties:
- Polar Surface Area: 51.2 Ų
- LogP: 0.8