Molecule ID: 52937072

IUPAC Name: (1S,4aS,9aS)-1,8,9a-trihydroxy-4-methoxy-4a,6-dimethyl-1H-xanthene-2,9-dione

Description: The molecule is a member of the class of xanthones that is 4a,9a-dihydro-1H-xanthene-2,9-dione substituted by hydroxy groups at positions 1, 8 and 9a, a methoxy group at position 4 and methyl groups at positions 4a and 6 (the 1S,4aS,9aS stereoisomer). Isolated from Microdiplodia species, it exhibits antibacterial activity. It has a role as an antibacterial agent and a fungal metabolite. It is a member of xanthones, a member of phenols, an enol ether, a secondary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone.

SMILES: COC1=CC(=O)[C@@H](O)[C@@]2(O)C(=O)c3c(O)cc(C)cc3O[C@]12C

SELFIES: [C][O][C][=C][C][=Branch1][C][=O][C@@H1][Branch1][C][O][C@@][Branch1][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][O][C@][Ring2][Ring1][Ring2][Ring1][=C][C]

InChI: InChI=1S/C16H16O7/c1-7-4-8(17)12-10(5-7)23-15(2)11(22-3)6-9(18)13(19)16(15,21)14(12)20/h4-6,13,17,19,21H,1-3H3/t13-,15-,16-/m1/s1

Molecular Properties:
- Polar Surface Area: 113.0 Ų
- LogP: 0.4