Molecule ID: 146672233

IUPAC Name: (1R,13S,16R)-5,16-dihydroxy-13-methyl-10,14-dioxatetracyclo[11.2.1.02,11.04,9]hexadeca-2(11),4,6,8-tetraene-3,15-dione

Description: The molecule is a member of the class of xanthones that is agnestin A in which the double bond between positions 3 and 4 has been reduced and the carboxlic acid group at position 1 forms a single bond with the carbon atom at position 3 resulting in a cyclic ester. It has been isolated from the fungus Paecilomyces variotti. It has a role as a fungal metabolite. It is a member of phenols, a member of xanthones, a secondary alcohol, a gamma-lactone and an organic heterotetracyclic compound.

SMILES: C[C@@]12Cc3oc4cccc(O)c4c(=O)c3[C@@H](C(=O)O1)[C@H]2O

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

InChI: InChI=1S/C15H12O6/c1-15-5-8-10(11(13(15)18)14(19)21-15)12(17)9-6(16)3-2-4-7(9)20-8/h2-4,11,13,16,18H,5H2,1H3/t11-,13-,15+/m1/s1

Molecular Properties:
- Polar Surface Area: 93.1 Ų
- LogP: 1.0