Molecule ID: 52937281

IUPAC Name: (4aR)-7-[(5S,10aR)-1,5,9-trihydroxy-3,10a-dimethyl-8-oxo-5H-xanthen-2-yl]-8,9-dihydroxy-4a,6-dimethylxanthene-1,4-dione

Description: The molecule is a biaryl that is 5',10a'-dihydro-9H,9'H-2,2'-bixanthene-5,9,9'(10aH)-trione substituted by hydroxy groups at positions 1, 1', 5', 8 and 8' and methyl groups at positions 3, 3', 10a and 10a'. Isolated from the cultures of a Hawaiian isolate of the fungus Phoma species, it exhibits antibacterial and antifungal activities. It has a role as an antibacterial agent and a fungal metabolite. It is a biaryl, a polyphenol, a polyketide and a member of xanthones.

SMILES: Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)C(O)=C1C(=O)C=C[C@H](O)[C@]1(C)O3)C(O)=C1C(=O)C=CC(=O)[C@]1(C)O2

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

InChI: InChI=1S/C30H24O10/c1-11-9-15-21(27(37)23-13(31)5-7-17(33)29(23,3)39-15)25(35)19(11)20-12(2)10-16-22(26(20)36)28(38)24-14(32)6-8-18(34)30(24,4)40-16/h5-10,17,33,35-38H,1-4H3/t17-,29-,30-/m0/s1

Molecular Properties:
- Polar Surface Area: 171.0 Ų
- LogP: 2.9