Molecule ID: 5464386

IUPAC Name: 2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-8-yl]-1,4,8-trihydroxy-6-methoxyxanthen-9-one

Description: The molecule is a ring assembly that is a dimer obtained by coupling between 1,5,8-trihydroxy-3-methoxy-9H-xanthen-9-one and C-glycosylated 5,7,3',4'-tetrahydroxyflavone. Isolated from Swertia franchetiana, it exhibits anti-HIV activity. It has a role as a metabolite, a HIV-1 reverse transcriptase inhibitor and an EC 6.5.1.1 [DNA ligase (ATP)] inhibitor. It is a member of xanthones, a tetrahydroxyflavone, a C-glycosyl compound and a biaryl.

SMILES: COc1cc(O)c2c(=O)c3c(O)c(-c4c(O)c([C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(O)c5c(=O)cc(-c6ccc(O)c(O)c6)oc45)cc(O)c3oc2c1

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

InChI: InChI=1S/C35H28O17/c1-49-11-5-15(39)22-19(6-11)51-33-17(41)7-12(26(42)24(33)29(22)45)21-28(44)25(35-32(48)31(47)27(43)20(9-36)52-35)30(46)23-16(40)8-18(50-34(21)23)10-2-3-13(37)14(38)4-10/h2-8,20,27,31-32,35-39,41-44,46-48H,9H2,1H3/t20-,27-,31+,32-,35+/m1/s1

Molecular Properties:
- Polar Surface Area: 294.0 Ų
- LogP: 2.0