Molecule ID: 72193667

IUPAC Name: 7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one

Description: The molecule is a C-glycosyl compound that is isoscoparin in which the hydroxyl hydrogen at position 7 is replaced by an alpha-L-rhamnosyl-(1->2)-beta-D-glucosyl moiety. It has a role as a metabolite. It is a C-glycosyl compound, a monomethoxyflavone, a dihydroxyflavone, a glycosyloxyflavone and a disaccharide derivative. It derives from an isoscoparin.

SMILES: COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc3o2)ccc1O

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

InChI: InChI=1S/C34H42O20/c1-10-22(39)26(43)30(47)33(49-10)54-32-28(45)24(41)19(9-36)53-34(32)52-17-7-16-20(13(38)6-14(50-16)11-3-4-12(37)15(5-11)48-2)25(42)21(17)31-29(46)27(44)23(40)18(8-35)51-31/h3-7,10,18-19,22-24,26-37,39-47H,8-9H2,1-2H3/t10-,18+,19+,22-,23+,24+,26+,27-,28-,29+,30+,31-,32+,33-,34+/m0/s1

Molecular Properties:
- Polar Surface Area: 324.0 Ų
- LogP: -2.7