Molecule ID: 52951627

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

Description: The molecule is a homoflavonoid glycoside that is ophioglonol substituted by a prenyl group at position 5' as well as 2-O-(beta-D-glucopyranosyl)-beta-D-glucopyranosyl and beta-D-glucopyranosyl residues at positions 7 and 4' respectively via glycosidic linkages. Isolated from the whole plants of Ophioglossum pedunculosum, it exhibits anti-HBV activity. It has a role as an anti-HBV agent and a plant metabolite. It is a homoflavonoid glycoside, a beta-D-glucoside and a hydroxy homoflavonoid. It derives from an ophioglonol.

SMILES: CC(C)=CCc1cc(-c2oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c(=O)c2CO)cc(O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

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

InChI: InChI=1S/C39H50O22/c1-13(2)3-4-14-5-15(6-19(45)35(14)60-37-32(53)29(50)26(47)21(10-41)57-37)34-17(9-40)25(46)24-18(44)7-16(8-20(24)56-34)55-39-36(31(52)28(49)23(12-43)59-39)61-38-33(54)30(51)27(48)22(11-42)58-38/h3,5-8,21-23,26-33,36-45,47-54H,4,9-12H2,1-2H3/t21-,22-,23-,26-,27-,28-,29+,30+,31+,32-,33-,36-,37+,38+,39-/m1/s1

Molecular Properties:
- Polar Surface Area: 365.0 Ų
- LogP: -1.8