Molecule ID: 71306331

IUPAC Name: 5-[(2S,3R,4S,5R)-4-[(2R,3R)-3-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-2,5-bis(4-hydroxyphenyl)oxolan-3-yl]benzene-1,3-diol

Description: The molecule is a stilbenoid isolated from the stems of Kobresia nepalensis and has been shown to exhibit inhibitory activity against topoisomerase II. It has a role as a metabolite and an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor. It is a member of 1-benzofurans, a polyphenol and a stilbenoid.

SMILES: Oc1ccc([C@H]2O[C@@H](c3ccc(O)cc3)[C@H](c3cc4c(cc3O)O[C@@H](c3ccc(O)cc3)[C@@H]4c3cc4c(cc3O)O[C@@H](c3ccc(O)cc3)[C@@H]4c3cc(O)cc(O)c3)[C@@H]2c2cc(O)cc(O)c2)cc1

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

InChI: InChI=1S/C56H44O13/c57-33-9-1-27(2-10-33)53-49(31-17-37(61)21-38(62)18-31)43-23-41(45(65)25-47(43)67-53)51-44-24-42(46(66)26-48(44)68-55(51)29-5-13-35(59)14-6-29)52-50(32-19-39(63)22-40(64)20-32)54(28-3-11-34(58)12-4-28)69-56(52)30-7-15-36(60)16-8-30/h1-26,49-66H/t49-,50+,51-,52-,53+,54-,55+,56+/m1/s1

Molecular Properties:
- Polar Surface Area: 230.0 Ų
- LogP: 8.8