Molecule ID: 10509987

IUPAC Name: (1S,8R,9S,16S)-8,16-bis(4-hydroxyphenyl)-9-[(1S,8R,9S,16S)-4,6,12-trihydroxy-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaen-9-yl]-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,12-triol

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 an organic heterotetracyclic compound, a cyclic ether, a polyphenol and a stilbenoid.

SMILES: Oc1ccc([C@@H]2c3c(O)cc(O)cc3[C@H]3c4c(cc(O)cc4[C@H]2[C@@H]2c4cc(O)cc5c4[C@H](c4cc(O)cc(O)c4[C@H]2c2ccc(O)cc2)[C@@H](c2ccc(O)cc2)O5)O[C@@H]3c2ccc(O)cc2)cc1

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

InChI: InChI=1S/C56H42O12/c57-29-9-1-25(2-10-29)45-47-37(17-33(61)21-41(47)65)53-49-39(19-35(63)23-43(49)67-55(53)27-5-13-31(59)14-6-27)51(45)52-40-20-36(64)24-44-50(40)54(56(68-44)28-7-15-32(60)16-8-28)38-18-34(62)22-42(66)48(38)46(52)26-3-11-30(58)12-4-26/h1-24,45-46,51-66H/t45-,46-,51-,52-,53+,54+,55-,56-/m1/s1

Molecular Properties:
- Polar Surface Area: 221.0 Ų
- LogP: 9.1