Molecule ID: 44567057

IUPAC Name: (2S)-2-(3-hydroxy-4,5-dimethoxyphenyl)-5-[(2S)-8-hydroxy-7-methoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-5-yl]-7-methoxy-3,4-dihydro-2H-chromen-8-ol

Description: The molecule is a biflavonoid obtained by coupling of 8,3'-dihydroxy-7,4',5'-trimethoxyflavan and 8-hydroxy-7,3',4',5'-tetramethoxyflavan resulting in a bond between C-5 positions of the two chromene rings. Isolated from Muntingia calabura, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a biflavonoid, a hydroxyflavan, a polyphenol, a methoxyflavan and a ring assembly.

SMILES: COc1cc(-c2cc(OC)c(O)c3c2CC[C@@H](c2cc(OC)c(OC)c(OC)c2)O3)c2c(c1O)O[C@H](c1cc(O)c(OC)c(OC)c1)CC2

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

InChI: InChI=1S/C37H40O12/c1-41-27-16-22(20-8-10-25(48-34(20)32(27)39)18-12-24(38)36(46-6)29(13-18)43-3)23-17-28(42-2)33(40)35-21(23)9-11-26(49-35)19-14-30(44-4)37(47-7)31(15-19)45-5/h12-17,25-26,38-40H,8-11H2,1-7H3/t25-,26-/m0/s1

Molecular Properties:
- Polar Surface Area: 144.0 Ų
- LogP: 6.1