Molecule ID: 25231267

IUPAC Name: (2S)-5-hydroxy-2-(7-hydroxy-2,2-dimethylchromen-6-yl)-7-methoxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one

Description: The molecule is a dihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5 and 2', a methoxy group at position 7, a prenyl group at position 8 and a 6,6-dimethyl-3,6-dihydro-2H-pyran ring fused across positions 4' and 5'. Isolated from the stem barks of Maackia amurensis, it exhibits cytotoxicity against human cancer cell lines. It has a role as a metabolite and an antineoplastic agent. It is a dihydroxyflavanone and a monomethoxyflavanone.

SMILES: COc1cc(O)c2c(c1CC=C(C)C)O[C@H](c1cc3c(cc1O)OC(C)(C)C=C3)CC2=O

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

InChI: InChI=1S/C26H28O6/c1-14(2)6-7-16-22(30-5)12-19(28)24-20(29)13-23(31-25(16)24)17-10-15-8-9-26(3,4)32-21(15)11-18(17)27/h6,8-12,23,27-28H,7,13H2,1-5H3/t23-/m0/s1

Molecular Properties:
- Polar Surface Area: 85.2 Ų
- LogP: 5.6