Molecule ID: 25224569

IUPAC Name: (2S)-2-[2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]-5,7-dihydroxy-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 7, prenyl groups at positions 8 and 3' 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.

SMILES: CC(C)=CCc1cc([C@@H]2CC(=O)c3c(O)cc(O)c(CC=C(C)C)c3O2)cc2c1OC(C)(C)C=C2

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

InChI: InChI=1S/C30H34O5/c1-17(2)7-9-19-13-21(14-20-11-12-30(5,6)35-28(19)20)26-16-25(33)27-24(32)15-23(31)22(29(27)34-26)10-8-18(3)4/h7-8,11-15,26,31-32H,9-10,16H2,1-6H3/t26-/m0/s1

Molecular Properties:
- Polar Surface Area: 76.0 Ų
- LogP: 7.5