Molecule ID: 10812337

IUPAC Name: [(3S,4R,5S)-5-hydroxy-4-[(2S)-7-methoxy-4-oxo-2-phenyl-2,3-dihydrochromen-8-yl]-2,2-dimethyloxolan-3-yl] acetate

Description: The molecule is a monomethoxyflavanone that is (2S)-7-methoxyflavanone substituted at position 8 by a tetrahydrofuran ring which in turn is substituted by geminal methyl groups at position 2, an acetoxy group at position 3 and a hydroxy group at position 5. Isolated from Tephrosia purpurea, it exhibits antineoplastic activity. It has a role as an antineoplastic agent and a plant metabolite. It is a monomethoxyflavanone, an acetate ester, a member of oxolanes and a secondary alcohol.

SMILES: COc1ccc2c(c1[C@H]1[C@@H](O)OC(C)(C)[C@H]1OC(C)=O)O[C@H](c1ccccc1)CC2=O

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

InChI: InChI=1S/C24H26O7/c1-13(25)29-22-20(23(27)31-24(22,2)3)19-17(28-4)11-10-15-16(26)12-18(30-21(15)19)14-8-6-5-7-9-14/h5-11,18,20,22-23,27H,12H2,1-4H3/t18-,20+,22-,23-/m0/s1

Molecular Properties:
- Polar Surface Area: 91.3 Ų
- LogP: 2.6