Molecule ID: 10624721

IUPAC Name: [(3S,4S)-4-[(2S)-7-hydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-8-yl]-2,2-dimethyloxolan-3-yl] (E)-3-phenylprop-2-enoate

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

SMILES: CC1(C)OC[C@H](c2c(O)ccc3c2O[C@H](c2ccccc2)CC3=O)[C@@H]1OC(=O)/C=C/c1ccccc1

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

InChI: InChI=1S/C30H28O6/c1-30(2)29(36-26(33)16-13-19-9-5-3-6-10-19)22(18-34-30)27-23(31)15-14-21-24(32)17-25(35-28(21)27)20-11-7-4-8-12-20/h3-16,22,25,29,31H,17-18H2,1-2H3/b16-13+/t22-,25+,29+/m1/s1

Molecular Properties:
- Polar Surface Area: 82.1 Ų
- LogP: 4.9