Molecule ID: 10980660

IUPAC Name: (2S)-5-hydroxy-7-methoxy-8-[(E)-3-oxobut-1-enyl]-2-phenyl-2,3-dihydrochromen-4-one

Description: The molecule is a monohydroxyflavanone that is (2S)-flavanone substituted by a hydroxy group at position 5, a methoxy group at position 7 and a (1E)-3-oxobut-1-en-1-yl group at position 8. Isolated from Tephrosia toxicaria, it exhibits anti-cancerous activity. It has a role as a metabolite and an antineoplastic agent. It is a monohydroxyflavanone, a monomethoxyflavanone, a methyl ketone, an enone and an aromatic ketone. It derives from a (2S)-flavanone.

SMILES: COc1cc(O)c2c(c1/C=C/C(C)=O)O[C@H](c1ccccc1)CC2=O

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

InChI: InChI=1S/C20H18O5/c1-12(21)8-9-14-18(24-2)11-16(23)19-15(22)10-17(25-20(14)19)13-6-4-3-5-7-13/h3-9,11,17,23H,10H2,1-2H3/b9-8+/t17-/m0/s1

Molecular Properties:
- Polar Surface Area: 72.8 Ų
- LogP: 3.2