Molecule ID: 54584962

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

Description: The molecule is a monomethoxyflavanone that is (2S)-flavanone substituted by a methoxy group at position 5, a hydroxy group at position 7 and a 3-hydroxy-3-methylbut-1-en-1-yl group at position 8. It has been isolated from the aerial parts of Tephrosia candida. It has a role as a metabolite and a plant metabolite. It is a monohydroxyflavanone, a monomethoxyflavanone and a tertiary alcohol. It derives from a (2S)-flavanone.

SMILES: COc1cc(O)c(/C=C\C(C)(C)O)c2c1C(=O)C[C@@H](c1ccccc1)O2

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

InChI: InChI=1S/C21H22O5/c1-21(2,24)10-9-14-15(22)11-18(25-3)19-16(23)12-17(26-20(14)19)13-7-5-4-6-8-13/h4-11,17,22,24H,12H2,1-3H3/b10-9-/t17-/m0/s1

Molecular Properties:
- Polar Surface Area: 76.0 Ų
- LogP: 2.9