Molecule ID: 70697920

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

Description: The molecule is a monomethoxyflavanone that is (2S)-flavanone substituted by a methoxy group at position 5, hydroxy groups at positions 7 and 4' 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 dihydroxyflavanone, a monomethoxyflavanone, a tertiary alcohol and a member of 4'-hydroxyflavanones. It derives from a (2S)-flavanone.

SMILES: COc1cc(O)c(/C=C\C(C)(C)O)c2c1C(=O)C[C@@H](c1ccc(O)cc1)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][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][Ring1][=C]

InChI: InChI=1S/C21H22O6/c1-21(2,25)9-8-14-15(23)10-18(26-3)19-16(24)11-17(27-20(14)19)12-4-6-13(22)7-5-12/h4-10,17,22-23,25H,11H2,1-3H3/b9-8-/t17-/m0/s1

Molecular Properties:
- Polar Surface Area: 96.2 Ų
- LogP: 2.5