Molecule ID: 71586977

IUPAC Name: (2S)-5,7-dihydroxy-2-[4-(3-methylbut-2-enoxy)phenyl]-2,3-dihydrochromen-4-one

Description: The molecule is a dihydroxyflavanone that is 5,7-dihydroxyflavanone substituted by a prenyloxy group at position 4' (the 2S stereoisomer). Isolated from Selinum vaginatum and Monotes engleri, it exhibits antifungal activity. It has a role as an antifungal agent and a plant metabolite. It is a dihydroxyflavanone, an aromatic ether and a (2S)-flavan-4-one. It derives from a (S)-naringenin.

SMILES: CC(C)=CCOc1ccc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1

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

InChI: InChI=1S/C20H20O5/c1-12(2)7-8-24-15-5-3-13(4-6-15)18-11-17(23)20-16(22)9-14(21)10-19(20)25-18/h3-7,9-10,18,21-22H,8,11H2,1-2H3/t18-/m0/s1

Molecular Properties:
- Polar Surface Area: 76.0 Ų
- LogP: 4.2