Molecule ID: 44593449

IUPAC Name: (2S)-5,7-dihydroxy-2-(4-hydroxy-2-methoxyphenyl)-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-2,3-dihydrochromen-4-one

Description: The molecule is a trihydroxyflavanone that is (2S)-flavanone substituted by a lavandulyl group at position 8, hydroxy groups at positions 5, 7 and 4' and a methoxy group at position 2'. Isolated from the roots of Sophora flavescens and Sophora leachiana, it exhibits antineoplastic and antimalarial activity. It has a role as a metabolite, an antineoplastic agent and an antimalarial. It is a monomethoxyflavanone, a trihydroxyflavanone and a member of 4'-hydroxyflavanones. It derives from a (2S)-flavanone.

SMILES: C=C(C)[C@H](CC=C(C)C)Cc1c(O)cc(O)c2c1O[C@H](c1ccc(O)cc1OC)CC2=O

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

InChI: InChI=1S/C26H30O6/c1-14(2)6-7-16(15(3)4)10-19-20(28)12-21(29)25-22(30)13-24(32-26(19)25)18-9-8-17(27)11-23(18)31-5/h6,8-9,11-12,16,24,27-29H,3,7,10,13H2,1-2,4-5H3/t16-,24+/m1/s1

Molecular Properties:
- Polar Surface Area: 96.2 Ų
- LogP: 6.1