Molecule ID: 25155335

IUPAC Name: (2S)-5,7-dihydroxy-2-[(2R)-8-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-5-yl]-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one

Description: The molecule is a trihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5, 7 and 4', a prenyl group at position 6 and a (2S)-2-methyl-2-(4-methylpent-3-en-1-yl)tetrahydro-2H-pyran ring fused across positions 2' and 3'. Isolated from the leaves of Macaranga tanarius, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a trihydroxyflavanone and a member of 4'-hydroxyflavanones.

SMILES: CC(C)=CCC[C@]1(C)CCc2c([C@@H]3CC(=O)c4c(cc(O)c(CC=C(C)C)c4O)O3)ccc(O)c2O1

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

InChI: InChI=1S/C30H36O6/c1-17(2)7-6-13-30(5)14-12-20-19(10-11-22(31)29(20)36-30)25-16-24(33)27-26(35-25)15-23(32)21(28(27)34)9-8-18(3)4/h7-8,10-11,15,25,31-32,34H,6,9,12-14,16H2,1-5H3/t25-,30+/m0/s1

Molecular Properties:
- Polar Surface Area: 96.2 Ų
- LogP: 7.2