Molecule ID: 11398079

IUPAC Name: (2S)-2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-dihydroxyphenyl]-5,7-dihydroxy-6-(2-hydroxy-3-methylbut-3-enyl)-2,3-dihydrochromen-4-one

Description: The molecule is a tetrahydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5,7, 3' and 4', a geranyl group at position 2' and a 2-hydroxy-3-methylbut-3-en-1yl group at position 6. Isolated from Macaranga tanarius, it exhibits radical scavenging activity. It has a role as a metabolite and a radical scavenger. It is a tetrahydroxyflavanone, a secondary alcohol and a member of 4'-hydroxyflavanones.

SMILES: C=C(C)C(O)Cc1c(O)cc2c(c1O)C(=O)C[C@@H](c1ccc(O)c(O)c1C/C=C(\C)CCC=C(C)C)O2

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

InChI: InChI=1S/C30H36O7/c1-16(2)7-6-8-18(5)9-10-20-19(11-12-22(31)29(20)35)26-15-25(34)28-27(37-26)14-24(33)21(30(28)36)13-23(32)17(3)4/h7,9,11-12,14,23,26,31-33,35-36H,3,6,8,10,13,15H2,1-2,4-5H3/b18-9+/t23?,26-/m0/s1

Molecular Properties:
- Polar Surface Area: 127.0 Ų
- LogP: 6.7