Molecule ID: 25243247

IUPAC Name: (2R,3R)-3,7-dihydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-6,8-bis(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 3, 7 and 4' and prenyl groups at positions 6, 8 and 3'. Isolated from the roots of Lespedeza floribunda, it acts as a melanin synthesis inhibitor. It has a role as a metabolite and a melanin synthesis inhibitor. It is a member of dihydroflavonols, a trihydroxyflavanone, a secondary alpha-hydroxy ketone and a member of 4'-hydroxyflavanones. It derives from a (2S)-flavanone.

SMILES: CC(C)=CCc1cc([C@H]2Oc3c(cc(CC=C(C)C)c(O)c3CC=C(C)C)C(=O)[C@@H]2O)ccc1O

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

InChI: InChI=1S/C30H36O5/c1-17(2)7-10-20-15-22(12-14-25(20)31)29-28(34)27(33)24-16-21(11-8-18(3)4)26(32)23(30(24)35-29)13-9-19(5)6/h7-9,12,14-16,28-29,31-32,34H,10-11,13H2,1-6H3/t28-,29+/m0/s1

Molecular Properties:
- Polar Surface Area: 87.0 Ų
- LogP: 7.4