Molecule ID: 44559078

IUPAC Name: (2S)-2-(3,4-dimethoxyphenyl)-8,8-dimethyl-6-(3-methylbut-2-enyl)-2,3-dihydropyrano[2,3-h]chromen-4-one

Description: The molecule is an extended flavonoid that consists of (2S)-flavanone substituted methoxy groups at positions 3' and 4', a prenyl group at position 6 and a gem-dimethylpyran ring fused across positions 7 and 8. Isolated from Lonchocarpus utilis and Lonchocarpus urucu, it acts as a NADH:ubiquinone reductase inhibitor. It has a role as an EC 1.6.5.3 [NADH:ubiquinone reductase (H(+)-translocating)] inhibitor and a plant metabolite. It is a dimethoxyflavanone, an extended flavonoid, a pyranochromane, a member of 4'-methoxyflavanones and a member of 3'-methoxyflavanones.

SMILES: COc1ccc([C@@H]2CC(=O)c3cc(CC=C(C)C)c4c(c3O2)C=CC(C)(C)O4)cc1OC

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

InChI: InChI=1S/C27H30O5/c1-16(2)7-8-18-13-20-21(28)15-23(17-9-10-22(29-5)24(14-17)30-6)31-26(20)19-11-12-27(3,4)32-25(18)19/h7,9-14,23H,8,15H2,1-6H3/t23-/m0/s1

Molecular Properties:
- Polar Surface Area: 54.0 Ų
- LogP: 5.7