Molecule ID: 25104578

IUPAC Name: 3-(3,7-dimethylocta-1,6-dien-3-yl)-4,5,7-trihydroxynaphthalene-1,2-dione

Description: The molecule is a hydroxy-1,4-naphthoquinone that is flaviolin in which the hydrogen at position 3 is replaced by a linalyl group. It has a role as a bacterial xenobiotic metabolite. It is a member of phenols and a hydroxy-1,4-naphthoquinone. It derives from a flaviolin. It is a conjugate acid of a 3-linalylflaviolin-2-olate.

SMILES: C=CC(C)(CCC=C(C)C)C1=C(O)c2c(O)cc(O)cc2C(=O)C1=O

SELFIES: [C][=C][C][Branch1][C][C][Branch1][=Branch2][C][C][C][=C][Branch1][C][C][C][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][C][=Branch1][C][=O][C][Ring1][=C][=O]

InChI: InChI=1S/C20H22O5/c1-5-20(4,8-6-7-11(2)3)16-18(24)15-13(17(23)19(16)25)9-12(21)10-14(15)22/h5,7,9-10,21-22,24H,1,6,8H2,2-4H3

Molecular Properties:
- Polar Surface Area: 94.8 Ų
- LogP: 4.6