Molecule ID: 260552

IUPAC Name: 4-hydroxy-3-[1-(1-hydroxy-3,4-dioxonaphthalen-2-yl)ethyl]naphthalene-1,2-dione

Description: The molecule is a hydroxy-1,4-naphthoquinone that is ethane in which one of the carbons is substituted by two 3-hydroxy-1,4-naphthoquinon-2-yl groups. It has a role as an EC 1.3.1.22 [3-oxo-5alpha-steroid 4-dehydrogenase (NADP(+))] inhibitor, an antipruritic drug, a metabolite and a cyclooxygenase 2 inhibitor. It is a conjugate acid of an impatienol(2-).

SMILES: CC(C1=C(O)c2ccccc2C(=O)C1=O)C1=C(O)c2ccccc2C(=O)C1=O

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

InChI: InChI=1S/C22H14O6/c1-10(15-17(23)11-6-2-4-8-13(11)19(25)21(15)27)16-18(24)12-7-3-5-9-14(12)20(26)22(16)28/h2-10,23-24H,1H3

Molecular Properties:
- Polar Surface Area: 109.0 Ų
- LogP: 2.0