Molecule ID: 22179

IUPAC Name: (6aS)-1,10-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2,9-diol

Description: The molecule is an aporphine alkaloid that is noraporphine substituted by hydroxy groups at positions 2 and 9 and methoxy groups at positions 1 and 10. Isolated from Litsea glutinosa and Lindera chunii, exhibits inhibitory activity against HIV-1 integrase. It has a role as a metabolite and a HIV-1 integrase inhibitor. It is a member of phenols, an aromatic ether and an aporphine alkaloid. It derives from an aporphine.

SMILES: COc1cc2c(cc1O)C[C@@H]1NCCc3cc(O)c(OC)c-2c31

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

InChI: InChI=1S/C18H19NO4/c1-22-15-8-11-10(7-13(15)20)5-12-16-9(3-4-19-12)6-14(21)18(23-2)17(11)16/h6-8,12,19-21H,3-5H2,1-2H3/t12-/m0/s1

Molecular Properties:
- Polar Surface Area: 71.0 Ų
- LogP: 2.3