Molecule ID: 185971

IUPAC Name: (1R,3R)-7-[5-hydroxy-2-(hydroxymethyl)-4-methoxynaphthalen-1-yl]-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-8-ol

Description: The molecule is an isoquinoline alkaloid that is the biaryl resulting from substitution of the hydrogen at the 7-position of (1R,3R)-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-8-ol by a 1-hydroxy-6-(hydroxymethyl)-8-methoxynaphthalen-5-yl group. It is a naphthylisoquinoline alkaloid found in Triphyophyllum peltatum. It has a role as an antimalarial and a metabolite. It is an isoquinoline alkaloid and a member of isoquinolines.

SMILES: COc1cc(CO)c(-c2ccc3c(c2O)[C@@H](C)N[C@H](C)C3)c2cccc(O)c12

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

InChI: InChI=1S/C23H25NO4/c1-12-9-14-7-8-17(23(27)20(14)13(2)24-12)21-15(11-25)10-19(28-3)22-16(21)5-4-6-18(22)26/h4-8,10,12-13,24-27H,9,11H2,1-3H3/t12-,13-/m1/s1

Molecular Properties:
- Polar Surface Area: 82.0 Ų
- LogP: 3.4