Molecule ID: 439653

IUPAC Name: (1S)-1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol

Description: The molecule is the (S)-enantiomer of reticuline. It has a role as an EC 2.1.1.116 [3'-hydroxy-N-methyl-(S)-coclaurine 4'-O-methyltransferase] inhibitor. It is a conjugate base of a (S)-reticulinium(1+). It is an enantiomer of a (R)-reticuline.

SMILES: COc1ccc(C[C@H]2c3cc(O)c(OC)cc3CCN2C)cc1O

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

InChI: InChI=1S/C19H23NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11,15,21-22H,6-8H2,1-3H3/t15-/m0/s1

Molecular Properties:
- Polar Surface Area: 62.2 Ų
- LogP: 3.0