Molecule ID: 441063

IUPAC Name: (1R)-1-[[4-hydroxy-3-[4-[[(1S)-7-hydroxy-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]phenoxy]phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol

Description: The molecule is a benzylisoquinoline alkaloid that is berbamunine in which the methyl group is replaced with a hydrogen on one of the tetrahydroisoquinolinol rings. It has a role as a metabolite. It is a benzyltetrahydroisoquinoline, an isoquinolinol and a bisbenzylisoquinoline alkaloid. It derives from a berbamunine.

SMILES: COc1cc2c(cc1O)[C@H](Cc1ccc(Oc3cc(C[C@@H]4c5cc(O)c(OC)cc5CCN4C)ccc3O)cc1)NCC2

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

InChI: InChI=1S/C35H38N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-22-6-9-30(38)35(16-22)43-25-7-4-21(5-8-25)14-28-26-19-31(39)33(41-2)17-23(26)10-12-36-28/h4-9,16-20,28-29,36,38-40H,10-15H2,1-3H3/t28-,29+/m0/s1

Molecular Properties:
- Polar Surface Area: 104.0 Ų
- LogP: 5.6