Molecule ID: 12313091

IUPAC Name: (1S)-17-methoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-16-ol

Description: The molecule is a berberine alkaloid that is 5,8,13,13a-tetrahydro-2H,6H-[1,3]dioxolo[4,5-g]isoquinolino[3,2-a]isoquinoline carrying hydroxy and methoxy substituents at positions 9 and 10 respectively. It has a role as an anti-obesity agent and a plant metabolite. It is an organic heteropentacyclic compound, a berberine alkaloid, an aromatic ether, a member of phenols and a tertiary amino compound.

SMILES: COc1ccc2c(c1O)CN1CCc3cc4c(cc3[C@@H]1C2)OCO4

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

InChI: InChI=1S/C19H19NO4/c1-22-16-3-2-11-6-15-13-8-18-17(23-10-24-18)7-12(13)4-5-20(15)9-14(11)19(16)21/h2-3,7-8,15,21H,4-6,9-10H2,1H3/t15-/m0/s1

Molecular Properties:
- Polar Surface Area: 51.2 Ų
- LogP: 2.8