Molecule ID: 16754

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

Description: The molecule is an aporphine alkaloid that is (S)-1,2,9,10-tetrahydroxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline in which the four phenolic hydrogens have been replaced by methyl groups. It has a role as a platelet aggregation inhibitor, a NF-kappaB inhibitor, an antitussive, an antibacterial agent, a muscle relaxant, an antineoplastic agent, a plant metabolite and a rat metabolite. It is an aporphine alkaloid, a polyether, an organic heterotetracyclic compound and a tertiary amino compound. It is a conjugate base of a (S)-glaucine(1+).

SMILES: COc1cc2c(cc1OC)-c1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3

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

InChI: InChI=1S/C21H25NO4/c1-22-7-6-12-9-18(25-4)21(26-5)20-14-11-17(24-3)16(23-2)10-13(14)8-15(22)19(12)20/h9-11,15H,6-8H2,1-5H3/t15-/m0/s1

Molecular Properties:
- Polar Surface Area: 40.2 Ų
- LogP: 3.4