Molecule ID: 125307958

IUPAC Name: [(S)-(2-formyl-3,4-dimethoxyphenyl)-[(5R)-4-hydroxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl] acetate

Description: The molecule is a benzylisoquinoline alkaloid that is 8-hydroxy-2-methyl-6,7-methylenedioxy-1,2,3,4-tetrahydroisoquinoline which is substituted at the 1-pro-R position by an (acetyloxy)(2-formyl-3,4-dimethoxyphenyl)methyl group. An intermediate in the biosynthesis of noscarpine in the opium poppy, Papaver somniferum. It has a role as a plant metabolite. It is a benzylisoquinoline alkaloid, a cyclic acetal, an acetate ester, a phenol, a member of benzaldehydes, an organic heterotricyclic compound and a tertiary amino compound.

SMILES: COc1ccc([C@H](OC(C)=O)[C@H]2c3c(cc4c(c3O)OCO4)CCN2C)c(C=O)c1OC

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

InChI: InChI=1S/C23H25NO8/c1-12(26)32-22(14-5-6-16(28-3)21(29-4)15(14)10-25)19-18-13(7-8-24(19)2)9-17-23(20(18)27)31-11-30-17/h5-6,9-10,19,22,27H,7-8,11H2,1-4H3/t19-,22+/m1/s1

Molecular Properties:
- Polar Surface Area: 104.0 Ų
- LogP: 2.1