Molecule ID: 177014

IUPAC Name: (1R,12S,13R)-13,24-dimethyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2,4(8),9,14(22),15,17(21)-hexaen-12-ol

Description: The molecule is a benzophenanthridine alkaloid that is chelidonine substituted by a methyl group at position 13. Isolated from the aerial parts of Corydalis incisa, it acts as an acetylcholinesterase inhibitor and also exhibits antineoplastic and hepatoprotective activity. It has a role as a metabolite, an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an antineoplastic agent and a hepatoprotective agent. It is a member of isoquinolines, an organic heterohexacyclic compound, a secondary alcohol, a cyclic acetal and a benzophenanthridine alkaloid. It derives from a chelidonine.

SMILES: CN1Cc2c(ccc3c2OCO3)[C@@]2(C)[C@@H](O)Cc3cc4c(cc3[C@@H]12)OCO4

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

InChI: InChI=1S/C21H21NO5/c1-21-14-3-4-15-19(27-10-24-15)13(14)8-22(2)20(21)12-7-17-16(25-9-26-17)5-11(12)6-18(21)23/h3-5,7,18,20,23H,6,8-10H2,1-2H3/t18-,20+,21-/m0/s1

Molecular Properties:
- Polar Surface Area: 60.4 Ų
- LogP: 2.7