Fagaronine
[CAS 41758-44-5]

Identification

• Name: Fagaronine
• Synonyms: 3,8,9-Trimethoxy-5-Methyl-Benzo[C]Phenanthridin-5-Ium-2-Ol; 3,8,9-Trimethoxy-5-Methyl-2-Benzo[C]Phenanthridin-5-Iumol; Aids002403
• Molecular Formula: C₂₁H₂₀NO₄
• Molecular Weight: 350.39
• CAS Registry Number: 41758-44-5 (52259-65-1)
• SMILES: C3=[N+](C1=C(C=CC2=C1C=C(C(=C2)O)OC)C4=C3C=C(C(=C4)OC)OC)C
• InChI: 1S/C21H19NO4/c1-22-11-13-8-19(25-3)20(26-4)9-15(13)14-6-5-12-7-17(23)18(24-2)10-16(12)21(14)22/h5-11H,1-4H3/p+1
• InChIKey: OOKZVPUCASIEBL-UHFFFAOYSA-O

References

• (1): Philip Prathipati, Ngai Ling Ma* and Thomas H. Keller. Global Bayesian Models for the Prioritization of Antitubercular Agents, J. Chem. Inf. Model., 2008, 48 (12), pp 2362–2370