1.0 2026-09-21 18:13:57 UTC 2026-09-21 18:13:57 UTC FDB116875 chelerythrine 1,2-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium C21H18NO4 348.3719 348.123583069 17,18-dimethoxy-21-methyl-5,7-dioxa-21-azapentacyclo[11.8.0.0²,¹⁰.0⁴,⁸.0¹⁴,¹⁹]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaen-21-ium chelerythrine COC1=C(OC)C2=C[N+](C)=C3C4=CC5=C(OCO5)C=C4C=CC3=C2C=C1 InChI=1S/C21H18NO4/c1-22-10-16-13(6-7-17(23-2)21(16)24-3)14-5-4-12-8-18-19(26-11-25-18)9-15(12)20(14)22/h4-10H,11H2,1-3H3/q+1 LLEJIEBFSOEYIV-UHFFFAOYSA-N belongs to the class of organic compounds known as quaternary benzophenanthridine alkaloids. These are alkaloids containing a quaternary N-demethylbenzophenanthridine skeleton, where the nitrogen atom of the phenanthridine moiety is part of four bonds. Quaternary benzophenanthridine alkaloids Organic compounds Alkaloids and derivatives Benzophenanthridine alkaloids Quaternary benzophenanthridine alkaloids Aromatic heteropolycyclic compounds Acetals Alkyl aryl ethers Anisoles Azacyclic compounds Benzodioxoles Heteroaromatic compounds Hydrocarbon derivatives Isoquinolines and derivatives Naphthalenes Organic cations Organonitrogen compounds Organopnictogen compounds Oxacyclic compounds Phenanthridines and derivatives Pyridinium derivatives Acetal Alkyl aryl ether Anisole Aromatic heteropolycyclic compound Azacycle Benzenoid Benzodioxole Benzoquinoline Ether Heteroaromatic compound Hydrocarbon derivative Isoquinoline Naphthalene Organic cation Organic nitrogen compound Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Oxacycle Phenanthridine Pyridine Pyridinium Quaternary benzophenanthridine alkaloid skeleton Quinoline Alkaloids benzophenanthridine alkaloid organic cation logp -0.13 ALOGPS logs -6.97 ALOGPS solubility 4.08e-05 g/l ALOGPS logp -0.88 ChemAxon pka_strongest_basic -4.4 ChemAxon iupac 17,18-dimethoxy-21-methyl-5,7-dioxa-21-azapentacyclo[11.8.0.0²,¹⁰.0⁴,⁸.0¹⁴,¹⁹]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaen-21-ium ChemAxon average_mass 348.3719 ChemAxon mono_mass 348.123583069 ChemAxon smiles COC1=C(OC)C2=C[N+](C)=C3C4=CC5=C(OCO5)C=C4C=CC3=C2C=C1 ChemAxon formula C21H18NO4 ChemAxon inchi InChI=1S/C21H18NO4/c1-22-10-16-13(6-7-17(23-2)21(16)24-3)14-5-4-12-8-18-19(26-11-25-18)9-15(12)20(14)22/h4-10H,11H2,1-3H3/q+1 ChemAxon inchikey LLEJIEBFSOEYIV-UHFFFAOYSA-N ChemAxon polar_surface_area 40.8 ChemAxon refractivity 97.98 ChemAxon polarizability 38.2 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 4 ChemAxon donor_count 0 ChemAxon physiological_charge 1 ChemAxon formal_charge 1 ChemAxon Specdb::MsMs 60513 Specdb::MsMs 60514 Specdb::MsMs 60515 Specdb::MsMs 116853 Specdb::MsMs 116854 Specdb::MsMs 116855