CTI

1,2-dimethoxy-12-methyl[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium

Created:	2010-12-21
Last modified:	2024-09-27

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Chemical Details
Formal Charge	1
Atom Count	44
Chiral Atom Count	0
Bond Count	48
Aromatic Bond Count	21

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Chemical Component Summary
Name	1,2-dimethoxy-12-methyl[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium
Synonyms	chelerythrine
Systematic Name (OpenEye OEToolkits)	1,2-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium
Formula	C₂₁ H₁₈ N O₄
Molecular Weight	348.372
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O1c3c(OC1)cc2ccc4c5c(c[n+](c4c2c3)C)c(OC)c(OC)cc5
SMILES	CACTVS	3.370	COc1ccc2c3ccc4cc5OCOc5cc4c3[n+](C)cc2c1OC
SMILES	OpenEye OEToolkits	1.7.0	C[n+]1cc2c(ccc(c2OC)OC)c3c1c4cc5c(cc4cc3)OCO5
Canonical SMILES	CACTVS	3.370	COc1ccc2c3ccc4cc5OCOc5cc4c3[n+](C)cc2c1OC
Canonical SMILES	OpenEye OEToolkits	1.7.0	C[n+]1cc2c(ccc(c2OC)OC)c3c1c4cc5c(cc4cc3)OCO5
InChI	InChI	1.03	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
InChIKey	InChI	1.03	LLEJIEBFSOEYIV-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB17024
Name	Chelerythrine
Groups	investigational
Description	A benzophenanthridine alkaloid evaluated as a kinase-inhibitor.[A252982]
Synonyms	(1,3)benzodioxolo(5,6-c)phenanthridinium, 1,2-dimethoxy-12-methyl- Broussonpapyrine Chelerythrine chloride Toddaline Toddalin Chelerythrine Cheleritrine 1,2-dimethoxy-12-methyl(1,3)dioxolo)4',5':4,5)benzo(1,2-c)phenanthridinium
Categories	Alkaloids Anti-Bacterial Agents Anti-Infective Agents Antineoplastic Agents Heterocyclic Compounds, Fused-Ring Phenanthridines Protein Kinase C, antagonists & inhibitors
CAS number	34316-15-9

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
P2X purinoceptor 7	MPACCSCSDVFQYETNKVTRIQSMNYGTIKWFFHVIIFSYVCFALVSDKL...	unknown	allosteric modulator

Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682