Summary

IMPPAT Phytochemical identifier: IMPHY012217

Phytochemical name: Chelerythrine chloride

Synonymous chemical names:
chelerythrine chloride

External chemical identifiers:
CID:72311, ChEMBL:CHEMBL258893, FDASRS:7IC98TZ0PZ, SureChEMBL:SCHEMBL195109, MolPort-003-983-741

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Chemical structure information

SMILES:
COc1c(OC)ccc2c1c[n+](C)c1c2ccc2c1cc1OCOc1c2.[Cl-]

InChI:
InChI=1S/C21H18NO4.ClH/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;1H/q+1;/p-1

InChIKey:
WEEFNMFMNMASJY-UHFFFAOYSA-M

DeepSMILES:
COccOC))cccc6c[n+]C)cc6cccc6ccOCOc5c9.[Cl-]

Functional groups:
[Cl-], c1cOCO1, cOC, c[n+](c)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)c[nH+]c1c3cc4c(cc3ccc21)OCO4

Scaffold Graph/Node level:
C1CCC2C(C1)CNC1C3CC4OCOC4CC3CCC21

Scaffold Graph level:
C1CC2CC3CCC4C5CCCCC5CCC4C3CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Benzophenanthridine alkaloids

ClassyFire Subclass: Quaternary benzophenanthridine alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Isoquinoline alkaloids

NP-Likeness score: 0.922

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Chemical structure download