Summary

IMPPAT Phytochemical identifier: IMPHY002941

Phytochemical name: Chelerythrine

Synonymous chemical names:
chelerythrine, toddaline(chelerythrine)

External chemical identifiers:
CID:2703, ChEMBL:CHEMBL13045, ChEBI:78373, ZINC:ZINC000003872044, FDASRS:E3B045W6X0, SureChEMBL:SCHEMBL288915, MolPort-006-106-669

---

Chemical structure information

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

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

InChIKey:
LLEJIEBFSOEYIV-UHFFFAOYSA-N

DeepSMILES:
COccOC))cccc6c[n+]C)cc6cccc6ccOCOc5c9

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

---

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

---

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: 0.957

---

Chemical structure download