Summary

IMPPAT Phytochemical identifier: IMPHY006688

Phytochemical name: Coptisine

Synonymous chemical names:
coptisin, coptisine

External chemical identifiers:
CID:72322, ChEMBL:CHEMBL362071, ChEBI:67862, ZINC:ZINC000001709414, FDASRS:0GCL71VN14, SureChEMBL:SCHEMBL156866, MolPort-020-005-796

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Chemical structure information

SMILES:
C1Oc2c(O1)cc1-c3cc4ccc5c(c4c[n+]3CCc1c2)OCO5

InChI:
InChI=1S/C19H14NO4/c1-2-16-19(24-10-21-16)14-8-20-4-3-12-6-17-18(23-9-22-17)7-13(12)15(20)5-11(1)14/h1-2,5-8H,3-4,9-10H2/q+1

InChIKey:
XYHOBCMEDLZUMP-UHFFFAOYSA-N

DeepSMILES:
COccO5)cc-cccccccc6c[n+]%10CCc%14c%18)))))))OCO5

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1c2c(cc3c1OCO3)-c1cc3ccc4c(c3c[n+]1CC2)OCO4

Scaffold Graph/Node level:
C1OC2CC3CCN4CC5C(CCC6OCOC65)CC4C3CC2O1

Scaffold Graph level:
C1CC2CC3CCC4CC5C(CCC6CCCC65)CC4C3CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Protoberberine alkaloids and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Protoberberine alkaloids

NP-Likeness score: 1.436

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Chemical structure download