Summary

IMPPAT Phytochemical identifier: IMPHY005739

Phytochemical name: Chelidonine

Synonymous chemical names:
chelidonine

External chemical identifiers:
CID:197810, ChEMBL:CHEMBL496867, ChEBI:31389, ZINC:ZINC000030727894, FDASRS:4UDG3LY0GT, SureChEMBL:SCHEMBL563820, MolPort-001-742-071

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Chemical structure information

SMILES:
CN1Cc2c([C@@H]3[C@H]1c1cc4OCOc4cc1C[C@@H]3O)ccc1c2OCO1

InChI:
InChI=1S/C20H19NO5/c1-21-7-13-11(2-3-15-20(13)26-9-23-15)18-14(22)4-10-5-16-17(25-8-24-16)6-12(10)19(18)21/h2-3,5-6,14,18-19,22H,4,7-9H2,1H3/t14-,18-,19+/m0/s1

InChIKey:
GHKISGDRQRSCII-ZOCIIQOWSA-N

DeepSMILES:
CNCcc[C@@H][C@H]6cccOCOc5cc9C[C@@H]%13O))))))))))))))cccc6OCO5

Functional groups:
CN(C)C, CO, c1cOCO1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1c2c(cc3c1OCO3)C1NCc3c(ccc4c3OCO4)C1CC2

Scaffold Graph/Node level:
C1OC2CC3CCC4C5CCC6OCOC6C5CNC4C3CC2O1

Scaffold Graph level:
C1CC2CC3CCC4C(CCC5C6CCCC6CCC54)C3CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Benzophenanthridine alkaloids

ClassyFire Subclass: Hexahydrobenzophenanthridine alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Isoquinoline alkaloids

NP-Likeness score: 1.494

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Chemical structure download