Summary

IMPPAT Phytochemical identifier: IMPHY000750

Phytochemical name: Dihydrochelerythrine

Synonymous chemical names:
dihydrochelerythrine, toddalinine(dihydrochelerythrine)

External chemical identifiers:
CID:485077, ChEMBL:CHEMBL400359, ChEBI:140672, ZINC:ZINC000004716567, SureChEMBL:SCHEMBL3864468, MolPort-000-165-434

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Chemical structure information

SMILES:
COc1c(OC)ccc2-c3c(N(Cc12)C)c1cc2OCOc2cc1cc3

InChI:
InChI=1S/C21H19NO4/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/h4-9H,10-11H2,1-3H3

InChIKey:
ALZAZMCIBRHMFF-UHFFFAOYSA-N

DeepSMILES:
COccOC))ccc-ccNCc%106))C))cccOCOc5cc9cc%13

Functional groups:
c1cOCO1, cN(C)C, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CNc1c-2ccc2cc3c(cc12)OCO3

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: Dihydrobenzophenanthridine alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Isoquinoline alkaloids

NP-Likeness score: 1.019

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Chemical structure download