Summary

IMPPAT Phytochemical identifier: IMPHY010556

Phytochemical name: Scopoline

Synonymous chemical names:
oscin, scopoline

External chemical identifiers:
CID:261184, ChEMBL:CHEMBL1394721, SureChEMBL:SCHEMBL12618459, MolPort-006-151-182

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Chemical structure information

SMILES:
CN1C2CC3CC1C(C2O)O3

InChI:
InChI=1S/C8H13NO2/c1-9-5-2-4-3-6(9)8(11-4)7(5)10/h4-8,10H,2-3H2,1H3

InChIKey:
MEGPURSNXMUDAE-UHFFFAOYSA-N

DeepSMILES:
CNCCCCC6CC7O))O5

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1C2CC3OC1CC3N2

Scaffold Graph/Node level:
C1C2CC3OC1CC3N2

Scaffold Graph level:
C1C2CC3CC1CC3C2

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Oxazepines

ClassyFire Subclass: 1,4-oxazepines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Ornithine alkaloids

NP Classifier Class: Tropane alkaloids

NP-Likeness score: 2.207

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Chemical structure download