Summary

IMPPAT Phytochemical identifier: IMPHY009462

Phytochemical name: Scopine

Synonymous chemical names:
scopine

External chemical identifiers:
CID:1274465, ChEMBL:CHEMBL4303435, ZINC:ZINC000021985914, SureChEMBL:SCHEMBL18577687

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Chemical structure information

SMILES:
OC1C[C@@H]2[C@@H]3[C@H]([C@H](C1)N2C)O3

InChI:
InChI=1S/C8H13NO2/c1-9-5-2-4(10)3-6(9)8-7(5)11-8/h4-8,10H,2-3H2,1H3/t4?,5-,6+,7-,8+

InChIKey:
FIMXSEMBHGTNKT-UPGAHCIJSA-N

DeepSMILES:
OCC[C@@H][C@@H][C@H][C@H]C7)N5C)))O3

Functional groups:
CN(C)C, CO, C[C@@H]1O[C@@H]1C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CC2NC(C1)C1OC21

Scaffold Graph/Node level:
C1CC2NC(C1)C1OC21

Scaffold Graph level:
C1CC2CC(C1)C1CC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Oxazinanes

ClassyFire Subclass: Morpholines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Ornithine alkaloids

NP Classifier Class: Tropane alkaloids

NP-Likeness score: 2.247

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Chemical structure download