Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID004168

Phytochemical name: Tropinone

Synonymous chemical names:
tropinone, Tropinone

External chemical identifiers:
CID:CID_79038, SureChEMBL:SCHEMBL113383, MolPort-000-724-383

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Chemical structure information

SMILES:
CN1C2CCC1CC(=O)C2

InChI:
InChI=1S/C8H13NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-7H,2-5H2,1H3

InChIKey:
QQXLDOJGLXJCSE-UHFFFAOYSA-N

DeepSMILES:
CNCCCC5CC=O)C7

Functional groups:
CC(=O)C, CN(C)C

Link to spectral information:
MSBNK-RIKEN_ReSpect-PS063503, MSBNK-RIKEN_ReSpect-PS063506, MSBNK-RIKEN_ReSpect-PS063505, MSBNK-RIKEN_ReSpect-PS063504, MSBNK-RIKEN_ReSpect-PS063501, MSBNK-RIKEN_ReSpect-PS063502, MSBNK-Keio_Univ-KO004209, MSBNK-Keio_Univ-KO004208, MSBNK-Keio_Univ-KO004207, MSBNK-Keio_Univ-KO004206, MSBNK-Keio_Univ-KO004210

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2CCC(C1)N2

Scaffold Graph/Node level:
OC1CC2CCC(C1)N2

Scaffold Graph level:
CC1CC2CCC(C1)C2

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Tropane alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Lysine alkaloids

NP Classifier Class: Piperidine alkaloids

NP-Likeness score: 0.707

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Chemical structure download