Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID004779

Phytochemical name: Sinapine

Synonymous chemical names:
sinapine, Sinapine

External chemical identifiers:
CID:CID_5280385, ChEBI:CHEBI:16353, ZINC:ZINC000001532786, FDASRS:09211A0HHL, SureChEMBL:SCHEMBL424527, MolPort-019-904-083

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Chemical structure information

SMILES:
COc1cc(/C=C/C(=O)OCC[N+](C)(C)C)cc(c1O)OC

InChI:
InChI=1S/C16H23NO5/c1-17(2,3)8-9-22-15(18)7-6-12-10-13(20-4)16(19)14(11-12)21-5/h6-7,10-11H,8-9H2,1-5H3/p+1

InChIKey:
HUJXHFRXWWGYQH-UHFFFAOYSA-O

DeepSMILES:
COccc/C=C/C=O)OCC[N+]C)C)C))))))))ccc6O))OC

Functional groups:
cOC, c/C=C/C(=O)OC, C[N+](C)(C)C, cO

Link to spectral information:
MSBNK-IPB_Halle-PB006008, MSBNK-MPI_for_Chemical_Ecology-CE000055, MSBNK-MPI_for_Chemical_Ecology-CE000053, MSBNK-MPI_for_Chemical_Ecology-CE000052, MSBNK-MPI_for_Chemical_Ecology-CE000051, MSBNK-IPB_Halle-PB006007, MSBNK-MPI_for_Chemical_Ecology-CE000054, MSBNK-IPB_Halle-PB006005, MSBNK-IPB_Halle-PB006004, MSBNK-IPB_Halle-PB000386, MSBNK-IPB_Halle-PB000385, MSBNK-IPB_Halle-PB000384, MSBNK-IPB_Halle-PB006006

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Cinnamic acids and derivatives

ClassyFire Subclass: Hydroxycinnamic acids and derivatives

NP-Likeness score: 0.857

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Chemical structure download