Summary

IMPPAT Phytochemical identifier: IMPHY010461

Phytochemical name: Sinapine (thiocyanate)

Synonymous chemical names:
sinapine thiocyanate

External chemical identifiers:
CID:73867336, FDASRS:A9SJB3RPE2, SureChEMBL:SCHEMBL9334027, MolPort-046-418-652

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Chemical structure information

SMILES:
COc1cc(C=CC(=O)OCC[N+](C)(C)C)cc(c1O)OC.[S-]C#N

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

InChIKey:
YLELSNOPYHTYTB-UHFFFAOYSA-N

DeepSMILES:
COcccC=CC=O)OCC[N+]C)C)C))))))))ccc6O))OC.[S-]C#N

Functional groups:
C[N+](C)(C)C, N#C[S-], cC=CC(=O)OC, cO, cOC

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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 Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenylpropanoids (C6-C3)

NP Classifier Class: Cinnamic acids and derivatives

NP-Likeness score: 0.645

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Chemical structure download