Summary

IMPPAT Phytochemical identifier: IMPHY007269

Phytochemical name: Trichostachine

Synonymous chemical names:
1-peperylpyrrolidine, piperyline, trichostachine, trichostachine(-piperylin)

External chemical identifiers:
CID:636537, ChEMBL:CHEMBL1087296, ChEBI:9691, ZINC:ZINC000001531693, FDASRS:GV0493SM38, SureChEMBL:SCHEMBL11434813

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Chemical structure information

SMILES:
O=C(N1CCCC1)/C=C/C=C/c1ccc2c(c1)OCO2

InChI:
InChI=1S/C16H17NO3/c18-16(17-9-3-4-10-17)6-2-1-5-13-7-8-14-15(11-13)20-12-19-14/h1-2,5-8,11H,3-4,9-10,12H2/b5-1+,6-2+

InChIKey:
GQIJYUMTOUBHSH-IJIVKGSJSA-N

DeepSMILES:
O=CNCCCC5)))))/C=C/C=C/cccccc6)OCO5

Functional groups:
c/C=C/C=C/C(=O)N(C)C, c1cOCO1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=CC=Cc1ccc2c(c1)OCO2)N1CCCC1

Scaffold Graph/Node level:
OC(CCCCC1CCC2OCOC2C1)N1CCCC1

Scaffold Graph level:
CC(CCCCC1CCC2CCCC2C1)C1CCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzodioxoles

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Lysine alkaloids

NP Classifier Class: Piperidine alkaloids

NP-Likeness score: 0.149

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Chemical structure download