Summary

IMPPAT Phytochemical identifier: IMPHY007559

Phytochemical name: Pipernonaline

Synonymous chemical names:
pipernonaline

External chemical identifiers:
CID:9974595, ChEMBL:CHEMBL450332, ChEBI:174598, ZINC:ZINC000014658236, SureChEMBL:SCHEMBL23728291, MolPort-006-668-470

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Chemical structure information

SMILES:
O=C(N1CCCCC1)/C=C/CCCC/C=C/c1ccc2c(c1)OCO2

InChI:
InChI=1S/C21H27NO3/c23-21(22-14-8-5-9-15-22)11-7-4-2-1-3-6-10-18-12-13-19-20(16-18)25-17-24-19/h6-7,10-13,16H,1-5,8-9,14-15,17H2/b10-6+,11-7+

InChIKey:
PKLGRWSJBLGIBF-JMQWPVDRSA-N

DeepSMILES:
O=CNCCCCC6))))))/C=C/CCCC/C=C/cccccc6)OCO5

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=CCCCCC=Cc1ccc2c(c1)OCO2)N1CCCCC1

Scaffold Graph/Node level:
OC(CCCCCCCCC1CCC2OCOC2C1)N1CCCCC1

Scaffold Graph level:
CC(CCCCCCCCC1CCC2CCCC2C1)C1CCCCC1

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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: 0.365

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Chemical structure download