Summary

IMPPAT Phytochemical identifier: IMPHY000027

Phytochemical name: (E)-Piperolein A

Synonymous chemical names:
piperolein a, piperoleine a, piperoleins a

External chemical identifiers:
CID:11141599, ChEMBL:CHEMBL1086887, ChEBI:174296, ZINC:ZINC000013838497

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Chemical structure information

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

InChI:
InChI=1S/C19H25NO3/c21-19(20-12-6-3-7-13-20)9-5-2-1-4-8-16-10-11-17-18(14-16)23-15-22-17/h4,8,10-11,14H,1-3,5-7,9,12-13,15H2/b8-4+

InChIKey:
MIWPBXQTBYPJEF-XBXARRHUSA-N

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

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

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Molecular scaffolds

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

Scaffold Graph/Node level:
OC(CCCCCCC1CCC2OCOC2C1)N1CCCCC1

Scaffold Graph level:
CC(CCCCCCC1CCC2CCCC2C1)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: 0.125

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Chemical structure download