Summary

IMPPAT Phytochemical identifier: IMPHY005720

Phytochemical name: Piperolein B

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

External chemical identifiers:
CID:21580213, ChEMBL:CHEMBL256214, SureChEMBL:SCHEMBL15471329

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Chemical structure information

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

InChI:
InChI=1S/C21H29NO3/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/h6,10,12-13,16H,1-5,7-9,11,14-15,17H2/b10-6+

InChIKey:
FAXXHNWVMKTOFF-UXBLZVDNSA-N

DeepSMILES:
O=CNCCCCC6))))))CCCCCC/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(CCCCCCC=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: 0.158

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Chemical structure download