Summary

IMPPAT Phytochemical identifier: IMPHY004217

Phytochemical name: Chavicine

Synonymous chemical names:
1-[5-(1,3-benzodioxol-5-yl)-1-oxo-2,4-pentadienyl] piperidine, chavicin, chavicine

External chemical identifiers:
CID:1548912, ChEMBL:CHEMBL1395862, ZINC:ZINC000005368587, FDASRS:95JV386FPD, SureChEMBL:SCHEMBL119081

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Chemical structure information

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

InChI:
InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2-,7-3-

InChIKey:
MXXWOMGUGJBKIW-PORYWJCVSA-N

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

Functional groups:
c/C=CC=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)N1CCCCC1

Scaffold Graph/Node level:
OC(CCCCC1CCC2OCOC2C1)N1CCCCC1

Scaffold Graph level:
CC(CCCCC1CCC2CCCC2C1)C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

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