Summary

IMPPAT Phytochemical identifier: IMPHY010894

Phytochemical name: 1-[(8E)-9-(3,4-methylenedioxyphenyl)-8-nonenoyl]pyrrolidine

Synonymous chemical names:
tricholein

External chemical identifiers:
CID:21580214, ChEMBL:CHEMBL1669577, ChEBI:70097, ZINC:ZINC000013838489, SureChEMBL:SCHEMBL3963333

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Chemical structure information

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

InChI:
InChI=1S/C20H27NO3/c22-20(21-13-7-8-14-21)10-6-4-2-1-3-5-9-17-11-12-18-19(15-17)24-16-23-18/h5,9,11-12,15H,1-4,6-8,10,13-14,16H2/b9-5+

InChIKey:
VBHDFZGBKBFFDM-WEVVVXLNSA-N

DeepSMILES:
O=CNCCCC5)))))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)N1CCCC1

Scaffold Graph/Node level:
OC(CCCCCCCCC1CCC2OCOC2C1)N1CCCC1

Scaffold Graph level:
CC(CCCCCCCCC1CCC2CCCC2C1)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: 0.179

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Chemical structure download