Summary

IMPPAT Phytochemical identifier: IMPHY003135

Phytochemical name: Thalifendine

Synonymous chemical names:
thalifendine

External chemical identifiers:
CID:3084288, ChEMBL:CHEMBL1187148, SureChEMBL:SCHEMBL13186063

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Chemical structure information

SMILES:
COc1c(O)ccc2c1c[n+]1CCc3c(-c1c2)cc1c(c3)OCO1

InChI:
InChI=1S/C19H15NO4/c1-22-19-14-9-20-5-4-12-7-17-18(24-10-23-17)8-13(12)15(20)6-11(14)2-3-16(19)21/h2-3,6-9H,4-5,10H2,1H3/p+1

InChIKey:
OEGWOBMNQDATKP-UHFFFAOYSA-O

DeepSMILES:
COccO)cccc6c[n+]CCcc-c6c%10))cccc6)OCO5

Functional groups:
c1cOCO1, cO, cOC, c[n+](c)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c[n+]3c(cc2c1)-c1cc2c(cc1CC3)OCO2

Scaffold Graph/Node level:
C1CCC2CN3CCC4CC5OCOC5CC4C3CC2C1

Scaffold Graph level:
C1CCC2CC3C(CCC4CC5CCCC5CC43)CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Protoberberine alkaloids and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Protoberberine alkaloids, Isoquinoline alkaloids

NP-Likeness score: 1.683

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Chemical structure download