Summary

IMPPAT Phytochemical identifier: IMPHY000489

Phytochemical name: Spilanthene

Synonymous chemical names:
spilanthene

Chemical structure information

SMILES:
OCC1OC(OC2CCC3(C(=C2C)C2OC(=O)C(C2(CC3)O)C)C)C(C(C1O)O)O

InChI:
InChI=1S/C21H32O9/c1-9-11(28-19-16(25)15(24)14(23)12(8-22)29-19)4-5-20(3)6-7-21(27)10(2)18(26)30-17(21)13(9)20/h10-12,14-17,19,22-25,27H,4-8H2,1-3H3

InChIKey:
XJIHHYMEBKDQFZ-UHFFFAOYSA-N

DeepSMILES:
OCCOCOCCCCC=C6C))COC=O)CC5CC9))O))C))))))C))))))CCC6O))O))O

Functional groups:
CC(C)=C(C)C, CO, COC(C)=O, COC(C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2CCC3CCC(OC4CCCCO4)C=C3C2O1

Scaffold Graph/Node level:
OC1CC2CCC3CCC(OC4CCCCO4)CC3C2O1

Scaffold Graph level:
CC1CC2CCC3CCC(CC4CCCCC4)CC3C2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Eudesmane sesquiterpenoids

NP-Likeness score: 2.834

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Chemical structure download