Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID013066

Phytochemical name: Nepetariaside

Synonymous chemical names:
nepetariaside, Nepetariaside

External chemical identifiers:
CID:CID_131752511, ChEBI:CHEBI:175434

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Chemical structure information

SMILES:
OCC1OC(OCC(C2CCC(C2C(=O)O)C)C)C(C(C1O)O)O

InChI:
InChI=1S/C16H28O8/c1-7-3-4-9(11(7)15(21)22)8(2)6-23-16-14(20)13(19)12(18)10(5-17)24-16/h7-14,16-20H,3-6H2,1-2H3,(H,21,22)

InChIKey:
NCBSGBLITRBNGW-UHFFFAOYSA-N

DeepSMILES:
OCCOCOCCCCCCC5C=O)O)))C)))))C))))CCC6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC(OCCC2CCCC2)OC1

Scaffold Graph/Node level:
C1CCC(OCCC2CCCC2)OC1

Scaffold Graph level:
C1CCC(CCCC2CCCC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene glycosides

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Iridoids monoterpenoids

NP-Likeness score: 2.094

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Chemical structure download