Summary

IMPPAT Phytochemical identifier: IMPHY012285

Phytochemical name: Nepetalactone

Synonymous chemical names:
(2) nepetalactone, (4) nepetalactone, (5) nepetalactone, epinepetalactone, nepetalactone, nepetalactone n1, nepetalactone n2

External chemical identifiers:
CID:92770, SureChEMBL:SCHEMBL4996253

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Chemical structure information

SMILES:
CC1CCC2C1C(=O)OC=C2C

InChI:
InChI=1S/C10H14O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h5-6,8-9H,3-4H2,1-2H3

InChIKey:
ZDKZHVNKFOXMND-UHFFFAOYSA-N

DeepSMILES:
CCCCCC5C=O)OC=C6C

Functional groups:
CC1=COC(=O)CC1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OC=CC2CCCC12

Scaffold Graph/Node level:
OC1OCCC2CCCC21

Scaffold Graph level:
CC1CCCC2CCCC12

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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: Monoterpenoids

NP Classifier Class: Iridoids monoterpenoids

NP-Likeness score: 2.706

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Chemical structure download