Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID018237

Phytochemical name: Nepetalactone trans-cis-form

Synonymous chemical names:
Nepetalactone trans-cis-form

External chemical identifiers:
CID:CID_442430, ChEBI:CHEBI:7519, FDASRS:VZ45G6PT5C, SureChEMBL:SCHEMBL13039924, Molport-046-692-661

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Chemical structure information

SMILES:
C[C@H]1CC[C@H]2[C@H]1C(=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/t6-,8+,9-/m0/s1

InChIKey:
ZDKZHVNKFOXMND-ZQARSLAVSA-N

DeepSMILES:
C[C@H]CC[C@H][C@H]5C=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