Summary

IMPPAT Phytochemical identifier: IMPHY005572

Phytochemical name: Dehydronepetalactone

Synonymous chemical names:
5,9-dehydronepetalactone

External chemical identifiers:
CID:528332

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Chemical structure information

SMILES:
CC1CCc2c1c(=O)occ2C

InChI:
InChI=1S/C10H12O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h5-6H,3-4H2,1-2H3

InChIKey:
JRMIDKPHJPTJMM-UHFFFAOYSA-N

DeepSMILES:
CCCCcc5c=O)occ6C

Functional groups:
c=O, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1occc2c1CCC2

Scaffold Graph/Node level:
OC1OCCC2CCCC21

Scaffold Graph level:
CC1CCCC2CCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Pyrans

ClassyFire Subclass: Pyranones and derivatives

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Iridoids monoterpenoids

NP-Likeness score: 1.234

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Chemical structure download