Summary

IMPPAT Phytochemical identifier: IMPHY011884

Phytochemical name: Pulegone

Synonymous chemical names:
(+) pulegone, (+)-pulegone, (r)-(+)-pulegone, +-pulegone, d-pulegone, pulegon, pulegone, pulegone c, pulegoneb

External chemical identifiers:
CID:442495, ChEMBL:CHEMBL2924219, ChEBI:35596, ZINC:ZINC000005735752, FDASRS:4LF2673R3G, SureChEMBL:SCHEMBL38305, MolPort-001-793-332

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Chemical structure information

SMILES:
C[C@@H]1CCC(=C(C)C)C(=O)C1

InChI:
InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h8H,4-6H2,1-3H3/t8-/m1/s1

InChIKey:
NZGWDASTMWDZIW-MRVPVSSYSA-N

DeepSMILES:
C[C@@H]CCC=CC)C))C=O)C6

Functional groups:
CC(=O)C(C)=C(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCCCC1=O

Scaffold Graph/Node level:
CC1CCCCC1O

Scaffold Graph level:
CC1CCCCC1C

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Monoterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Menthane monoterpenoids, Monocyclic monoterpenoids

NP-Likeness score: 1.513

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Chemical structure download