Summary

IMPPAT Phytochemical identifier: IMPHY007299

Phytochemical name: Phellandral

Synonymous chemical names:
p-menth-1-en-7-al†, phellandral

External chemical identifiers:
CID:89488, ChEBI:167401, FDASRS:O55U5SW7ZR, SureChEMBL:SCHEMBL220029

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Chemical structure information

SMILES:
O=CC1=CCC(CC1)C(C)C

InChI:
InChI=1S/C10H16O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,7-8,10H,4-6H2,1-2H3

InChIKey:
AEVLWICMAHGAMS-UHFFFAOYSA-N

DeepSMILES:
O=CC=CCCCC6))CC)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CCCCC1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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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: Sesquiterpenoids, Monoterpenoids

NP Classifier Class: Cadinane sesquiterpenoids, Menthane monoterpenoids, Monocyclic monoterpenoids

NP-Likeness score: 2.362

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Chemical structure download