Summary

IMPPAT Phytochemical identifier: IMPHY015889

Phytochemical name: Perillyl acetate

Synonymous chemical names:
perilla acetate, perillaacetate, perillyl acetate, perillyl acetate <0.1

External chemical identifiers:
CID:61780, FDASRS:7P95D01XYJ, SureChEMBL:SCHEMBL1302136

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Chemical structure information

SMILES:
CC(=O)OCC1=CCC(CC1)C(=C)C

InChI:
InChI=1S/C12H18O2/c1-9(2)12-6-4-11(5-7-12)8-14-10(3)13/h4,12H,1,5-8H2,2-3H3

InChIKey:
WTXBCFKGCNWPLS-UHFFFAOYSA-N

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

Functional groups:
C=C(C)C, CC=C(C)C, COC(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: Monoterpenoids

NP Classifier Class: Menthane monoterpenoids, Monocyclic monoterpenoids

NP-Likeness score: 2.026

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Chemical structure download