Summary

IMPPAT Phytochemical identifier: IMPHY007110

Phytochemical name: Perilla ketone

Synonymous chemical names:
1-(3-furanyl)-4-methyl-1-pentanone, perilla ketone, perillaketone

External chemical identifiers:
CID:68381, ChEMBL:CHEMBL469753, ZINC:ZINC000001580553, FDASRS:CV69S6Y94V, SureChEMBL:SCHEMBL4627614, MolPort-027-616-418

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Chemical structure information

SMILES:
CC(CCC(=O)c1cocc1)C

InChI:
InChI=1S/C10H14O2/c1-8(2)3-4-10(11)9-5-6-12-7-9/h5-8H,3-4H2,1-2H3

InChIKey:
LVHLZMUFIYAEQB-UHFFFAOYSA-N

DeepSMILES:
CCCCC=O)ccocc5))))))))C

Functional groups:
cC(C)=O, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccoc1

Scaffold Graph/Node level:
C1CCOC1

Scaffold Graph level:
C1CCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbonyl compounds

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Acyclic monoterpenoids

NP-Likeness score: 0.639

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Chemical structure download