Summary

IMPPAT Phytochemical identifier: IMPHY014320

Phytochemical name: 1-Methyl-4-(1,2,2-trimethylcyclopentyl)-1,4-cyclohexadiene

Synonymous chemical names:
γ-cuprenene

External chemical identifiers:
CID:14830706

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Chemical structure information

SMILES:
CC1=CCC(=CC1)C1(C)CCCC1(C)C

InChI:
InChI=1S/C15H24/c1-12-6-8-13(9-7-12)15(4)11-5-10-14(15,2)3/h6,9H,5,7-8,10-11H2,1-4H3

InChIKey:
MDJJOJZGNNCGHU-UHFFFAOYSA-N

DeepSMILES:
CC=CCC=CC6))CC)CCCC5C)C

Functional groups:
CC=C(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CCC(C2CCCC2)=CC1

Scaffold Graph/Node level:
C1CCC(C2CCCC2)CC1

Scaffold Graph level:
C1CCC(C2CCCC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Sesquiterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Cuparane sesquiterpenoids

NP-Likeness score: 2.837

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Chemical structure download