Summary

IMPPAT Phytochemical identifier: IMPHY004135

Phytochemical name: Cyclohexene, 6-ethenyl-6-methyl-1-(1-methylethyl)-3-(1-methylethylidene)-, (S)-

Synonymous chemical names:
alpha-elemene, elemene, α, elemene,alpha-, α-elemene

External chemical identifiers:
CID:11019992, ZINC:ZINC000085664165

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Chemical structure information

SMILES:
C=C[C@@]1(C)CCC(=C(C)C)C=C1C(C)C

InChI:
InChI=1S/C15H24/c1-7-15(6)9-8-13(11(2)3)10-14(15)12(4)5/h7,10,12H,1,8-9H2,2-6H3/t15-/m0/s1

InChIKey:
QDUJKDRUFBJYSQ-HNNXBMFYSA-N

DeepSMILES:
C=C[C@@]C)CCC=CC)C))C=C6CC)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C=CCCC1

Scaffold Graph/Node level:
CC1CCCCC1

Scaffold Graph level:
CC1CCCCC1

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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: Elemane sesquiterpenoids

NP-Likeness score: 2.208

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Chemical structure download