Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID001272

Phytochemical name: alpha-Elemene

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

External chemical identifiers:
CID:CID_80048, FDASRS:79BY281T5Y, SureChEMBL:SCHEMBL566178

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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-/m1/s1

InChIKey:
QDUJKDRUFBJYSQ-OAHLLOKOSA-N

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

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