Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000236

Phytochemical name: beta-Elemene

Synonymous chemical names:
Elemene, beta-, (−) β-elemene, *β-elemene, Beta-Elemene, beta elemene, belemene, (-)-beta-elemene, b -elemene, beta-elemene*, β-elemene, β-elemen, Elemene,beta-, β- elemene, β-eleme n e, beta-elemene, β- -elemene, Elemene, β, Elemene, (-)beta-, b-Elemene, beta-Elemene

External chemical identifiers:
CID:CID_6918391, ChEMBL:CHEMBL448502, ChEBI:CHEBI:62855, ZINC:ZINC000014096289, FDASRS:2QG8CX6LXD, MolPort-020-005-674

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Chemical structure information

SMILES:
C=C[C@]1(C)CC[C@H](C[C@H]1C(=C)C)C(=C)C

InChI:
InChI=1S/C15H24/c1-7-15(6)9-8-13(11(2)3)10-14(15)12(4)5/h7,13-14H,1-2,4,8-10H2,3,5-6H3/t13-,14+,15-/m1/s1

InChIKey:
OPFTUNCRGUEPRZ-QLFBSQMISA-N

DeepSMILES:
C=C[C@]C)CC[C@H]C[C@H]6C=C)C))))C=C)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCCCC1

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: Sesquiterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Elemane sesquiterpenoids

NP-Likeness score: 2.864

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Chemical structure download