Elemene
(3R,4R)-4-ethenyl-4-methyl-1-propan-2-yl-3-prop-1-en-2-ylcyclohexene
Molecular Identity
Elemene
(3R,4R)-4-ethenyl-4-methyl-1-propan-2-yl-3-prop-1-en-2-ylcyclohexene
PubChem CID: 12309449
Delta-elemene is a sesquiterpene that is cyclohexene that is substituted at positions 1, 3, 4, and 4 by isopropyl, isopropenyl, methyl, and vinyl groups, respectively (the R,R stereoisomer). It has a role as an apoptosis inducer and a plant metabolite. It is a cyclic olefin, a monocyclic hydrocarbon and a sesquiterpene.
2D Structure
Properties
C15H24
Molecular Formula
204.35
Molecular Weight
g/mol
204.1878
Exact Mass
Da
5.3
XLogP
Above Lipinski threshold
0
TPSA
Good oral absorption (< 140 A²)
0
H-Bond Donors
0
H-Bond Acceptors
293
Complexity
SMILES
Canonical SMILES
SMILES: CC(C)C1=CC(C(CC1)(C)C=C)C(=C)CIsomeric SMILES
SMILES: CC(C)C1=C[C@@H]([C@@](CC1)(C)C=C)C(=C)CSynonyms(15)
11029-06-4DTXSID10149196RefChem:131677Elemenedelta-Elemene(3R-trans)-4-ethenyl-4-methyl-3-(1-methylethenyl)-1-(1-methylethyl)-cyclohexene20307-84-0(1R,2R)-delta-elemeneSCHEMBL17627747CHEBI:132830(3R,4R)-4-ethenyl-4-methyl-1-propan-2-yl-3-prop-1-en-2-ylcyclohexeneQ63409802(R,R)-1-isopropyl-4-methyl-3-(prop-1-en-2-yl)-4-vinylcyclohexene(3R,4R)-1-isopropyl-4-methyl-3-(prop-1-en-2-yl)-4-vinylcyclohexene(3R,trans)-1-isopropyl-4-methyl-3-(prop-1-en-2-yl)-4-vinylcyclohexene
Data from PubChem (NCBI)
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