delta-Elemene

delta-Elemene
Compound Structure:
Synonyms: delta-Elemene;11029-06-4;20307-84-0;(1R,2R)-delta-elemene;CHEBI:132830;Q63409802;(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
Compound ID: NMPC-739
PubChem ID:

12309449
Molecular Formula: C15H24
Canonical SMILES: CC(C)C1=CC(C(CC1)(C)C=C)C(=C)C
InChIKey: MXDMETWAEGIFOE-CABCVRRESA-N
About the compound:

Delta-elemene is a type of sesquiterpene, specifically a variant of cyclohexene. It features a unique substitution pattern on the cyclohexene ring, with isopropyl at the 1st position, isopropenyl at the 3rd, methyl at the 4th, and vinyl groups at the 4th position again, characterized as the R,R stereoisomer. This compound plays a key role as an apoptosis inducer and is also recognized as a plant metabolite. Structurally, delta-elemene is a monocyclic hydrocarbon and a cyclic olefin, belonging to the broader category of sesquiterpenes.
Properties:

Chemical and Physical Properties

Property Name

Property Value

Molecular Weight

204.35 g/mol

XLogP3-AA

5.3

Hydrogen Bond Donor Count

0

Hydrogen Bond Acceptor Count

0

Rotatable Bond Count

3

Exact Mass

204.187800766 g/mol

Monoisotopic Mass

204.187800766 g/mol

Topological Polar Surface Area

0Ų

Heavy Atom Count

15

Formal Charge

0

Complexity

293

Isotope Atom Count

0

Defined Atom Stereocenter Count

2

Undefined Atom Stereocenter Count

0

Defined Bond Stereocenter Count

0

Undefined Bond Stereocenter Count

0

Covalently-Bonded Unit Count

1

Compound Is Canonicalized

Yes

Source: PubChem
Source Species: Eugenia uniflora
Polyalthia suaveolens
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