beta-Gurjunene

beta-Gurjunene
Compound Structure:
Synonyms: beta-Gurjunene;(1aR,4R,4aR,7aR,7bR)-1,1,4-trimethyl-7-methylidene-2,3,4,4a,5,6,7a,7b-octahydro-1aH-cyclopropa[e]azulene;(1aR-(1aalpha,4alpha,4abeta,7abeta,7balpha))-Decahydro-1,1,4-trimethyl-7-methylene-1H-cycloprop(e)azulene
Compound ID: NMPC-671
PubChem ID:

6450812
Molecular Formula: C15H24
Canonical SMILES: CC1CCC2C(C2(C)C)C3C1CCC3=C
InChIKey: IRCZVRWQUNZGSH-DKTYCGPESA-N
About the compound:

Beta-gurjunene is a carbotricyclic compound and sesquiterpene that is decahydro-1H-cyclopropa[e]azulene which is substituted by methyl groups at positions 1, 1, and 4, and by a methylidene group at position 7 (the (1aR,4R,4aR,7aR,7bR)- stereoisomer). It has been isolated from several plant species such as Acorus calamus and Pinus peuce. It has a role as a volatile oil component, a plant metabolite and a Penicillium metabolite. It is a sesquiterpene and a carbotricyclic compound.
Properties:

Chemical and Physical Properties

Property Name

Property Value

Molecular Weight

204.35 g/mol

XLogP3-AA

4.7

Hydrogen Bond Donor Count

0

Hydrogen Bond Acceptor Count

0

Rotatable Bond Count

0

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

299

Isotope Atom Count

0

Defined Atom Stereocenter Count

5

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: Bryophyllum pinnatum
Solanum nigrum
Tithonia diversifolia
Eucalyptus tereticornis
Hyparrhenia rufa
Eugenia uniflora
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