beta-Cubebene

beta-Cubebene
Compound Structure:
Synonyms: beta-Cubebene;13744-15-5;(-)-beta-cubebene;(3as,3br,4s,7r,7ar)-7-methyl-3-methylidene-4-(propan-2-yl)octahydro-1h-cyclopenta[1,3]cyclopropa[1,2]benzene;(1R,5S,6R,7S,10R)-10-methyl-4-methylidene-7-propan-2-yltricyclo[4.4.0.01,5]decane
Compound ID: NMPC-618
PubChem ID:

93081

Molecular Formula: C15H24
Canonical SMILES: CC1CCC(C2C13C2C(=C)CC3)C(C)C
InChIKey: FSRZGYRCMPZNJF-KHMAMNHCSA-N
About the compound:

Beta-cubebene is a tricyclic sesquiterpene, a constituent of the leaf oil cubebene obtained from a variety of species of flowering plant. It has a role as a plant metabolite. It is a sesquiterpene and a carbotricyclic compound.

Properties:

Chemical and Physical Properties

Computed 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

1

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

301

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 Species: Solanum nigrum
Tithonia diversifolia
Tithonia rotundifolia
Brachystegia eurycoma
Murraya Koenigii
Pyrenacantha staudtii
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