NP-MRD: Showing NP-Card for (+)-beta-Selinene (NP0044934)

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Record Information

Version

2.0

Created at

2022-03-10 18:51:23 UTC

Updated at

2022-03-10 22:16:19 UTC

NP-MRD ID

NP0044934

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-beta-Selinene

Description

(+)-Beta-Selinene or beta-Selinene, also known as beta-eudesmene or b-selinene, belongs to the class of organic compounds known as eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids. These are sesquiterpenoids with a structure based on the eudesmane skeleton. Sesquiterpenoides are terpenes that contain 15 carbon atoms and are comprised of three isoprene units. The biosynthesis of sesquiterpenes is known to occur mainly through the mevalonic acid pathway (MVA), in the cytosol. However, recent studies have found evidence of pathway crosstalk with the methyl-eritritol-phosphate (MEP) pathway in the plastid (PMID: 19932496 , 17710406 ). Farnesyl diphosphate (FPP) is a key intermediate in the biosynthesis of cyclic sesquiterpenes. FPP undergoes several cyclization reactions to yield a diverse number of cyclic arrangements. (+)-Beta-Selinene is a very hydrophobic molecule, practically insoluble in water, but readily soluble in organic solvents such as methanol and ethanol. The selinenes share the molecular formula C15H24 and they have been isolated from a variety of plant sources. Beta-Selinene has been detected in cannabis plants and their essential oils (PMID: 26836472 , 26657499 ). There are four known selinene isomers including alpha, beta, gamma, and delta-Selinene. Alpha-Selinene and beta-selinene are the most common and are two of the principal components of the oil from celery seeds. Gamma-Selinene and delta-selinene are less common.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 39 40  0  0  0  0  0  0  0  0999 V2000
    1.3128    0.0483   -3.8245 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4231    0.6395   -3.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7155    1.3656   -3.6995 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5426    0.5925   -1.5984 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7505   -0.1693   -1.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007    0.0805    0.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6975   -0.3902    1.1470 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6888   -1.8729    1.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7789    0.1913    2.5631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4823   -0.1116    3.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6659    0.6031    2.6976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7543   -0.0374    1.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8191   -0.7056    0.9688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359    0.2006    0.5147 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6614   -0.1018   -0.9388 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1743   -0.4994   -3.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2182    0.0843   -4.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6788    1.1007   -3.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5053    2.4639   -3.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7622    1.1330   -4.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5871    1.6139   -1.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6722    0.2089   -1.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6318   -1.2268   -1.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8533   -0.3329    0.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9806    1.1801    0.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5613   -2.3650    0.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2436   -2.3103    0.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7165   -2.1799    2.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8504    1.2837    2.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6159   -0.2733    3.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3196    0.2152    4.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7061   -1.2049    3.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3762    1.6530    2.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5659    0.4874    3.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6365   -0.7810    1.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9226   -1.1734    0.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3679    1.3231    0.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6933   -1.1737   -1.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5444    0.4407   -1.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0
 15  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
  4  2  1  0
  2  3  1  0
  2  1  2  3
  7 14  1  0
 12 14  1  0
 14 37  1  6
 15 38  1  0
 15 39  1  0
  4 21  1  1
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  8 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 13 35  1  0
 13 36  1  0
  3 18  1  0
  3 19  1  0
  3 20  1  0
  1 16  1  0
  1 17  1  0
M  END


  Mrv1652309272007382D          

 16 17  0  0  0  0            999 V2000
 9999.2657 9998.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.405610000.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.119210000.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.553310001.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.265710001.0186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9998.553210000.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.838710000.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8387 9999.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5532 9998.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.978610000.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.264110000.1900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.2641 9999.3649    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.9786 9998.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.6931 9999.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.693110000.1900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.403710001.4311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  6  4  2  0  0  0  0
 15  2  1  6  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11  5  1  1  0  0  0
 12  1  1  6  0  0  0
  2 16  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0044934

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12C[C@@H](CC[C@@]1(C)CCCC2=C)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h13-14H,1,3,5-10H2,2,4H3/t13-,14+,15-/m1/s1

> <INCHI_KEY>
YOVSPTNQHMDJAG-QLFBSQMISA-N

> <FORMULA>
C15H24

> <MOLECULAR_WEIGHT>
204.357

> <EXACT_MASS>
204.187800773

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
26.025115471508844

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4aR,7R,8aS)-4a-methyl-1-methylidene-7-(prop-1-en-2-yl)-decahydronaphthalene

> <ALOGPS_LOGP>
5.26

> <JCHEM_LOGP>
4.577243062000001

> <ALOGPS_LOGS>
-4.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
66.37989999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.28e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β-selinene

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  C   UNK     0    8665.2968663.935   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8669.2908667.798   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8670.6238667.028   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8663.9668669.342   0.000  0.00  0.00           C+0
HETATM    5  H   UNK     0    8665.2968668.568   0.000  0.00  0.00           H+0
HETATM    6  C   UNK     0    8663.9668667.791   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8662.6328667.021   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8662.6328665.481   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8663.9668664.711   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8666.6278667.791   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8665.2938667.021   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8665.2938665.481   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8666.6278664.711   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8667.9608665.481   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8667.9608667.021   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8669.2878669.338   0.000  0.00  0.00           C+0
CONECT    1   12                                                            
CONECT    2    3   15   16                                                  
CONECT    3    2                                                            
CONECT    4    6                                                            
CONECT    5   11                                                            
CONECT    6    7    4   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   12                                                       
CONECT   10   11   15                                                       
CONECT   11   10   12    6    5                                             
CONECT   12   11   13    9    1                                             
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   10   14    2                                                  
CONECT   16    2                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END

View in JSmol

Synonyms

Value	Source
(4AR,7R,8as)-7-isopropenyl-4a-methyl-1-methylenedecahydronaphthalene	ChEBI
[4AR-(4aalpha,7alpha,8abeta)]-decahydro-4a-methyl-1-methylene-7-(1-methylethenyl)-naphthalene	ChEBI
beta-Eudesmene	ChEBI
beta-Selinene	ChEBI
[4AR-(4aalpha,7a,8abeta)]-decahydro-4a-methyl-1-methylene-7-(1-methylethenyl)-naphthalene	Generator
[4AR-(4aalpha,7α,8abeta)]-decahydro-4a-methyl-1-methylene-7-(1-methylethenyl)-naphthalene	Generator
b-Eudesmene	Generator
Β-eudesmene	Generator
b-Selinene	Generator
Β-selinene	Generator
(+)-b-Selinene	Generator
(+)-Β-selinene	Generator
beta-Selinene, (4ar-(4aalpha,7beta,8aalpha))-isomer	MeSH
beta-Selinene, ((4aalpha,7alpha,8abeta)-(+-))-isomer	MeSH
beta-Selinene, (4as-(4aalpha,7beta,8abeta))-isomer	MeSH
(+)-beta-Selinene	PhytoBank
Eudesma-4(14),11-diene	PhytoBank
Selina-4(14),11-diene	PhytoBank

Chemical Formula

C₁₅H₂₄

Average Mass

204.3570 Da

Monoisotopic Mass

204.18780 Da

IUPAC Name

(4aR,7R,8aS)-4a-methyl-1-methylidene-7-(prop-1-en-2-yl)-decahydronaphthalene

Traditional Name

β-selinene

CAS Registry Number

17066-67-0

SMILES

[H][C@@]12C[C@@H](CC[C@@]1(C)CCCC2=C)C(C)=C

InChI Identifier

InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h13-14H,1,3,5-10H2,2,4H3/t13-,14+,15-/m1/s1

InChI Key

YOVSPTNQHMDJAG-QLFBSQMISA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Abies firma	LOTUS Database	35616633
Abies sibirica	LOTUS Database	35616633
Acorus calamus	LOTUS Database	35616633
Acorus calanus L.	Plant	KNApSAcK
Aframomum angustifolium	LOTUS Database	35616633
Ageratum conyzoides	LOTUS Database	35616633
Alpinia chinensis	LOTUS Database	35616633
Alpinia intermedia	LOTUS Database	35616633
Alpinia latilabris	LOTUS Database	35616633
Alpinia zerumbet	LOTUS Database	35616633
Ambrosia trifida	Plant	KNApSAcK
Amitermes excellens	Animalia	KNApSAcK
Angelica archangelica	LOTUS Database	35616633
Apium graveolens	Plant	KNApSAcK
Aristolochia indica	Plant	KNApSAcK
Aristolochia macroura	LOTUS Database	35616633
Artemisia absinthium	LOTUS Database	35616633
Artemisia annua	Plant	KNApSAcK
Artemisia sericea	LOTUS Database	35616633
Aster scaber	LOTUS Database	35616633
Atractylodes chinensis	Plant	KNApSAcK
Atractylodes lancea	Plant	KNApSAcK
Austrobaileya scandens	LOTUS Database	35616633
Baccharis coridifolia	LOTUS Database	35616633
Balsamorhiza sagittata	LOTUS Database	35616633
Bellis perennis	LOTUS Database	35616633
Bouchardatia neurococca	LOTUS Database	35616633
Callicarpa americana	LOTUS Database	35616633
Callitris intratropica	LOTUS Database	35616633
Cannabis sativa	NULL	Not Available
Centaurea atropurpurea	Plant	KNApSAcK
Centaurea orientalis	Plant	KNApSAcK
Chamaemelum nobile	Plant	KNApSAcK
Cinnamomum parthenoxylon	LOTUS Database	35616633
Cinnamomum verum	LOTUS Database	35616633
Cirsium arvense	LOTUS Database	35616633
Cistus creticus	Plant	KNApSAcK
Cistus incanus	LOTUS Database	35616633
Citrus reticulata	Plant	KNApSAcK
Citrus unshiu	LOTUS Database	35616633
Commiphora africana	LOTUS Database	35616633
Commiphora gurreh	LOTUS Database	35616633
Commiphora holtziana	Plant	KNApSAcK
Commiphora kataf	LOTUS Database	35616633
Copaifera duckei	Plant	KNApSAcK
Copaifera guianensis	Plant	KNApSAcK
Copaifera langsdorffii	LOTUS Database	35616633
Corallocarpus epigaeus	LOTUS Database	35616633
Craspedia glauca	LOTUS Database	35616633
Curcuma amanda Roxb	Plant	KNApSAcK
Curcuma phaeocaulis	Plant	KNApSAcK
Curcuma wenyujin	Plant	KNApSAcK
Cyathocline purpurea	Plant	KNApSAcK
Cymbopogon martinii	LOTUS Database	35616633
Cynara cardunculus	LOTUS Database	35616633
Cyperus alopecuroides	Plant	KNApSAcK
Cyperus rotundus	Plant	KNApSAcK
Dacrydium cupressinum	LOTUS Database	35616633
Daucus carota	Plant	KNApSAcK
Dendropanax trifidus	LOTUS Database	35616633
Dittrichia graveolens	Plant	KNApSAcK
Elsholtzia fruticosa	LOTUS Database	35616633
Eucalyptus dolichorhyncha	LOTUS Database	35616633
Eucalyptus fasciculosa	LOTUS Database	35616633
Eucalyptus globulus	LOTUS Database	35616633
Eucalyptus nova-anglica	LOTUS Database	35616633
Eucalyptus radiata	Plant	KNApSAcK
Eugenia uniflora	LOTUS Database	35616633
Feijoa sellowiana	Plant	KNApSAcK
Fitchia speciosa	LOTUS Database	35616633
Fortunella margarita	Plant	KNApSAcK
Frullania serrata	LOTUS Database	35616633
Galatella linosyris	LOTUS Database	35616633
Gossypium hirsutum	LOTUS Database	35616633
Grindelia hirsutula	LOTUS Database	35616633
Guarea guidonia	LOTUS Database	35616633
Guatteria hispida	Plant	KNApSAcK
Guatteriopsis blepharophylla	Plant	KNApSAcK
Hedychium spicatum	LOTUS Database	35616633
Helenium autumnale	LOTUS Database	35616633
Helichrysum italicum	LOTUS Database	35616633
Helichrysum stoechas	LOTUS Database	35616633
Helminthosporium sativum	Fungi	KNApSAcK
Heracleum antasiaticum	LOTUS Database	35616633
Hexalobus crispiflorus	LOTUS Database	35616633
Hexalobus monopetalus	LOTUS Database	35616633
Humulus lupulus	Plant	KNApSAcK
Hypericum lysimachioides	LOTUS Database	35616633
Hypericum rumeliacum	LOTUS Database	35616633
Ichthyothere terminalis	LOTUS Database	35616633
Inula helenium	LOTUS Database	35616633
Ipomoea batatas	LOTUS Database	35616633
Juniperus communis	LOTUS Database	35616633
Juniperus oxycedrus	LOTUS Database	35616633
Laggera alata	LOTUS Database	35616633
Laggera alata var.alata	Plant	KNApSAcK
Larix gmelini	LOTUS Database	35616633
Larix gmelinii var. olgensis	LOTUS Database	35616633
Larix kaempferi	LOTUS Database	35616633
Leptospermum scoparium	Plant	KNApSAcK
Linzia glabra	LOTUS Database	35616633
Marchantia polymorpha	LOTUS Database	35616633
Melaleuca leucadendra L.	Plant	KNApSAcK
Melaleuca quinquenervia	LOTUS Database	35616633
Mentha aquatica	LOTUS Database	35616633
Murraya paniculata	Plant	KNApSAcK
Mutisia spinosa	LOTUS Database	35616633
Myrrhis odorata	LOTUS Database	35616633
Nasutitermes novarumhebridarum	LOTUS Database	35616633
Notopterygium forbesii	Plant	KNApSAcK
Ocimum americanum	LOTUS Database	35616633
Ocimum basilicum	Plant	KNApSAcK
Ocimum campechianum	LOTUS Database	35616633
Ocimum gratissimum	LOTUS Database	35616633
Osbornia octodonta	LOTUS Database	35616633
Panax ginseng	Plant	KNApSAcK
Pelargonium quercifolium	LOTUS Database	35616633
Perezia pilifera	LOTUS Database	35616633
Petasites albus	Plant	KNApSAcK
Petasites hybridus	Plant	KNApSAcK
Peucedanum paniculatum L.	Plant	KNApSAcK
Pilocarpus jaborandi	LOTUS Database	35616633
Pilocarpus pauciflorus	LOTUS Database	35616633
Pimenta racemosa	LOTUS Database	35616633
Pinus halepensis	Plant	KNApSAcK
Pinus mugo subsp. Mugo	Plant	KNApSAcK
Piper fimbriulatum	Plant	KNApSAcK
Piper gaudichaudianum	LOTUS Database	35616633
Piper nigrum L.	Plant	KNApSAcK
Piper sylvestre	LOTUS Database	35616633
Platostoma africanum	LOTUS Database	35616633
Polygala senega	LOTUS Database	35616633
Prangos uloptera	LOTUS Database	35616633
Primula halleri	Plant	KNApSAcK
Prumnopitys ferruginoides	LOTUS Database	35616633
Psiadia altissima	LOTUS Database	35616633
Psidium guajava	Plant	KNApSAcK
Psidium salutare	LOTUS Database	35616633
Psorospermum febrifugum	LOTUS Database	35616633
Radula perrottetii	-	KNApSAcK
Rhaponticum carthamoides	Plant	KNApSAcK
Riccardia crassa	LOTUS Database	35616633
Rudbeckia mollis	LOTUS Database	35616633
Rudbeckia subtomentosa	LOTUS Database	35616633
Saussurea costus	Plant	KNApSAcK
Scapania undulata	Plant	KNApSAcK
Senecio filaginoides	LOTUS Database	35616633
Senecio nebrodensis	LOTUS Database	35616633
Senecio vulgaris	Plant	KNApSAcK
Seseli spp.	Plant	KNApSAcK
Solanum habrochaites	LOTUS Database	35616633
Solanum stuckertii	LOTUS Database	35616633
Solidago canadensis	Plant	KNApSAcK
Spondias mombin	LOTUS Database	35616633
Stachys atherocalyx	LOTUS Database	35616633
Stoebe plumosa	LOTUS Database	35616633
Syzygium aromaticum	LOTUS Database	35616633
Syzygium nervosum	LOTUS Database	35616633
Tagetes lucida	LOTUS Database	35616633
Tanacetum vulgare	LOTUS Database	35616633
Tessaria integrifolia	LOTUS Database	35616633
Trachyspermum ammi	LOTUS Database	35616633
Trigonella foenum-graecum	LOTUS Database	35616633
Virola surinamensis	LOTUS Database	35616633
Vismia cayennensis	LOTUS Database	35616633
Vitex negundo	LOTUS Database	35616633
Xanthium strumarium	LOTUS Database	35616633
Xylopia frutescens	Plant	KNApSAcK
Xylopia parviflora	Plant	KNApSAcK
Zanthoxylum petiolare	LOTUS Database	35616633
Zingiber officinale	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids. These are sesquiterpenoids with a structure based on the eudesmane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids

Alternative Parents

Substituents

Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoid
Branched unsaturated hydrocarbon
Polycyclic hydrocarbon
Cyclic olefin
Unsaturated aliphatic hydrocarbon
Unsaturated hydrocarbon
Olefin
Hydrocarbon
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

beta-selinene (CHEBI:10443 )
Eudesmane sesquiterpenoids (C09723 )
Gymnomitrane sesquiterpenoids (C09723 )
Bisabolanes (C09723 )
Eudesmane sesquiterpenoids (LMPR0103190014 )

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	5.26	ALOGPS
logP	4.58	ChemAxon
logS	-4.8	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	66.38 m³·mol⁻¹	ChemAxon
Polarizability	26.03 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00003186

Chemspider ID

Not Available

KEGG Compound ID

C09723

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

442393

PDB ID

Not Available

ChEBI ID

10443

Good Scents ID

Not Available

References

General References

Showing NP-Card for (+)-beta-Selinene (NP0044934)

MOL for NP0044934 ((+)-beta-Selinene)

3D MOL for NP0044934 ((+)-beta-Selinene)

3D SDF for NP0044934 ((+)-beta-Selinene)

3D-SDF for NP0044934 ((+)-beta-Selinene)

PDB for NP0044934 ((+)-beta-Selinene)

3D PDB for NP0044934 ((+)-beta-Selinene)

SMILES for NP0044934 ((+)-beta-Selinene)

INCHI for NP0044934 ((+)-beta-Selinene)

Structure for NP0044934 ((+)-beta-Selinene)

3D Structure for NP0044934 ((+)-beta-Selinene)