NP-MRD: Showing NP-Card for aplha-selinene (NP0045004)

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Record Information

Version

2.0

Created at

2022-03-10 18:52:35 UTC

Updated at

2022-03-10 22:18:20 UTC

NP-MRD ID

NP0045004

Secondary Accession Numbers

None

Natural Product Identification

Common Name

aplha-selinene

Description

Alpha-Selinene, also known as 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. Sesquiterpenes 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. Alpha-Selinene is one of many terpenes that can be found in cannabis plants ( PMID: 31816756 ), Together with the other three known Selinene isomers, beta-, gamma-, and ≈í¬•- selinene. Selinenes have been detected in a variety of plant species, with alpha- and beta-selinene being the most frequent, while gamma-Selinene and ≈í¬•-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
    3.5531   -1.0426   -0.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0220    0.0716   -0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7579    1.3702   -0.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6976    0.0182    0.5959 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2313   -1.2993    1.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1347   -1.9001    0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0056   -0.9449   -0.0053 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4261   -0.9114   -1.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2039   -1.3488    0.8239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3297   -0.3883    0.7832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9956    0.9108    0.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7615    1.3457   -0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4940    2.6707   -0.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6510    0.4654    0.4126 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6644    0.8310   -0.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1377   -2.0263   -0.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5430   -0.9873   -0.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4451    2.1065    0.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8271    1.1565   -0.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6338    1.7364   -1.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8457    0.6536    1.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0605   -2.0054    1.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8269   -1.2188    2.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5283   -2.2267   -0.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2579   -2.7855    0.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6982   -1.5119   -2.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3887    0.1128   -1.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4171   -1.3894   -1.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8316   -1.3890    1.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5290   -2.3869    0.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1785   -0.8195    0.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7458   -0.1988    1.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8250    1.5362   -0.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4004    3.0341   -1.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1124    3.3395    0.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7256    2.5473   -1.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6028    0.4718    1.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9213    1.9012   -0.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7501    0.5014   -1.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0
  2  1  2  3
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15  4  1  0
 14  7  1  0
  3 18  1  0
  3 19  1  0
  3 20  1  0
  1 16  1  0
  1 17  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
 13 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  1
 15 38  1  0
 15 39  1  0
M  END


  Mrv1652303192001303D          

 15 16  0  0  0  0            999 V2000
    3.6967   -1.2141   -0.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7594    1.1980   -0.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2030    2.8334   -0.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5051   -1.0531   -1.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4043   -0.1730    0.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8953    1.1521    0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1039   -1.3483    1.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3334   -1.1353    0.8257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0191   -1.9168    0.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7107    0.6557   -0.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0328   -0.1112    0.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6199    1.4830   -0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6709   -0.0859    0.5837 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6186    0.4962    0.3116 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1003   -0.9057   -0.0185 C   0  0  1  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
 15  4  1  6  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6 12  2  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 15  1  0  0  0  0
  9 15  1  0  0  0  0
 10 13  1  0  0  0  0
 14 10  1  6  0  0  0
 13 11  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0045004

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=C)[C@@H]1CC[C@@]2(C)CCC=C(C)[C@@H]2C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h6,13-14H,1,5,7-10H2,2-4H3/t13-,14+,15-/m1/s1

> <INCHI_KEY>
OZQAPQSEYFAMCY-QLFBSQMISA-N

> <FORMULA>
C15H24

> <MOLECULAR_WEIGHT>
204.357

> <EXACT_MASS>
204.187800773

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
26.099579508235934

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,4aR,8aR)-4a,8-dimethyl-2-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,8a-octahydronaphthalene

> <ALOGPS_LOGP>
5.86

> <JCHEM_LOGP>
4.519309391666669

> <ALOGPS_LOGS>
-4.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
67.45239999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.43e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α-selinene

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 19-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-MAR-20         0                                  
HETATM    1  C   UNK     0       3.697  -1.214  -0.235  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.759   1.198  -0.183  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.203   2.833  -0.497  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.505  -1.053  -1.467  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.404  -0.173   0.458  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.895   1.152   0.024  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.104  -1.348   1.091  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.333  -1.135   0.826  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.019  -1.917   0.271  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.711   0.656  -0.368  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.033  -0.111   0.054  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.620   1.483  -0.051  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.671  -0.086   0.584  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.619   0.496   0.312  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.100  -0.906  -0.019  0.00  0.00           C+0
CONECT    1   11                                                            
CONECT    2   11                                                            
CONECT    3   12                                                            
CONECT    4   15                                                            
CONECT    5    6    8                                                       
CONECT    6    5   12                                                       
CONECT    7    9   13                                                       
CONECT    8    5   15                                                       
CONECT    9    7   15                                                       
CONECT   10   13   14                                                       
CONECT   11    1    2   13                                                  
CONECT   12    3    6   14                                                  
CONECT   13    7   10   11                                                  
CONECT   14   10   12   15                                                  
CONECT   15    4    8    9   14                                             
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END

View in JSmol

Synonyms

Value	Source
(2R-(2alpha,4Aalpha,8abeta))-1,2,3,4,4a,5,6,8a-octahydro-4a,8-dimethyl-2-(1-methylethenyl)naphthalene	ChEBI
2-Isopropenyl-4a,8-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalene	ChEBI
Eudesma-3,11-diene	ChEBI
(2R-(2a,4Aalpha,8abeta))-1,2,3,4,4a,5,6,8a-octahydro-4a,8-dimethyl-2-(1-methylethenyl)naphthalene	Generator
(2R-(2Α,4aalpha,8abeta))-1,2,3,4,4a,5,6,8a-octahydro-4a,8-dimethyl-2-(1-methylethenyl)naphthalene	Generator
a-Selinene	Generator
Α-selinene	Generator

Chemical Formula

C₁₅H₂₄

Average Mass

204.3570 Da

Monoisotopic Mass

204.18780 Da

IUPAC Name

(2R,4aR,8aR)-4a,8-dimethyl-2-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,8a-octahydronaphthalene

Traditional Name

α-selinene

CAS Registry Number

473-13-2

SMILES

CC(=C)[C@@H]1CC[C@@]2(C)CCC=C(C)[C@@H]2C1

InChI Identifier

InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h6,13-14H,1,5,7-10H2,2-4H3/t13-,14+,15-/m1/s1

InChI Key

OZQAPQSEYFAMCY-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 sachalinensis	LOTUS Database	35616633
Achyrospermum africanum	LOTUS Database	35616633
Acorus calamus	LOTUS Database	35616633
Acorus calanus L.	Plant	KNApSAcK
Alphinia galanga	-	KNApSAcK
Amitermes excellens	Animalia	KNApSAcK
Artemisia annua	LOTUS Database	35616633
Artemisia annua L.cultivar Jwarharti	Plant	KNApSAcK
Austrobaileya scandens	LOTUS Database	35616633
Bellis perennis	LOTUS Database	35616633
Bouchardatia neurococca	LOTUS Database	35616633
Callitris intratropica	LOTUS Database	35616633
Cannabis sativa	NULL	Not Available
Cassinia uncata	LOTUS Database	35616633
Chamomilla recutina	Plant	KNApSAcK
Chiloscyphus polyanthos	-	KNApSAcK
Chiloscyphus polyanthus	-	KNApSAcK
Cistus creticus	Plant	KNApSAcK
Cistus incanus	LOTUS Database	35616633
Citrus reticulata	Plant	KNApSAcK
Commiphora gurreh	LOTUS Database	35616633
Commiphora holtziana	Plant	KNApSAcK
Commiphora kataf	LOTUS Database	35616633
Commiphora sphaerocarpa	LOTUS Database	35616633
Copaifera duckei	Plant	KNApSAcK
Copaifera langsdorffii	LOTUS Database	35616633
Corallocarpus epigaeus	LOTUS Database	35616633
Curcuma amanda Roxb	Plant	KNApSAcK
Curcuma kwangsiensis	Plant	KNApSAcK
Curcuma longa	Plant	KNApSAcK
Curcuma phaeocaulis	Plant	KNApSAcK
Curcuma wenyujin	Plant	KNApSAcK
Cymbopogon martinii	LOTUS Database	35616633
Cyperus alopecuroides	LOTUS Database	35616633
Cyperus rotundus	Plant	KNApSAcK
Dacrydium cupressinum	LOTUS Database	35616633
Daucus carota	LOTUS Database	35616633
Dendropanax trifidus	LOTUS Database	35616633
Dipterocarpus alatus	Plant	KNApSAcK
Eucalyptus globulus	LOTUS Database	35616633
Fitchia speciosa	LOTUS Database	35616633
Frullania aterrima var. aterrima	Plant	KNApSAcK
Gossypium hirsutum	LOTUS Database	35616633
Helenium autumnale	LOTUS Database	35616633
Hexalobus crispiflorus	LOTUS Database	35616633
Houttuynia cordata	Plant	KNApSAcK
Humulus lupulus	Plant	KNApSAcK
Hypericum dyeri	LOTUS Database	35616633
Hypericum rumeliacum	LOTUS Database	35616633
Laggera alata	LOTUS Database	35616633
Lantana camara	LOTUS Database	35616633
Larix gmelini	LOTUS Database	35616633
Leptospermum scoparium	Plant	KNApSAcK
Linzia glabra	LOTUS Database	35616633
Lophocolea bidentata	LOTUS Database	35616633
Marrubium parviflorum	LOTUS Database	35616633
Nardostachys jatamansi	Plant	KNApSAcK
Nigella damascena	Plant	KNApSAcK
Ocimum americanum	LOTUS Database	35616633
Ocimum tenuiflorum	LOTUS Database	35616633
Osbornia octodonta	LOTUS Database	35616633
Panax ginseng	Plant	KNApSAcK
Pelargonium quercifolium	LOTUS Database	35616633
Perezia carthamoides	LOTUS Database	35616633
Peucedanum paniculatum L.	Plant	KNApSAcK
Peucedanum zenkeri	LOTUS Database	35616633
Picea glehnii	LOTUS Database	35616633
Picea koraiensis	LOTUS Database	35616633
Pimenta racemosa	LOTUS Database	35616633
Piper fimbriulatum	Plant	KNApSAcK
Piper gaudichaudianum	LOTUS Database	35616633
Piper nigrum L.	Plant	KNApSAcK
Polygala senega	LOTUS Database	35616633
Polygonum minus	Plant	KNApSAcK
Psiadia altissima	LOTUS Database	35616633
Psidium guajava	Plant	KNApSAcK
Psidium salutare	LOTUS Database	35616633
Psorospermum febrifugum	LOTUS Database	35616633
Rhododendron mucronulatum	LOTUS Database	35616633
Rhynchosia minima	Plant	KNApSAcK
Saussurea costus	LOTUS Database	35616633
Senecio nebrodensis	LOTUS Database	35616633
Smyrnium rotundifolium	LOTUS Database	35616633
Trilophozia quinquedentata	LOTUS Database	35616633
Tritomaria quinquedentata (Huds.)	Plant	KNApSAcK
Umbellularia californica	LOTUS Database	35616633
Xylopia frutescens	Plant	KNApSAcK
Zingiber montanum	Plant	KNApSAcK
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

selinene (CHEBI:59961 )

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	5.86	ALOGPS
logP	4.52	ChemAxon
logS	-4.9	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	67.45 m³·mol⁻¹	ChemAxon
Polarizability	26.1 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

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Alpha-selinene

BiGG ID

Not Available

Wikipedia Link

Selinene

METLIN ID

Not Available

PubChem Compound

10856614

PDB ID

Not Available

ChEBI ID

59961

Good Scents ID

Not Available

References

General References

Showing NP-Card for aplha-selinene (NP0045004)

MOL for NP0045004 (aplha-selinene)

3D MOL for NP0045004 (aplha-selinene)

3D SDF for NP0045004 (aplha-selinene)

3D-SDF for NP0045004 (aplha-selinene)

PDB for NP0045004 (aplha-selinene)

3D PDB for NP0045004 (aplha-selinene)

SMILES for NP0045004 (aplha-selinene)

INCHI for NP0045004 (aplha-selinene)

Structure for NP0045004 (aplha-selinene)

3D Structure for NP0045004 (aplha-selinene)