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Showing NP-Card for beta-Phellandrene (NP0044928)

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Record Information
Version2.0
Created at2022-03-10 18:51:17 UTC
Updated at2022-03-10 22:18:38 UTC
NP-MRD IDNP0044928
Secondary Accession NumbersNone
Natural Product Identification
Common Namebeta-Phellandrene
DescriptionBeta-Phellandrene, also known 2-p-menthadiene, is one of two known Phellandrene isomers, alpha- and beta-, which are double-bonded. In alpha-phellandrene, both double bonds are endocyclic and in beta-phellandrene, one of them is exocyclic. It belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-Menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes. Plants biosynthesize phellandrene through geranyl pyrophosphate (GPP) in the mevalonate pathway (MVA, PMID: 17467679 ). The MVA pathway yields the precursors dimethylallyl pyrophosphate and isopentenyl pyrophosphate which combine to produce GPP. This resultant monoterpene undergoes cyclization to form a menthyl cationic species. A hydride shift then forms an allylic carbocation followed by an elimination reaction that occurs at one of two positions, yielding either alpha-phellandrene or beta-phellandrene. Beta-phellandrene colorless to pale yellow clear liquid with a minty, terpenic odor ( http://Www.Thegoodscentscompany.Com/data/rw1103551.Html#tophyp). It is found in allspice and is widely distributed in essential oils from various plant families including Angelica, Eucalyptus, Lavandula, Mentha, Pinus species, water fennel, Canada balsam and Cannibis. It is also used as a perfuming agent or fragrance ingredient in cosmetics. Beta-phellandrene is found in, or is added to many foods including dairy products, confectionery, frozen dairy treats, soups and sauces. Beta-phellandrene is one of the monoterpenes found in cannabis plants (PMID: 6991645 ). It has also found use as a natural pesticide. It has recently been found to induce DNA damage at high doses (2850 mg/kg) (PMID: 28668705 ).
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0044928 (beta-Phellandrene)


  Mrv1652303202019002D          

 11 11  0  0  0  0            999 V2000
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  1  0  0  0
M  END
Download

3D MOL for NP0044928 (beta-Phellandrene)

     RDKit          3D

 26 26  0  0  0  0  0  0  0  0999 V2000
    3.7347   -0.0354    0.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4143   -0.0470    0.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6895   -1.2884    0.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3703   -1.3083    0.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4385   -0.0754    0.2868 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5701   -0.1484   -0.7130 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4373    1.0897   -0.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4545   -1.3428   -0.4343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4007    1.1408   -0.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6205    1.1510    0.8511 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2768    0.8763    0.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2898   -0.9323    0.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2986   -2.1888    0.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1031   -2.2736   -0.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8664    0.0532    1.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1766   -0.2293   -1.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8715    1.2438    0.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8815    2.0050   -0.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2508    0.9525   -1.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5261   -2.0092   -1.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4810   -1.0334   -0.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0494   -1.9076    0.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1871    2.0376    0.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136    1.0944   -1.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2307    2.0489    0.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2545    1.1267    1.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  9  1  0
  9 10  1  0
 10  2  1  0
  2  1  2  3
  2  3  1  0
  3  4  2  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  4  5  1  0
  5 15  1  1
  9 23  1  0
  9 24  1  0
 10 25  1  0
 10 26  1  0
  1 11  1  0
  1 12  1  0
  3 13  1  0
  4 14  1  0
  6 16  1  6
  7 17  1  0
  7 18  1  0
  7 19  1  0
  8 20  1  0
  8 21  1  0
  8 22  1  0
M  END
Download

3D SDF for NP0044928 (beta-Phellandrene)


  Mrv1652303202019002D          

 11 11  0  0  0  0            999 V2000
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0044928

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8,10H,3,5,7H2,1-2H3/t10-/m0/s1

> <INCHI_KEY>
LFJQCDVYDGGFCH-JTQLQIEISA-N

> <FORMULA>
C10H16

> <MOLECULAR_WEIGHT>
136.234

> <EXACT_MASS>
136.125200512

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
17.215951763615003

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6S)-3-methylidene-6-(propan-2-yl)cyclohex-1-ene

> <ALOGPS_LOGP>
3.98

> <JCHEM_LOGP>
3.263470476333333

> <ALOGPS_LOGS>
-3.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
46.7469

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(+)-β-phellandrene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for NP0044928 (beta-Phellandrene)

Download
PDB for NP0044928 (beta-Phellandrene)
HEADER    PROTEIN                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         0                                  
HETATM    1  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   11  H   UNK     0       2.667  -1.540   0.000  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   10   11                                             
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9    4                                                       
CONECT   11    4                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END

Download
3D PDB for NP0044928 (beta-Phellandrene)
Download
SMILES for NP0044928 (beta-Phellandrene)
[H][C@]1(CCC(=C)C=C1)C(C)C
Download
INCHI for NP0044928 (beta-Phellandrene)
InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8,10H,3,5,7H2,1-2H3/t10-/m0/s1
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View in JSmol
Synonyms
ValueSource
(+)-p-Mentha-1(7),2-dieneChEBI
(S)-3-Isopropyl-6-methylenecyclohexeneChEBI
(-)-b-PhellandreneGenerator
(-)-Β-phellandreneGenerator
(-)-p-Mentha-1(7),2-dieneHMDB
(3R)-3-Isopropyl-6-methylenecyclohexeneHMDB
(4R)-p-Mentha-1(7),2-dieneHMDB
(6R)-3-Methylidene-6-(propan-2-yl)cyclohex-1-eneHMDB
(R)-3-Isopropyl-6-methylenecyclohexeneHMDB
L-beta-PhellandreneHMDB
(+)-b-PhellandreneGenerator
(+)-Β-phellandreneGenerator
Chemical FormulaC10H16
Average Mass136.2340 Da
Monoisotopic Mass136.12520 Da
IUPAC Name(6S)-3-methylidene-6-(propan-2-yl)cyclohex-1-ene
Traditional Name(+)-β-phellandrene
CAS Registry Number6153-16-8
SMILES
[H][C@]1(CCC(=C)C=C1)C(C)C
InChI Identifier
InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8,10H,3,5,7H2,1-2H3/t10-/m0/s1
InChI KeyLFJQCDVYDGGFCH-JTQLQIEISA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Abies albaLOTUS Database
Abies grandisPlant
Abies magnificaLOTUS Database
Allium sativumFooDB
Aloysia triphyllaLOTUS Database
Anethum foeniculumPlant
Anethum graveolensFooDB
Angelica-
Angelica dahuricaPlant
Angelica sinensisPlant
Angelica spp.Plant
Anthemis aciphylla BOISS.var.discoidea BOISSPlant
Apium graveolensFooDB
Apium graveolens var. dulceFooDB
    • Glesni MacLeod and Jennifer M. Ames. Volatile components of celery and celeriac. Phytochemistry. ...
Artemisia dracunculusFooDB
Artemisia grandisPlant
Atalantia guillauminiiPlant
Bupleurum fruticosumPlant
Cannabis sativaNULL
      Not Available
Carica papaya L.FooDB
Carum carviFooDB
Catha edulisLOTUS Database
Cedrus libaniPlant
Cinnamomum camphoraPlant
Cinnamomum verumFooDB
Cistus albidusPlant
Citrus aurantiifoliaFooDB
Citrus aurantiumPlant
Citrus junosLOTUS Database
Citrus latifoliaPlant
Citrus limonFooDB
Citrus maximaPlant
Citrus medicaPlant
Citrus sinki x Poncirus trifoliataPlant
Coriandrum sativumLOTUS Database
Coriandrum sativum L.FooDB
Cuminum cyminumFooDB
Curcuma amanda RoxbPlant
Curcuma longaPlant
Curcuma manggaPlant
Cymbopogon flexuosusPlant
Daucus carotaFooDB
Daucus carota ssp. sativusFooDB
Elettaria cardamomumFooDB
Espeletia timotensisLOTUS Database
Eucalyptus-
Eucalyptus globulusPlant
Eucalyptus spp.Plant
Foeniculum vulgareFooDB
Forsythia suspensaPlant
GossypiumFooDB
Gossypium sturtianum var.nandewarencePlant
Hyssopus officinalis L.FooDB
Illicium verumFooDB
Juniperus communisLOTUS Database
Juniperus drupaceaLOTUS Database
Juniperus spp.Plant
Kaempferia galangaPlant
Lantana camaraLOTUS Database
Larix sibiricaPlant
Laurus nobilisLOTUS Database
Laurus nobilis L.FooDB
Lavandula-
Lavandula angustifoliaPlant
Lavandula spp.Plant
Lavandula stoechasPlant
Levisticum officinaleFooDB
Machilus japonicaLOTUS Database
Mangifera indicaPlant
Mentha-
Mentha aquaticaLOTUS Database
Mentha arvensisFooDB
Mentha rotundifoliaLOTUS Database
Molopospermum peloponnesiacumLOTUS Database
Monodora myristicaPlant
Myristica fragransFooDB
Oenanthe aquaticaPlant
Origanum majoranaFooDB
Origanum onitesFooDB
Origanum vulgareFooDB
Pastinaca sativaFooDB
Pelargonium graveolensPlant
Petroselinum crispumFooDB
Phagnalon sordidumPlant
Picea abiesLOTUS Database
Picea jezoensis var. jezoensisPlant
Picea obovataPlant
Picea schrenkianaPlant
Picea sitchensisLOTUS Database
Pimenta dioicaFooDB
PinusFooDB
Pinus halepensisPlant
Pinus kesiyaPlant
Pinus monticolaLOTUS Database
Pinus mugo subsp. MugoPlant
Pinus sibirica L.Plant
Pinus spp.Plant
Pinus sylvestrisPlant
Pinus taedaPlant
Piper arboreumPlant
Piper fimbriulatumPlant
Piper nigrum L.FooDB
Plagiochila standleyiPlant
Poncirus trifoliate x Citrus sinensisPlant
Poncirus trioliataPlant
Quercus cocciferaPlant
Rhaponticum carthamoidesPlant
Rhodiola roseaPlant
Ribes nigrumFooDB
Salvia officinalisFooDB
Salvia rosmarinusFooDB
Santiria trimeraLOTUS Database
Santolina corsica Jordan et FourrPlant
Satureja hortensis L.FooDB
Schinus terebinthusPlant
Senecio vulgarisPlant
Sideritis leucanthaLOTUS Database
Skimmia laureolaLOTUS Database
Solanum lycopersicumPlant
Solanum lycopersicum var. lycopersicumFooDB
Thujopsis dolabrataLOTUS Database
Thymus eriocalyxPlant
Thymus vulgarisFooDB
Thymus X-porlockPlant
Trachyspermum roxburghianum-
Trichostema lanceolatumPlant
Tsuga heterophyllaLOTUS Database
Valeriana officinalisLOTUS Database
Xylopia aethiopicaPlant
Xylopia parvifloraPlant
Zanthoxylum armatumPlant
Zingiber montanumPlant
Zingiber officinaleFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassMonoterpenoids  
Direct ParentMenthane monoterpenoids  
Alternative Parents
Substituents
  • P-menthane monoterpenoid
    • 

  • Monocyclic monoterpenoid
    • 

  • Branched unsaturated hydrocarbon
    • 

  • Cycloalkene
    • 

  • Cyclic olefin
    • 

  • Unsaturated aliphatic hydrocarbon
    • 

  • Unsaturated hydrocarbon
    • 

  • Olefin
    • 

  • Hydrocarbon
    • 

  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP3.98ALOGPS
logP3.26ChemAxon
logS-3.6ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity46.75 m³·mol⁻¹ChemAxon
Polarizability17.22 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0041633  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB021861  
KNApSAcK IDC00003052  
Chemspider ID390916  
KEGG Compound IDC09877  
BioCyc IDCPD-8769  
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound442484  
PDB IDNot Available
ChEBI ID53  
Good Scents IDNot Available
References
General References
  1. Cheng Z, Jiang J, Yang X, Chu H, Jin M, Li Y, Tao X, Wang S, Huang Y, Shang L, Wu S, Hao W, Wei X: The research of genetic toxicity of beta-phellandrene. Environ Toxicol Pharmacol. 2017 Sep;54:28-33. doi: 10.1016/j.etap.2017.06.011. Epub 2017 Jun 20. [PubMed:28668705  ]