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Showing NP-Card for (+)-α-Pinene (NP0136930)

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Record Information
Version2.0
Created at2022-05-30 16:28:45 UTC
Updated at2022-05-30 16:28:45 UTC
NP-MRD IDNP0136930
Secondary Accession NumbersNone
Natural Product Identification
Common Name(+)-α-Pinene
Description(+)-Alpha-Pinene, also known as (1R,5R)-α-pinene or (±)-2-pinene, belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. Thus, (+)-alpha-pinene is considered to be an isoprenoid lipid molecule (+)-alpha-Pinene is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral (+)-alpha-Pinene is a harsh, minty, and terpene tasting compound. Outside of the human body, (+)-alpha-Pinene is found, on average, in the highest concentration within peppermints and milk (cow) (+)-alpha-Pinene has also been detected, but not quantified in, several different foods, such as almonds, carrots, fennels, and gingers. This could make (+)-alpha-pinene a potential biomarker for the consumption of these foods. (+)-Œ±-Pinene is found in Abies alba, Abies magnifica, Achillea fragrantissima, Achillea millefolium, Acokanthera oblongifolia, Acorus gramineus, Agastache rugosa, Aloysia citrodora, Angelica archangelica, Araucaria cunninghamii, Artemisia herba-alba, Artemisia judaica, Artemisia vulgaris, Artemisia xerophytica, Asarum canadense, Asarum europaeum, Atherosperma moschatum, Backhousia angustifolia, Callitropsis nootkatensis, Calycanthus floridus, Catha edulis, Centella asiatica, Chamaecyparis obtusa, Cinnamomum oliveri, Cinnamomum verum, Citrus junos, Citrus reticulata, Citrus unshiu, Citrus wilsonii, Condea verticillata, Coriandrum sativum, Corymbia torelliana, Croton malambo, Cryptomeria japonica, Cryptotaenia japonica, Curio talinoides, Dacryodes excelsa, Espeletiopsis guacharaca, Eucalyptus crenulata, Foeniculum vulgare, Halocarpus bidwillii, Hartwrightia floridana, Heteroscyphus planus, Homo sapiens, Juniperus communis, Juniperus drupacea, Juniperus oxycedrus, Keteleeria davidiana, Kippistia suaedifolia, Larix kaempferi, Larix sibirica, Laurus nobilis, Ligularia vellerea, Lindera aggregata, Lippia javanica, Machilus japonica, Machilus thunbergii, Magnolia obovata, Melaleuca alternifolia, Mentha aquatica, Mentha piperita, Mentha rotundifolia, Molopospermum peloponnesiacum, Monarda fistulosa, Mosla chinensis, Oenanthe aquatica, Parthenium argentatum, Phebalium squamulosum, Picea abies, Picea rubens, Pieris napi, Pinus heldreichii, Pinus monticola, Pinus mugo, Pinus palustris, Pinus sylvestris, Piper aduncum, Pistacia atlantica, Pittosporum undulatum, Pseudotsuga menziesii, Salvia officinalis, Salvia sclarea, Santolina chamaecyparissus, Sideritis leucantha, Sium latifolium, Smallanthus fruticosus, Solidago nemoralis, Solidago odora, Tanacetum vulgare, Thuja occidentalis, Thuja plicata, Thujopsis dolabrata, Thymus vulgaris, Trichocolea tomentella, Vaccinium macrocarpon, Valeriana officinalis and Vitex agnus-castus. The (+)-enantiomer of alpha-pinene (+)-alpha-Pinene, with regard to humans, has been found to be associated with several diseases such as nonalcoholic fatty liver disease and diarrhoea predominant irritable bowel syndrome; (+)-alpha-pinene has also been linked to the inborn metabolic disorder celiac disease.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0136930 ((+)-α-Pinene)


  Mrv1652309272007362D          

 10 11  0  0  0  0            999 V2000
 9998.177710000.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.6495 9999.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.1756 9999.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.1756 9997.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.1741 9999.8457    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.4597 9999.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.4597 9998.6082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.1741 9998.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.8885 9998.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.8885 9999.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1  6  1  0  0  0  0
  6  2  1  0  0  0  0
  8  4  1  0  0  0  0
  7  3  1  1  0  0  0
  5  3  1  1  0  0  0
M  END
Download

3D MOL for NP0136930 ((+)-α-Pinene)

     RDKit          3D

 26 27  0  0  0  0  0  0  0  0999 V2000
    2.8032   -0.2878    0.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3983    0.1497    0.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0877    1.1053   -0.8099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2345    1.7665   -0.6922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1358    0.9219    0.1557 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4474    0.7747    1.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2969   -0.3997    0.8888 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9069   -0.5590   -0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0428   -1.3352    0.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5120   -1.0201   -1.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0935   -0.8385   -0.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0238   -0.9256    1.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4377    0.6218    0.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7633    1.4252   -1.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0729    2.7297   -0.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6834    2.0168   -1.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1729    1.2444    0.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2450    1.5904    1.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1552    0.4750    2.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5250   -1.2264    1.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7564   -2.3175    0.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7365   -1.5823   -0.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6537   -0.7223    1.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5596   -0.2735   -2.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1413   -1.9020   -1.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369   -1.4314   -1.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  7  2  1  0
  8  5  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  4 15  1  0
  4 16  1  0
  5 17  1  1
  6 18  1  0
  6 19  1  0
  7 20  1  1
  9 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
M  END
Download

3D SDF for NP0136930 ((+)-α-Pinene)


  Mrv1652309272007362D          

 10 11  0  0  0  0            999 V2000
 9998.177710000.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.6495 9999.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.1756 9999.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.1756 9997.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.1741 9999.8457    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.4597 9999.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.4597 9998.6082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.1741 9998.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.8885 9998.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.8885 9999.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1  6  1  0  0  0  0
  6  2  1  0  0  0  0
  8  4  1  0  0  0  0
  7  3  1  1  0  0  0
  5  3  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0136930

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=CC[C@@H]2C[C@H]1C2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3/t8-,9-/m1/s1

> <INCHI_KEY>
GRWFGVWFFZKLTI-RKDXNWHRSA-N

> <FORMULA>
C10H16

> <MOLECULAR_WEIGHT>
136.234

> <EXACT_MASS>
136.125200512

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
17.223825032522

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,5R)-2,6,6-trimethylbicyclo[3.1.1]hept-2-ene

> <ALOGPS_LOGP>
3.66

> <JCHEM_LOGP>
2.801661446333333

> <ALOGPS_LOGS>
-2.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
44.7223

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.58e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(+)-α-pinene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for NP0136930 ((+)-α-Pinene)

Download
PDB for NP0136930 ((+)-α-Pinene)
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    8663.2658667.062   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8662.2798665.346   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8665.1288664.836   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8665.1288661.746   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8665.1258666.379   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8663.7918665.609   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8663.7918664.069   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8665.1258663.299   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8666.4598664.069   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8666.4598665.609   0.000  0.00  0.00           C+0
CONECT    1    6                                                            
CONECT    2    6                                                            
CONECT    3    7    5                                                       
CONECT    4    8                                                            
CONECT    5    6   10    3                                                  
CONECT    6    5    7    1    2                                             
CONECT    7    6    8    3                                                  
CONECT    8    7    9    4                                                  
CONECT    9    8   10                                                       
CONECT   10    5    9                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   22    0
END

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3D PDB for NP0136930 ((+)-α-Pinene)
Download
SMILES for NP0136930 ((+)-α-Pinene)
CC1=CC[C@@H]2C[C@H]1C2(C)C
Download
INCHI for NP0136930 ((+)-α-Pinene)
InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3/t8-,9-/m1/s1
Download
View in JSmol
Synonyms
ValueSource
(+)-3,6,6-TRIMETHYLBICYCLO[3.1.1]hept-2-eneChEBI
(1R,5R)-2,6,6-Trimethylbicyclo[3.1.1]hept-2-eneChEBI
(1R,5R)-alpha-PineneChEBI
alpha-Pinene(dextro)ChEBI
(1R,5R)-a-PineneGenerator
(1R,5R)-Α-pineneGenerator
a-Pinene(dextro)Generator
Α-pinene(dextro)Generator
(+)-a-PineneGenerator
(+)-Α-pineneGenerator
(+)-(1R)-alpha-PineneHMDB
(+)-(1R)-Α-pineneHMDB
(+)-(1R,5R)-alpha-PineneHMDB
(+)-(1R,5R)-Α-pineneHMDB
(+)-2-PineneHMDB
(1R)-(+)-alpha-PineneHMDB
(1R)-(+)-Α-pineneHMDB
(1R)-2,6,6-Trimethylbicyclo[3.1.1]hept-2-eneHMDB
(1R)-alpha-PineneHMDB
(1R)-Α-pineneHMDB
(1R,5R)-(+)-alpha-PineneHMDB
(1R,5R)-(+)-Α-pineneHMDB
(R)-(+)-alpha-PineneHMDB
(R)-(+)-Α-pineneHMDB
(±)-2-pineneHMDB
(±)-alpha-pineneHMDB
(±)-α-pineneHMDB
2,6,6-Trimethylbicyclo[3.1.1]hept-2-eneHMDB
2-PineneHMDB
alpha-PineneHMDB
Α-pineneHMDB
(+)-alpha-PineneHMDB
(1R,5R)-(+)-2-PinenePhytoBank
d-alpha-PinenePhytoBank
d-α-PinenePhytoBank
Chemical FormulaC10H16
Average Mass136.2340 Da
Monoisotopic Mass136.12520 Da
IUPAC Name(1R,5R)-2,6,6-trimethylbicyclo[3.1.1]hept-2-ene
Traditional Name(+)-α-pinene
CAS Registry NumberNot Available
SMILES
CC1=CC[C@@H]2C[C@H]1C2(C)C
InChI Identifier
InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3/t8-,9-/m1/s1
InChI KeyGRWFGVWFFZKLTI-RKDXNWHRSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Abies albaLOTUS Database
Abies magnificaLOTUS Database
Achillea fragrantissimaLOTUS Database
Achillea millefoliumLOTUS Database
Acokanthera oblongifoliaLOTUS Database
Acorus gramineusLOTUS Database
Agastache rugosaLOTUS Database
Aloysia citrodoraLOTUS Database
Angelica archangelicaLOTUS Database
Araucaria cunninghamiiLOTUS Database
Artemisia herba-albaLOTUS Database
Artemisia judaicaLOTUS Database
Artemisia vulgarisLOTUS Database
Artemisia xerophyticaLOTUS Database
Asarum canadenseLOTUS Database
Asarum europaeumLOTUS Database
Atherosperma moschatumLOTUS Database
Backhousia angustifoliaLOTUS Database
Callitropsis nootkatensisLOTUS Database
Calycanthus floridusLOTUS Database
Catha edulisLOTUS Database
Centella asiaticaLOTUS Database
Chamaecyparis obtusaLOTUS Database
Cinnamomum oliveriLOTUS Database
Cinnamomum verumLOTUS Database
Citrus junosLOTUS Database
Citrus reticulataLOTUS Database
Citrus unshiuLOTUS Database
Citrus wilsoniiLOTUS Database
Condea verticillataLOTUS Database
Coriandrum sativumLOTUS Database
Corymbia torellianaLOTUS Database
Croton malamboLOTUS Database
Cryptomeria japonicaLOTUS Database
Cryptotaenia japonicaLOTUS Database
Curio talinoidesLOTUS Database
Dacryodes excelsaLOTUS Database
Espeletiopsis guacharacaLOTUS Database
Eucalyptus crenulataLOTUS Database
Foeniculum vulgareLOTUS Database
Halocarpus bidwilliiLOTUS Database
Hartwrightia floridanaLOTUS Database
Heteroscyphus planusLOTUS Database
Homo sapiensLOTUS Database
Juniperus communisLOTUS Database
Juniperus drupaceaLOTUS Database
Juniperus oxycedrusLOTUS Database
Keteleeria davidianaLOTUS Database
Kippistia suaedifoliaLOTUS Database
Larix kaempferiLOTUS Database
Larix sibiricaLOTUS Database
Laurus nobilisLOTUS Database
Ligularia vellereaLOTUS Database
Lindera aggregataLOTUS Database
Lippia javanicaLOTUS Database
Machilus japonicaLOTUS Database
Machilus thunbergiiLOTUS Database
Magnolia obovataLOTUS Database
Melaleuca alternifoliaLOTUS Database
Mentha aquaticaLOTUS Database
Mentha piperitaLOTUS Database
Mentha rotundifoliaLOTUS Database
Molopospermum peloponnesiacumLOTUS Database
Monarda fistulosaLOTUS Database
Mosla chinensisLOTUS Database
Oenanthe aquaticaLOTUS Database
Parthenium argentatumLOTUS Database
Phebalium squamulosumLOTUS Database
Picea abiesLOTUS Database
Picea rubensLOTUS Database
Pieris napiLOTUS Database
Pinus heldreichiiLOTUS Database
Pinus monticolaLOTUS Database
Pinus mugo subsp. MugoLOTUS Database
Pinus palustrisLOTUS Database
Pinus sylvestrisLOTUS Database
Piper aduncumLOTUS Database
Pistacia atlanticaLOTUS Database
Pittosporum undulatumLOTUS Database
Pseudotsuga menziesiiLOTUS Database
Salvia officinalisLOTUS Database
Salvia sclareaLOTUS Database
Santolina chamaecyparissusLOTUS Database
Sideritis leucanthaLOTUS Database
Sium latifoliumLOTUS Database
Smallanthus fruticosusLOTUS Database
Solidago nemoralisLOTUS Database
Solidago odoraLOTUS Database
Tanacetum vulgareLOTUS Database
Thuja occidentalisLOTUS Database
Thuja plicataLOTUS Database
Thujopsis dolabrataLOTUS Database
Thymus vulgarisLOTUS Database
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Chemical Taxonomy
Description Belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassMonoterpenoids  
Direct ParentBicyclic monoterpenoids  
Alternative Parents
Substituents
  • Pinane monoterpenoid
    • 

  • Bicyclic monoterpenoid
    • 

  • Branched unsaturated hydrocarbon
    • 

  • Polycyclic hydrocarbon
    • 

  • Cyclic olefin
    • 

  • Unsaturated aliphatic hydrocarbon
    • 

  • Unsaturated hydrocarbon
    • 

  • Olefin
    • 

  • Hydrocarbon
    • 

  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic 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
logP3.66ALOGPS
logP2.8ChemAxon
logS-2.9ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity44.72 m³·mol⁻¹ChemAxon
Polarizability17.22 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0006525  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB013765  
KNApSAcK IDC00034999  
Chemspider ID74205  
KEGG Compound IDC06306  
BioCyc IDCPD-8754  
BiGG IDNot Available
Wikipedia LinkAlpha-Pinene  
METLIN IDNot Available
PubChem Compound82227  
PDB IDNot Available
ChEBI ID28261  
Good Scents IDNot Available
References
General References