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Showing NP-Card for (-)-alpha-Thujone (NP0137455)

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Record Information
Version2.0
Created at2022-05-30 16:52:58 UTC
Updated at2022-05-30 16:52:58 UTC
NP-MRD IDNP0137455
Secondary Accession NumbersNone
Natural Product Identification
Common Name(-)-alpha-Thujone
Description(-)-3-Isothujone, also known as thujone or alpha-thujone, 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, (-)-3-isothujone is considered to be an isoprenoid lipid molecule (-)-3-Isothujone is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral (-)-3-Isothujone is a bitter and cedarleaf tasting compound. Outside of the human body, (-)-3-Isothujone is found, on average, in the highest concentration within a few different foods, such as common sages, tarragons, and rosemaries and in a lower concentration in winter savories and hyssops (-)-3-Isothujone has also been detected, but not quantified in, several different foods, such as common oregano, summer savories, alcoholic beverages, pepper (c. Frutescens), and peppermints. This could make (-)-3-isothujone a potential biomarker for the consumption of these foods. (-)-alpha-Thujone is found in Achillea abrotanoides, Achillea fragrantissima, Achillea grandifolia, Achillea millefolium, Achillea nobilis, Aloysia citrodora, Aloysia triphylla, Alpinia zerumbet, Artemisia absinthium, Artemisia afra, Artemisia annua, Artemisia arborescens, Artemisia baldshuanica, Artemisia douglasiana, Artemisia gmelinii, Artemisia halophila, Artemisia jacutica, Artemisia ludoviciana, Artemisia salsoloides, Artemisia santonicum, Artemisia sericea, Artemisia thuscula, Artemisia tridentata, Artemisia vulgaris, Brucea javanica, Catha edulis, Cleonia lusitanica, Clinopodium grandiflorum, Commiphora gurreh, Cyclotrichium niveum, Hyssopus officinalis, Juniperus foetidissima, Melaleuca alternifolia, Micromeria biflora, Micromeria juliana, Origanum majorana, Origanum vulgare, Phlomis fruticosa, Rhododendron mucronulatum, Salvia absconditiflora, Salvia candidissima, Salvia cuspidata, Salvia fruticosa, Salvia officinalis, Salvia pisidica, Salvia pomifera, Salvia sclarea, Sideritis tragoriganum, Stagonosporopsis chrysanthemi, Tanacetum millefolium, Tanacetum vulgare, Taxus canadensis, Thuja occidentalis, Thuja plicata, Thymus fedtschenkoi, Thymus zygioides, Vitex agnus-castus and Xanthium strumarium. (-)-alpha-Thujone was first documented in 1999 (PMID: 17260254). The (1S,4R,5R)-stereoisomer of alpha-thujone (PMID: 24486357).
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0137455 ((-)-alpha-Thujone)


  Mrv1652309272007282D          

 11 12  0  0  0  0            999 V2000
 9997.0132 9999.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.4257 9998.0062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9997.6807 9998.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.9107 9997.3388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.5612 9999.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.9481 9998.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.3897 9999.8527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.7922 9998.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.6007 9998.0062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9996.3458 9998.7907    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.4653 9999.0457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  6  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  9 10  1  0  0  0  0
  9  8  1  1  0  0  0
  1 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9  2  1  0  0  0  0
 10  8  1  1  0  0  0
  3 11  2  0  0  0  0
M  END
Download

3D MOL for NP0137455 ((-)-alpha-Thujone)

     RDKit          3D

 27 28  0  0  0  0  0  0  0  0999 V2000
   -2.7809   -0.5113    0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4688   -0.0260    0.6530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6395    1.4694    0.8991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3163   -0.3191   -0.2507 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4756   -1.5645    0.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7327   -1.3293   -0.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3628   -2.1404   -1.3369 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0531    0.1105   -0.5018 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7716    0.3558    0.7942 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6737    0.7335   -0.5001 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2254    0.2182   -1.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9513    0.0348   -0.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7228   -1.6020   -0.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5931   -0.3176    0.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3164   -0.4997    1.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8632    1.8125    1.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4760    1.9893   -0.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6700    1.6999    1.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0633   -2.4514   -0.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7001   -1.5967    1.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5958    0.5360   -1.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0774   -0.6286    1.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7093    0.9187    0.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1499    0.9021    1.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5517    1.7765   -0.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2128   -0.4663   -2.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9796    0.8957   -2.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  4  2  1  1
  4 11  1  0
 11 10  1  0
 10  8  1  0
  8  9  1  0
  8  6  1  0
  6  7  2  0
  6  5  1  0
 10  4  1  0
  5  4  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  3 18  1  0
 11 26  1  0
 11 27  1  0
 10 25  1  1
  8 21  1  6
  9 22  1  0
  9 23  1  0
  9 24  1  0
  5 19  1  0
  5 20  1  0
M  END
Download

3D SDF for NP0137455 ((-)-alpha-Thujone)


  Mrv1652309272007282D          

 11 12  0  0  0  0            999 V2000
 9997.0132 9999.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.4257 9998.0062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9997.6807 9998.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.9107 9997.3388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.5612 9999.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.9481 9998.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.3897 9999.8527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.7922 9998.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.6007 9998.0062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9996.3458 9998.7907    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.4653 9999.0457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  6  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  9 10  1  0  0  0  0
  9  8  1  1  0  0  0
  1 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9  2  1  0  0  0  0
 10  8  1  1  0  0  0
  3 11  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0137455

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)[C@@]12C[C@@H]1[C@@H](C)C(=O)C2

> <INCHI_IDENTIFIER>
InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3/t7-,8-,10+/m1/s1

> <INCHI_KEY>
USMNOWBWPHYOEA-MRTMQBJTSA-N

> <FORMULA>
C10H16O

> <MOLECULAR_WEIGHT>
152.2334

> <EXACT_MASS>
152.120115134

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
17.936038628511856

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,4R,5R)-4-methyl-1-(propan-2-yl)bicyclo[3.1.0]hexan-3-one

> <ALOGPS_LOGP>
1.74

> <JCHEM_LOGP>
2.2839903843333342

> <ALOGPS_LOGS>
-2.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.422104234360747

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
44.5396

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thujone

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for NP0137455 ((-)-alpha-Thujone)

Download
PDB for NP0137455 ((-)-alpha-Thujone)
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    8661.0918665.315   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8661.8618662.945   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8662.3378664.409   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8662.7678661.699   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8658.3818664.885   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8657.2378663.855   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8658.0618666.392   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8658.8128663.262   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8660.3218662.945   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8659.8458664.409   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0    8663.8028664.885   0.000  0.00  0.00           O+0
CONECT    1    3   10                                                       
CONECT    2    3    4    9                                                  
CONECT    3    1    2   11                                                  
CONECT    4    2                                                            
CONECT    5    6    7   10                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    9   10                                                       
CONECT    9   10    8    2                                                  
CONECT   10    9    1    5    8                                             
CONECT   11    3                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   24    0
END

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3D PDB for NP0137455 ((-)-alpha-Thujone)
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SMILES for NP0137455 ((-)-alpha-Thujone)
CC(C)[C@@]12C[C@@H]1[C@@H](C)C(=O)C2
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INCHI for NP0137455 ((-)-alpha-Thujone)
InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3/t7-,8-,10+/m1/s1
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View in JSmol
Synonyms
ValueSource
(-)-3-ThujanoneChEBI
(1S,4R,5R)-(-)-3-ThujanoneChEBI
(1S,4R,5R)-1-Isopropyl-4-methylbicyclo[3.1.0]hexan-3-oneChEBI
[1S-(1alpha,4alpha,5alpha)]-4-Methyl-1-(1-methylethyl)bicyclo[3.1.0]hexan-3-oneChEBI
alpha-ThujoneChEBI
L-ThujoneChEBI
ThujonChEBI
ThujoneChEBI
[1S-(1a,4a,5a)]-4-Methyl-1-(1-methylethyl)bicyclo[3.1.0]hexan-3-oneGenerator
[1S-(1Α,4α,5α)]-4-methyl-1-(1-methylethyl)bicyclo[3.1.0]hexan-3-oneGenerator
a-ThujoneGenerator
Α-thujoneGenerator
(-)-a-ThujoneHMDB
(-)-alpha-ThujoneHMDB
(-)-IsothujoneHMDB
(-)-ThujoneHMDB
(-)-trans-ThujoneHMDB
(1S,4R,5R)-Thujan-3-oneHMDB
alpha-(-)-ThujoneHMDB
L-alpha-ThujoneHMDB
3-IsothujoneHMDB
3-ThujanoneHMDB
beta-Thujone, 1S-(1alpha,4beta,5alpha)-isomerHMDB
beta-ThujoneHMDB
beta-Thujone, (1S-(1alpha,4alpha,5alpha))-isomerHMDB
beta-Thujone, (1alpha,4alpha,5alpha)-isomerHMDB
alpha, beta-ThujoneMeSH
(+)-ThujoneMeSH
cis-ThujoneMeSH
(-)-3-IsothujoneKEGG
(1S,4R,5R)-4-Methyl-1-(1-methylethyl)bicyclo[3.1.0]hexan-3-onePhytoBank
(-)-α-ThujonePhytoBank
AbsintholPhytoBank
Chemical FormulaC10H16O
Average Mass152.2334 Da
Monoisotopic Mass152.12012 Da
IUPAC Name(1S,4R,5R)-4-methyl-1-(propan-2-yl)bicyclo[3.1.0]hexan-3-one
Traditional Namethujone
CAS Registry NumberNot Available
SMILES
CC(C)[C@@]12C[C@@H]1[C@@H](C)C(=O)C2
InChI Identifier
InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3/t7-,8-,10+/m1/s1
InChI KeyUSMNOWBWPHYOEA-MRTMQBJTSA-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
Achillea abrotanoidesLOTUS Database
Achillea fragrantissimaLOTUS Database
Achillea grandifoliaLOTUS Database
Achillea millefoliumLOTUS Database
Achillea nobilisLOTUS Database
Aloysia citrodoraLOTUS Database
Aloysia triphyllaLOTUS Database
Alpinia zerumbetLOTUS Database
Artemisia absinthiumLOTUS Database
Artemisia afraLOTUS Database
Artemisia annuaLOTUS Database
Artemisia arborescensLOTUS Database
Artemisia baldshuanicaLOTUS Database
Artemisia douglasianaLOTUS Database
Artemisia gmeliniiLOTUS Database
Artemisia halophilaLOTUS Database
Artemisia jacuticaLOTUS Database
Artemisia ludovicianaLOTUS Database
Artemisia salsoloidesLOTUS Database
Artemisia santonicumLOTUS Database
Artemisia sericeaLOTUS Database
Artemisia thusculaLOTUS Database
Artemisia tridentataLOTUS Database
Artemisia vulgarisLOTUS Database
Brucea javanicaLOTUS Database
Catha edulisLOTUS Database
Cleonia lusitanicaLOTUS Database
Clinopodium grandiflorumLOTUS Database
Commiphora gurrehLOTUS Database
Cyclotrichium niveumLOTUS Database
Hyssopus officinalis L.LOTUS Database
Juniperus foetidissimaLOTUS Database
Melaleuca alternifoliaLOTUS Database
Micromeria bifloraLOTUS Database
Micromeria julianaLOTUS Database
Origanum majoranaLOTUS Database
Origanum vulgareLOTUS Database
Phlomis fruticosaLOTUS Database
Rhododendron mucronulatumLOTUS Database
Salvia absconditifloraLOTUS Database
Salvia candidissimaLOTUS Database
Salvia cuspidataLOTUS Database
Salvia fruticosaLOTUS Database
Salvia officinalisLOTUS Database
Salvia pisidicaLOTUS Database
Salvia pomiferaLOTUS Database
Salvia sclareaLOTUS Database
Sideritis tragoriganumLOTUS Database
Stagonosporopsis chrysanthemiLOTUS Database
Tanacetum millefoliumLOTUS Database
Tanacetum vulgareLOTUS Database
Taxus canadensisLOTUS Database
Thuja occidentalisLOTUS Database
Thuja plicataLOTUS Database
Thymus fedtschenkoiLOTUS Database
Thymus zygioidesLOTUS Database
Vitex agnus-castusLOTUS Database
Xanthium strumariumLOTUS Database
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
  • Bicyclic monoterpenoid
    • 

  • Thujane monoterpenoid
    • 

  • Cyclic ketone
    • 

  • Ketone
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • 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
logP1.74ALOGPS
logP2.28ChemAxon
logS-2.5ALOGPS
pKa (Strongest Basic)-7.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity44.54 m³·mol⁻¹ChemAxon
Polarizability17.94 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0036115  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB014962  
KNApSAcK IDC00003064  
Chemspider ID229574  
KEGG Compound IDC09906  
BioCyc IDCPD-14067  
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound261491  
PDB IDNot Available
ChEBI ID9577  
Good Scents IDNot Available
References
General References
  1. Ahmad VU, Jassbi AR, Zafar FN, Tareen RB: The essential oil of Solvia cabulica. Planta Med. 1999 Mar;65(2):180-1. doi: 10.1055/s-2006-960462. [PubMed:17260254  ] 
  2. Rivera EM, Cid MP, Zunino P, Baiardi G, Salvatierra NA: Central alpha- and beta-thujone: similar anxiogenic-like effects and differential modulation on GABAA receptors in neonatal chicks. Brain Res. 2014 Mar 25;1555:28-35. doi: 10.1016/j.brainres.2014.01.039. Epub 2014 Jan 30. [PubMed:24486357  ]