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Showing NP-Card for α-thujene (NP0262761)

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Record Information
Version1.0
Created at2022-09-08 05:43:35 UTC
Updated at2022-09-08 05:43:35 UTC
NP-MRD IDNP0262761
Secondary Accession NumbersNone
Natural Product Identification
Common Nameα-thujene
DescriptionAlpha thujene, also known as α thujene, belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. α-thujene is found in Achillea abrotanoides, Achillea grandifolia, Achillea millefolium, Achillea nana, Achillea nobilis, Acorus calamus, Aframomum angustifolium, Ajuga chamaepitys, Aloysia triphylla, Alpinia conchigera, Alpinia latilabris, Alpinia zerumbet, Anethum graveolens, Angelica archangelica, Artemisia annua, Artemisia arborescens, Artemisia herba-alba, Artemisia sericea, Artemisia thuscula, Artemisia vulgaris, Aster scaber, Athamanta macedonica, Baccharis dracunculifolia, Baccharis linearifolia, Baeckea frutescens, Blepharocalyx salicifolius, Blepharocalyx tweediei, Boswellia frereana, Boswellia sacra, Bothriochloa bladhii, Brassica napus, Callistemon linearis, Calyptranthes spruceana, Canella winterana, Cannabis sativa, Cantinoa mutabilis, Chamaecyparis formosensis, Chamaecyparis lawsoniana, Chamaecyparis pisifera, Chrysanthemum indicum, Chrysanthemum morifolium, Cistus incanus, Citrus limon, Citrus medica, Citrus natsudaidai, Citrus reticulata, Citrus unshiu, Commiphora africana, Commiphora gurreh, Conyza sumatrensis, Coriandrum sativum, Croton micans, Croton sarcopetalus, Cryptotaenia japonica, Curcuma pierreana, Cymbopogon flexuosus, Diplotaenia cachrydifolia, Dracocephalum aucheri, Elsholtzia pilosa, Coespeletia timotensis, Espeletia weddellii, Eucalyptus apodophylla, Eucalyptus camaldulensis, Eucalyptus cladocalyx, Eucalyptus dealbata, Eucalyptus delegatensis, Eucalyptus globulus, Eugenia dysenterica, Ferulago nodosa, Grindelia pulchella, Hedychium coronarium, Hedychium spicatum, Hedyosmum mexicanum, Helichrysum odoratissimum, Heracleum dissectum, Heracleum persicum, Hyssopus officinalis, Juniperus monticola, Lavandula angustifolia, Leonotis leonurus, Lepechinia chamaedryoides, Lepechinia floribunda, Lippia graveolens, Lippia origanoides, Liquidambar styraciflua, Mangifera indica, Melaleuca alternifolia, Melaleuca linariifolia, Melaleuca quinquenervia, Micromeria biflora, Micromeria maderensis, Monarda fistulosa, Monardella hypoleuca, Mosla cavaleriei, Mosla chinensis, Myrtus communis, Nepeta crispa, Ocimum basilicum, Ocimum gratissimum, Origanum acutidens, Origanum minutiflorum, Origanum onites, Origanum syriacum, Origanum vulgare, Pelargonium citronellum, Pelargonium quercifolium, Persicaria minor, Petroselinum crispum, Phlomis fruticosa, Phyla dulcis, Pimenta racemosa, Pimpinella anisum, Pinus pumila, Piper aduncum, Piper auritum, Piper guineense, Piper marginatum, Piper sylvestre, Pittosporum balfourii, Platycladus orientalis, Porophyllum ruderale, Psiadia altissima, Psidium salutare, Quercus ilex, Renealmia floribunda, Rhanterium epapposum, Salvia cuspidata, Salvia dorisiana, Salvia hydrangea, Salvia officinalis, Salvia rosmarinus, Salvia sclarea, Salvia tomentosa, Satureja cuneifolia, Satureja hortensis, Scalesia aspera, Sequoia sempervirens, Sideritis perfoliata, Stachys aegyptiaca, Syzygium aromaticum, Tagetes minuta, Tambourissa leptophylla, Tanacetum parthenium, Tanacetum vulgare, Teucrium salviastrum, Thuja occidentalis, Thymbra spicata, Thymus carmanicus, Thymus kotschyanus, Thymus pubescens, Thymus revolutus, Thymus vulgaris, Thymus zygioides, Toddalia asiatica, Trachyspermum ammi, Trichostema dichotomum, Chrysopogon zizanioides, Vitex agnus-castus, Vitex negundo, Xenophyllum poposum, Xylopia aromatica, Zanthoxylum armatum, Zanthoxylum bungeanum, Zanthoxylum schinifolium, Zingiber officinale and Zingiber zerumbet. It was first documented in 2022 (PMID: 36091238). Based on a literature review a significant number of articles have been published on alpha thujene (PMID: 36080231) (PMID: 35999251) (PMID: 35642401) (PMID: 35567189).
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0262761 (α-thujene)


  Mrv1652309082207432D          

 10 11  0  0  1  0            999 V2000
    2.4975    2.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2425    1.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7275    0.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2425    0.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4579    0.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1224   -0.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6073   -0.9474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3019   -0.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7434    0.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4579    1.2987    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  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
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
 10  9  1  6  0  0  0
  2 10  1  0  0  0  0
  5 10  1  0  0  0  0
M  END
Download

3D MOL for NP0262761 (α-thujene)

     RDKit          3D

 26 27  0  0  0  0  0  0  0  0999 V2000
    3.3212    0.8720    0.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0709    0.1596    0.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9669   -1.0315   -0.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5616   -1.4626   -0.5701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2331   -0.2732   -0.1720 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6026   -0.5499    0.3585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5532   -0.4902   -0.8391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0720    0.4352    1.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0598    1.0526   -0.8373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7138    0.6689    0.4195 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2929    1.3347    1.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4274    1.7323   -0.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2261    0.2322    0.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7881   -1.6925   -0.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3659   -2.2856    0.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3213   -1.7926   -1.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6534   -1.5889    0.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9672    0.5340   -0.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9823   -0.6940   -1.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3586   -1.2369   -0.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9536   -0.0313    1.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4783    1.3589    0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2980    0.6591    2.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4410    1.0342   -1.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8205    1.8126   -0.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5356    1.2429    1.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0
  6  8  1  0
  5  6  1  1
  5  9  1  0
  9 10  1  0
 10  2  1  0
  2  1  1  0
  2  3  2  0
  3  4  1  0
 10  5  1  0
  4  5  1  0
  7 18  1  0
  7 19  1  0
  7 20  1  0
  6 17  1  0
  8 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  1
  1 11  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  4 15  1  0
  4 16  1  0
M  END
Download

3D SDF for NP0262761 (α-thujene)


  Mrv1652309082207432D          

 10 11  0  0  1  0            999 V2000
    2.4975    2.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2425    1.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7275    0.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2425    0.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4579    0.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1224   -0.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6073   -0.9474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3019   -0.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7434    0.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4579    1.2987    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  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
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
 10  9  1  6  0  0  0
  2 10  1  0  0  0  0
  5 10  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0262761

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C12C[C@@H]1C(C)=CC2

> <INCHI_IDENTIFIER>
InChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h4,7,9H,5-6H2,1-3H3/t9-,10?/m1/s1

> <INCHI_KEY>
KQAZVFVOEIRWHN-YHMJZVADSA-N

> <FORMULA>
C10H16

> <MOLECULAR_WEIGHT>
136.238

> <EXACT_MASS>
136.125200515

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
17.36908383182032

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R)-2-methyl-5-(propan-2-yl)bicyclo[3.1.0]hex-2-ene

> <JCHEM_LOGP>
2.801661446333333

> <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>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(-)-α-thujene

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0262761 (α-thujene)

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PDB for NP0262761 (α-thujene)
HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0       4.662   4.365   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.186   2.900   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.091   1.654   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.186   0.408   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.721   0.884   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.095  -0.523   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.000  -1.768   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.563  -0.684   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.388   1.654   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.721   2.424   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    9   10                                             
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    5   10                                                       
CONECT   10    9    2    5                                                  
MASTER        0    0    0    0    0    0    0    0   10    0   22    0
END

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3D PDB for NP0262761 (α-thujene)
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SMILES for NP0262761 (α-thujene)
CC(C)C12C[C@@H]1C(C)=CC2
Download
INCHI for NP0262761 (α-thujene)
InChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h4,7,9H,5-6H2,1-3H3/t9-,10?/m1/s1
Download
View in JSmol
Synonyms
ValueSource
a ThujeneGenerator
Α thujeneGenerator
Chemical FormulaC10H16
Average Mass136.2380 Da
Monoisotopic Mass136.12520 Da
IUPAC Name(1R)-2-methyl-5-(propan-2-yl)bicyclo[3.1.0]hex-2-ene
Traditional Name(-)-α-thujene
CAS Registry NumberNot Available
SMILES
CC(C)C12C[C@@H]1C(C)=CC2
InChI Identifier
InChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h4,7,9H,5-6H2,1-3H3/t9-,10?/m1/s1
InChI KeyKQAZVFVOEIRWHN-YHMJZVADSA-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 grandifoliaLOTUS Database
Achillea millefoliumLOTUS Database
Achillea nanaLOTUS Database
Achillea nobilisLOTUS Database
Acorus calamusLOTUS Database
Aframomum angustifoliumLOTUS Database
Ajuga chamaepitysLOTUS Database
Aloysia triphyllaLOTUS Database
Alpinia conchigeraLOTUS Database
Alpinia latilabrisLOTUS Database
Alpinia zerumbetLOTUS Database
Anethum graveolensLOTUS Database
Angelica archangelicaLOTUS Database
Artemisia annuaLOTUS Database
Artemisia arborescensLOTUS Database
Artemisia herba-albaLOTUS Database
Artemisia sericeaLOTUS Database
Artemisia thusculaLOTUS Database
Artemisia vulgarisLOTUS Database
Aster scaberLOTUS Database
Athamanta macedonicaLOTUS Database
Baccharis dracunculifoliaLOTUS Database
Baccharis linearifoliaLOTUS Database
Baeckea frutescensLOTUS Database
Blepharocalyx salicifoliusLOTUS Database
Blepharocalyx tweedieiLOTUS Database
Boswellia frereanaLOTUS Database
Boswellia sacraLOTUS Database
Bothriochloa bladhiiLOTUS Database
Brassica napusLOTUS Database
Callistemon linearisLOTUS Database
Calyptranthes spruceanaLOTUS Database
Canella winteranaLOTUS Database
Cannabis sativaLOTUS Database
Cantinoa mutabilisLOTUS Database
Chamaecyparis formosensisLOTUS Database
Chamaecyparis lawsonianaLOTUS Database
Chamaecyparis pisiferaLOTUS Database
Chrysanthemum indicumLOTUS Database
Chrysanthemum morifoliumLOTUS Database
Cistus incanusLOTUS Database
Citrus limonLOTUS Database
Citrus medicaLOTUS Database
Citrus natsudaidaiLOTUS Database
Citrus reticulataLOTUS Database
Citrus unshiuLOTUS Database
Commiphora africanaLOTUS Database
Commiphora gurrehLOTUS Database
Conyza sumatrensisLOTUS Database
Coriandrum sativumLOTUS Database
Croton micansLOTUS Database
Croton sarcopetalusLOTUS Database
Cryptotaenia japonicaLOTUS Database
Curcuma pierreanaLOTUS Database
Cymbopogon flexuosusLOTUS Database
Diplotaenia cachrydifoliaLOTUS Database
Dracocephalum aucheriLOTUS Database
Elsholtzia pilosaLOTUS Database
Espeletia timotensisLOTUS Database
Espeletia weddelliiLOTUS Database
Eucalyptus apodophyllaLOTUS Database
Eucalyptus camaldulensisLOTUS Database
Eucalyptus cladocalyxLOTUS Database
Eucalyptus dealbataLOTUS Database
Eucalyptus delegatensisLOTUS Database
Eucalyptus globulusLOTUS Database
Eugenia dysentericaLOTUS Database
Ferulago nodosaLOTUS Database
Grindelia pulchellaLOTUS Database
Hedychium coronariumLOTUS Database
Hedychium spicatumLOTUS Database
Hedyosmum mexicanumLOTUS Database
Helichrysum odoratissimumLOTUS Database
Heracleum dissectumLOTUS Database
Heracleum persicumLOTUS Database
Hyssopus officinalis L.LOTUS Database
Juniperus monticolaLOTUS Database
Lavandula angustifoliaLOTUS Database
Leonotis leonurusLOTUS Database
Lepechinia chamaedryoidesLOTUS Database
Lepechinia floribundaLOTUS Database
Lippia graveolensLOTUS Database
Lippia origanoidesLOTUS Database
Liquidambar styracifluaLOTUS Database
Mangifera indicaLOTUS Database
Melaleuca alternifoliaLOTUS Database
Melaleuca linariifoliaLOTUS Database
Melaleuca quinquenerviaLOTUS Database
Micromeria bifloraLOTUS Database
Micromeria maderensisLOTUS Database
Monarda fistulosaLOTUS Database
Monardella hypoleucaLOTUS Database
Mosla cavalerieiLOTUS Database
Mosla chinensisLOTUS Database
Myrtus communisLOTUS Database
Nepeta crispaLOTUS Database
Ocimum basilicumLOTUS Database
Ocimum gratissimumLOTUS Database
Origanum acutidensLOTUS Database
Origanum minutiflorumLOTUS Database
Origanum onitesLOTUS Database
Origanum syriacumLOTUS Database
Origanum vulgareLOTUS Database
Pelargonium citronellumLOTUS Database
Pelargonium quercifoliumLOTUS Database
Persicaria minorLOTUS Database
Petroselinum crispumLOTUS Database
Phlomis fruticosaLOTUS Database
Phyla dulcisLOTUS Database
Pimenta racemosaLOTUS Database
Pimpinella anisumLOTUS Database
Pinus pumilaLOTUS Database
Piper aduncumLOTUS Database
Piper auritumLOTUS Database
Piper guineenseLOTUS Database
Piper marginatumLOTUS Database
Piper sylvestreLOTUS Database
Pittosporum balfouriiLOTUS Database
Platycladus orientalisLOTUS Database
Porophyllum ruderaleLOTUS Database
Psiadia altissimaLOTUS Database
Psidium salutareLOTUS Database
Quercus ilexLOTUS Database
Renealmia floribundaLOTUS Database
Rhanterium epapposumLOTUS Database
Salvia cuspidataLOTUS Database
Salvia dorisianaLOTUS Database
Salvia hydrangeaLOTUS Database
Salvia officinalisLOTUS Database
Salvia rosmarinusLOTUS Database
Salvia sclareaLOTUS Database
Salvia tomentosaLOTUS Database
Satureja cuneifoliaLOTUS Database
Satureja hortensis L.LOTUS Database
Scalesia asperaLOTUS Database
Sequoia sempervirensLOTUS Database
Sideritis perfoliataLOTUS Database
Stachys aegyptiacaLOTUS Database
Syzygium aromaticumLOTUS Database
Tagetes minutaLOTUS Database
Tambourissa leptophyllaLOTUS Database
Tanacetum partheniumLOTUS Database
Tanacetum vulgareLOTUS Database
Teucrium salviastrumLOTUS Database
Thuja occidentalisLOTUS Database
Thymbra spicataLOTUS Database
Thymus carmanicusLOTUS Database
Thymus kotschyanusLOTUS Database
Thymus pubescensLOTUS Database
Thymus revolutusLOTUS Database
Thymus vulgarisLOTUS Database
Thymus zygioidesLOTUS Database
Toddalia asiaticaLOTUS Database
Trachyspermum ammiLOTUS Database
Trichostema dichotomumLOTUS Database
Vetiveria zizanioidesLOTUS Database
Vitex agnus-castusLOTUS Database
Vitex negundoLOTUS Database
Xenophyllum poposumLOTUS Database
Xylopia aromaticaLOTUS Database
Zanthoxylum armatumLOTUS Database
Zanthoxylum bungeanumLOTUS Database
Zanthoxylum schinifoliumLOTUS Database
Zingiber officinaleLOTUS Database
Zingiber zerumbetLOTUS 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
    • 

  • Branched unsaturated hydrocarbon
    • 

  • Polycyclic hydrocarbon
    • 

  • Cyclic olefin
    • 

  • Unsaturated aliphatic hydrocarbon
    • 

  • Unsaturated hydrocarbon
    • 

  • Olefin
    • 

  • Hydrocarbon
    • 

  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
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
logP2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity44.72 m³·mol⁻¹ChemAxon
Polarizability17.37 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID4954077  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6451618  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Fu M, Wang Y, Yu Y, Wen J, Cheong MS, Cheang WS, Wu J: Changes of volatile substance composition during processing of nine-processed tangerine peel (Jiuzhi Chenpi) determined by gas chromatography-ion mobility spectrometry. Front Nutr. 2022 Aug 24;9:963655. doi: 10.3389/fnut.2022.963655. eCollection 2022. [PubMed:36091238  ] 
  2. de Moraes AAB, de Jesus Pereira Franco C, Ferreira OO, Varela ELP, do Nascimento LD, Cascaes MM, da Silva DRP, Percario S, de Oliveira MS, de Aguiar Andrade EH: Myrcia paivae O.Berg (Myrtaceae) Essential Oil, First Study of the Chemical Composition and Antioxidant Potential. Molecules. 2022 Aug 25;27(17). pii: molecules27175460. doi: 10.3390/molecules27175460. [PubMed:36080231  ] 
  3. Ghassemi-Golezani K, Nikpour-Rashidabad N, Samea-Andabjadid S: Application of growth promoting hormones alters the composition and antioxidant potential of dill essential oil under salt stress. Sci Rep. 2022 Aug 23;12(1):14349. doi: 10.1038/s41598-022-18717-4. [PubMed:35999251  ] 
  4. Rasool S, Uttra MM, Saleem M, Ahmad F, Younus M, Abbas K, Amanullah -, Amin A: Determination of antioxidant and bimolecular protective effect of Berberis calliobotrys Aitch. ex Koehne extracts and essential oil against H2O2 induced oxidative damage to pBR 322 DNA and RBCs. Pak J Pharm Sci. 2022 Mar;35(2):465-471. [PubMed:35642401  ] 
  5. Salinas M, Calva J, Cartuche L, Valarezo E, Armijos C: Chemical Composition, Enantiomeric Distribution and Anticholinesterase and Antioxidant Activity of the Essential Oil of Diplosthephium juniperinum. Plants (Basel). 2022 Apr 28;11(9). pii: plants11091188. doi: 10.3390/plants11091188. [PubMed:35567189  ] 
  6. LOTUS database [Link]