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beta-Thujene

PubChem CID: 520384

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Compound Synonyms beta-Thujene, 2-Thujene, Bicyclo[3.1.0]hex-2-ene, 4-methyl-1-(1-methylethyl)-, 28634-89-1, 4-methyl-1-propan-2-ylbicyclo[3.1.0]hex-2-ene, .beta.-Thujene, Bicyclo[3.1.0]hex-2-ene,4-, CHEBI:138047, GJYKUZUTZNTBEC-UHFFFAOYSA-N, 1-Isopropyl-4-methylbicyclo[3.1.0]hex-2-ene, C21702, Q408209, 4-methyl-1-(propan-2-yl)bicyclo[3.1.0]hex-2-ene
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 0.0
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CC2CC2C1
Np Classifier Class Thujane monoterpenoids
Deep Smiles CCC=CCC5C3))CC)C
Heavy Atom Count 10.0
Classyfire Class Prenol lipids
Description Beta-thujene, also known as β-thujene, is a member of the class of compounds known as bicyclic monoterpenoids. Bicyclic monoterpenoids are monoterpenoids containing exactly 2 rings, which are fused to each other. Beta-thujene can be found in rosemary, which makes beta-thujene a potential biomarker for the consumption of this food product.
Scaffold Graph Node Level C1CC2CC2C1
Classyfire Subclass Monoterpenoids
Isotope Atom Count 0.0
Molecular Complexity 178.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 4-methyl-1-propan-2-ylbicyclo[3.1.0]hex-2-ene
Prediction Hob 1.0
Class Prenol lipids
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 3.4
Superclass Lipids and lipid-like molecules
Subclass Monoterpenoids
Gsk 4 400 Rule True
Molecular Formula C10H16
Scaffold Graph Node Bond Level C1=CC2CC2C1
Prediction Swissadme 0.0
Inchi Key GJYKUZUTZNTBEC-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.8
Logs -3.892
Rotatable Bond Count 1.0
Logd 3.858
Synonyms b-Thujene, Β-thujene, beta-thujene, thujene, β-thujene
Esol Class Soluble
Functional Groups CC=CC
Compound Name beta-Thujene
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 136.125
Formal Charge 0.0
Monoisotopic Mass 136.125
Hydrogen Bond Acceptor Count 0.0
Molecular Weight 136.23
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 3.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aliphatic homopolycyclic compounds
Lipinski Rule Of 5 True
Esol -2.7669756000000003
Inchi InChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h4-5,7-9H,6H2,1-3H3
Smiles CC1C=CC2(C1C2)C(C)C
Nring 2.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Bicyclic monoterpenoids
Np Classifier Superclass Monoterpenoids

  • 1. Outgoing r'ship FOUND_IN to/from Ajania Fruticulosa (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199903/04)14:2<112::aid-ffj786>3.0.co;2-1
  • 2. Outgoing r'ship FOUND_IN to/from Artemisia Absinthium (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2010.10643792
  • 3. Outgoing r'ship FOUND_IN to/from Artemisia Annua (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Artemisia Apiacea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Artemisia Vulgaris (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2010.10643792
  • 6. Outgoing r'ship FOUND_IN to/from Chrysanthemum Morifolium (Plant) Rel Props:Source_db:npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Cinnamomum Verum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2009.10643695
  • 8. Outgoing r'ship FOUND_IN to/from Citrus Aurantium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Citrus Medica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Citrus Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Citrus Unshiu (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Cnidium Monnieri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Cnidium Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Cupressus Macrocarpa (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2018.1496857
  • 15. Outgoing r'ship FOUND_IN to/from Cupressus Sempervirens (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2018.1496857
  • 16. Outgoing r'ship FOUND_IN to/from Cymbopogon Flexuosus (Plant) Rel Props:Reference:ISBN:9788183602525
  • 17. Outgoing r'ship FOUND_IN to/from Cyperus Rotundus (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.963168
  • 18. Outgoing r'ship FOUND_IN to/from Dracocephalum Moldavica (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2009.10643761
  • 19. Outgoing r'ship FOUND_IN to/from Elettaria Cardamomum (Plant) Rel Props:Reference:ISBN:9788172362140
  • 20. Outgoing r'ship FOUND_IN to/from Eucalyptus Camaldulensis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.935019
  • 21. Outgoing r'ship FOUND_IN to/from Feronia Limonia (Plant) Rel Props:Reference:ISBN:9770972795006
  • 22. Outgoing r'ship FOUND_IN to/from Ferula Galbaniflua (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2002.9699856
  • 23. Outgoing r'ship FOUND_IN to/from Foeniculum Vulgare (Plant) Rel Props:Reference:ISBN:9788185042145
  • 24. Outgoing r'ship FOUND_IN to/from Hypericum Perforatum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972-060x.2004.10643407
  • 25. Outgoing r'ship FOUND_IN to/from Illicium Difengpi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 26. Outgoing r'ship FOUND_IN to/from Khaya Senegalensis (Plant) Rel Props:Reference:ISBN:9770972795006
  • 27. Outgoing r'ship FOUND_IN to/from Laurus Nobilis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730080608
  • 28. Outgoing r'ship FOUND_IN to/from Ligusticum Sinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 29. Outgoing r'ship FOUND_IN to/from Mentha Arvensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 30. Outgoing r'ship FOUND_IN to/from Mentha Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 31. Outgoing r'ship FOUND_IN to/from Murraya Koenigii (Plant) Rel Props:Reference:ISBN:9788172362461
  • 32. Outgoing r'ship FOUND_IN to/from Myristica Fragrans (Plant) Rel Props:Reference:ISBN:9770972795006
  • 33. Outgoing r'ship FOUND_IN to/from Oplopanax Elatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 34. Outgoing r'ship FOUND_IN to/from Origanum Majorana (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2011.10643601
  • 35. Outgoing r'ship FOUND_IN to/from Origanum Onites (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730080608
  • 36. Outgoing r'ship FOUND_IN to/from Origanum Vulgare (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1404497
  • 37. Outgoing r'ship FOUND_IN to/from Periploca Sepium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 38. Outgoing r'ship FOUND_IN to/from Persea Americana (Plant) Rel Props:Reference:ISBN:9788172362461
  • 39. Outgoing r'ship FOUND_IN to/from Peucedanum Officinale (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2009.9700128
  • 40. Outgoing r'ship FOUND_IN to/from Pinus Pinaster (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.990
  • 41. Outgoing r'ship FOUND_IN to/from Platycladus Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 42. Outgoing r'ship FOUND_IN to/from Rosmarinus Officinalis (Plant) Rel Props:Source_db:fooddb_chem_all
  • 43. Outgoing r'ship FOUND_IN to/from Salvia Virgata (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2007.10643550
  • 44. Outgoing r'ship FOUND_IN to/from Solidago Canadensis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644103
  • 45. Outgoing r'ship FOUND_IN to/from Thymus Serpyllum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2010.10643816
  • 46. Outgoing r'ship FOUND_IN to/from Thymus Vulgaris (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730090613
  • 47. Outgoing r'ship FOUND_IN to/from Trachyspermum Ammi (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2019.1612281
  • 48. Outgoing r'ship FOUND_IN to/from Vitex Negundo (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 49. Outgoing r'ship FOUND_IN to/from Zanthoxylum Armatum (Plant) Rel Props:Reference:ISBN:9788172360818
  • 50. Outgoing r'ship FOUND_IN to/from Zanthoxylum Bungeanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 51. Outgoing r'ship FOUND_IN to/from Zanthoxylum Piperitum (Plant) Rel Props:Source_db:npass_chem_all
  • 52. Outgoing r'ship FOUND_IN to/from Zanthoxylum Schinifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 53. Outgoing r'ship FOUND_IN to/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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