This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration. This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration.

Sabinene hydrate

PubChem CID: 62367

Connections displayed (default: 10).
Loading graph...

ℹ️ Click here to know more about the properties
Compound Synonyms Sabinene hydrate, 4-Thujanol, 546-79-2, 5-Isopropyl-2-methylbicyclo[3.1.0]hexan-2-ol, 2-methyl-5-propan-2-ylbicyclo[3.1.0]hexan-2-ol, (Z)-Sabinene hydrate, cis-4-thujanol, Bicyclo(3.1.0)hexan-2-ol, 2-methyl-5-(1-methylethyl)-, Bicyclo[3.1.0]hexan-2-ol, 2-methyl-5-(1-methylethyl)-, cis-Thujane-4-ol, 4-Thujanol (natural), cis-Sabinenehydrate, Bicyclo[3.1.0]hexan-2-ol, 2-methyl-5-(1-methylethyl)-, 4-Thujanol (6CI,7CI,8CI), 2-Methyl-5-(1-methylethyl)bicyclo[3.1.0]hexan-2-ol, Sabinene hydrate, EINECS 208-911-7, 4-Thujanol 100 microg/mL in Acetonitrile, sabinene hydrate (cis-), SCHEMBL438844, CHEMBL5305985, CHEBI:16377, DTXSID40862164, (1.alpha.,2.beta.,5.alpha.)-2-Methyl-5-(1-methylethyl)bicyclo(3.1.0)hexan-2-ol, Bicyclo[3.1.0]hexan-2-ol, 2-methyl-5-(1-methylethyl)-, (1.alpha.,2.beta.,5.alpha.)-, QAA53755, FS146170, DB-052630, NS00013239, G82585, Q27101876, 4-Thujanol, 2- Methyl- 5- (1- methylethyl) -bicyclo[3.1.0] hexan- 2- ol
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 20.2
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CC2CC2C1
Np Classifier Class Thujane monoterpenoids
Deep Smiles CCCCCCC5C6))C)O)))))C
Heavy Atom Count 11.0
Classyfire Class Prenol lipids
Description 4-thujanol, also known as sabinenehydrate, 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. 4-thujanol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). 4-thujanol is an eucalyptus, green, and minty tasting compound and can be found in a number of food items such as spearmint, cornmint, winter savory, and mandarin orange (clementine, tangerine), which makes 4-thujanol a potential biomarker for the consumption of these food products.
Scaffold Graph Node Level C1CC2CC2C1
Classyfire Subclass Monoterpenoids
Isotope Atom Count 0.0
Molecular Complexity 187.0
Database Name cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 2-methyl-5-propan-2-ylbicyclo[3.1.0]hexan-2-ol
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 2.1
Gsk 4 400 Rule True
Molecular Formula C10H18O
Scaffold Graph Node Bond Level C1CC2CC2C1
Prediction Swissadme 0.0
Inchi Key KXSDPILWMGFJMM-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 1.0
Logs -1.824
Rotatable Bond Count 1.0
Logd 2.004
Synonyms 2-Methyl-5-(1-methylethyl)bicyclo[3.1.0]hexan-2-ol, 9CI, 5-Isopropyl-2-methylbicyclo[3.1.0]hexan-2-ol, FEMA 3239, Sabina hydrate, Sabinene hydrate, sabine hydrate, sabinene hydrate, sabinene hydrate, sabinene hydrate (trans), sabinene hydrate*, sabinene hydrate-1
Esol Class Soluble
Functional Groups CO
Compound Name Sabinene hydrate
Prediction Hob Swissadme 0.0
Exact Mass 154.136
Formal Charge 0.0
Monoisotopic Mass 154.136
Hydrogen Bond Acceptor Count 1.0
Molecular Weight 154.25
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 3.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -2.0659686
Inchi InChI=1S/C10H18O/c1-7(2)10-5-4-9(3,11)8(10)6-10/h7-8,11H,4-6H2,1-3H3
Smiles CC(C)C12CCC(C1C2)(C)O
Nring 2.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Monoterpenoids

  • 1. Outgoing r'ship FOUND_IN to/from Amomum Villosum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1989.9697780
  • 2. Outgoing r'ship FOUND_IN to/from Annona Stenophylla (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1115
  • 3. Outgoing r'ship FOUND_IN to/from Anthriscus Cerefolium (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1310633
  • 4. Outgoing r'ship FOUND_IN to/from Anthriscus Nemorosa (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1310633
  • 5. Outgoing r'ship FOUND_IN to/from Artemisia Argyi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Artemisia Capillaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Artemisia Gmelinii (Plant) Rel Props:Reference:ISBN:9788172362089
  • 8. Outgoing r'ship FOUND_IN to/from Artemisia Maritima (Plant) Rel Props:Reference:ISBN:9788172362089
  • 9. Outgoing r'ship FOUND_IN to/from Artemisia Montana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Artemisia Princeps (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Asarum Heterotropoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Asarum Sieboldii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Boswellia Sacra (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9700833
  • 14. Outgoing r'ship FOUND_IN to/from Chrysanthemum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Chrysanthemum Morifolium (Plant) Rel Props:Source_db:npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Chrysanthemum Zawadskii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Cinnamomum Glanduliferum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1994.9699349
  • 18. Outgoing r'ship FOUND_IN to/from Citrus Latifolia (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1438
  • 19. Outgoing r'ship FOUND_IN to/from Citrus Limon (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1438
  • 20. Outgoing r'ship FOUND_IN to/from Citrus Maxima (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2011.9700445
  • 21. Outgoing r'ship FOUND_IN to/from Citrus Medica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 22. Outgoing r'ship FOUND_IN to/from Citrus Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all
  • 23. Outgoing r'ship FOUND_IN to/from Citrus Reticulate (Plant) Rel Props:Source_db:npass_chem_all
  • 24. Outgoing r'ship FOUND_IN to/from Cryptomeria Japonica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1991.9697930
  • 25. Outgoing r'ship FOUND_IN to/from Curcuma Kwangsiensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 26. Outgoing r'ship FOUND_IN to/from Curcuma Longa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 27. Outgoing r'ship FOUND_IN to/from Curcuma Phaeocaulis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 28. Outgoing r'ship FOUND_IN to/from Curcuma Wenyujin (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 29. Outgoing r'ship FOUND_IN to/from Daucus Carota (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 30. Outgoing r'ship FOUND_IN to/from Elettaria Cardamomum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 31. Outgoing r'ship FOUND_IN to/from Foeniculum Vulgare (Plant) Rel Props:Source_db:npass_chem_all
  • 32. Outgoing r'ship FOUND_IN to/from Hansenia Forbesii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 33. Outgoing r'ship FOUND_IN to/from Houttuynia Cordata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 34. Outgoing r'ship FOUND_IN to/from Hyssopus Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2016.1153001
  • 35. Outgoing r'ship FOUND_IN to/from Laggera Pterodonta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 36. Outgoing r'ship FOUND_IN to/from Laurus Nobilis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1417060
  • 37. Outgoing r'ship FOUND_IN to/from Lavandula Angustifolia (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2018.1503068
  • 38. Outgoing r'ship FOUND_IN to/from Mentha Arvensis (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all
  • 39. Outgoing r'ship FOUND_IN to/from Mentha Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 40. Outgoing r'ship FOUND_IN to/from Mentha Longifolia (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730030105
  • 41. Outgoing r'ship FOUND_IN to/from Mentha Spicata (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all
  • 42. Outgoing r'ship FOUND_IN to/from Myristica Fragrans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 43. Outgoing r'ship FOUND_IN to/from Nigella Sativa (Plant) Rel Props:Reference:https://doi.org/10.1080/0972-060x.2003.10643331
  • 44. Outgoing r'ship FOUND_IN to/from Ocimum Americanum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2001.9699590
  • 45. Outgoing r'ship FOUND_IN to/from Origanum Majorana (Plant) Rel Props:Reference:ISBN:9770972795006
  • 46. Outgoing r'ship FOUND_IN to/from Piper Nigrum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 47. Outgoing r'ship FOUND_IN to/from Polygala Senega (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730100408
  • 48. Outgoing r'ship FOUND_IN to/from Rosmarinus Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972-060x.2003.10643331
  • 49. Outgoing r'ship FOUND_IN to/from Salvia Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9712048
  • 50. Outgoing r'ship FOUND_IN to/from Salvia Virgata (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2007.10643550
  • 51. Outgoing r'ship FOUND_IN to/from Satureja Montana (Plant) Rel Props:Source_db:fooddb_chem_all
  • 52. Outgoing r'ship FOUND_IN to/from Tanacetum Parthenium (Plant) Rel Props:Reference:ISBN:9780896038776
  • 53. Outgoing r'ship FOUND_IN to/from Thymus Quinquecostatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 54. Outgoing r'ship FOUND_IN to/from Thymus Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 55. Outgoing r'ship FOUND_IN to/from Zanthoxylum Bungeanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 56. Outgoing r'ship FOUND_IN to/from Zanthoxylum Piperitum (Plant) Rel Props:Source_db:npass_chem_all
  • 57. Outgoing r'ship FOUND_IN to/from Zanthoxylum Schinifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 58. Outgoing r'ship FOUND_IN to/from Zataria Multiflora (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2002.9699800
  • 59. Outgoing r'ship FOUND_IN to/from Zea Mays (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 60. Outgoing r'ship FOUND_IN to/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
Back to Browse   Back to Home