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(+)-alpha-Thujone

PubChem CID: 12304612

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Compound Synonyms (+)-alpha-thujone, d-Thujone, (1R,4S,5S)-thujan-3-one, CHEBI:50043, (-)-Thujone, (1R,4S,5S)-1-isopropyl-4-methylbicyclo[3.1.0]hexan-3-one, (1R,4S,5S)-4-methyl-1-(propan-2-yl)bicyclo[3.1.0]hexan-3-one, d-Isothujone, cis-Thujone, .alpha.-Thujone, 3-Thujone, (1R,4S,5S)-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-one, THUJONE, (+)-thujan-3-one, 3-Thujanone, (-)-, (1R,4S,5S)-1-isopropyl-4-methylbicyclo(3.1.0)hexan-3-one, (1R,4S,5S)-4-methyl-1-(propan-2-yl)bicyclo(3.1.0)hexan-3-one, (1R,4S,5S)-4-methyl-1-propan-2-ylbicyclo(3.1.0)hexan-3-one, Thujone, cis, (1R,4S,5S)-4-methyl-1-(propan-2-yl)bicyclo(3.1.0)hexan-3-one, (1R,4S,5S)-thujan-3-one, (1R,4S,5S)-4-methyl-1-(propan-2-yl)bicyclo[3.1.0]hexan-3-one, (1R,4S,5S)-thujan-3-one, (Z)-Thujone, Bicyclo[3.1.0]hexan-3-one, 4-methyl-1-(1-methylethyl)-, [1S-(1.alpha.,4.alpha.,5.alpha.)]-, 1-Isopropyl-4-methylbicyclo[3.1.0]hexan-3-one #, Q27104745, 4-Methyl-1-(1-methylethyl)bicyclo[3.1.0]hexan-3-one-, (1S,4R,5R)-
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 17.1
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CC2CC2C1
Np Classifier Class Thujane monoterpenoids
Deep Smiles O=CC[C@@][C@H][C@@H]5C))C3))CC)C
Heavy Atom Count 11.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level OC1CC2CC2C1
Classyfire Subclass Monoterpenoids
Isotope Atom Count 0.0
Molecular Complexity 207.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 3.0
Iupac Name (1R,4S,5S)-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-one
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 2.3
Gsk 4 400 Rule True
Molecular Formula C10H16O
Scaffold Graph Node Bond Level O=C1CC2CC2C1
Prediction Swissadme 0.0
Inchi Key USMNOWBWPHYOEA-OYNCUSHFSA-N
Silicos It Class Soluble
Fcsp3 0.9
Logs -2.669
Rotatable Bond Count 1.0
Logd 2.379
Synonyms (-)-thujone, (z)-thujone
Esol Class Soluble
Functional Groups CC(C)=O
Compound Name (+)-alpha-Thujone
Prediction Hob Swissadme 0.0
Exact Mass 152.12
Formal Charge 0.0
Monoisotopic Mass 152.12
Hydrogen Bond Acceptor Count 1.0
Molecular Weight 152.23
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 -2.1479694
Inchi 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+/m0/s1
Smiles C[C@H]1[C@@H]2C[C@@]2(CC1=O)C(C)C
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 Artemisia Argyi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Artemisia Capillaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Artemisia Montana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Artemisia Nilagirica (Plant) Rel Props:Reference:ISBN:9770972795006
  • 5. Outgoing r'ship FOUND_IN to/from Artemisia Princeps (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Artemisia Vestita (Plant) Rel Props:Reference:ISBN:9770972795006
  • 7. Outgoing r'ship FOUND_IN to/from Cardamine Impatiens (Plant) Rel Props:Source_db:npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Chrysanthemum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Chrysanthemum Morifolium (Plant) Rel Props:Source_db:npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Foeniculum Vulgare (Plant) Rel Props:Source_db:npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Inula Helenium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Ligusticum Jeholense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Mentha Arvensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Mentha Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Salvia Carduacea (Plant) Rel Props:Source_db:npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Salvia Moorcroftiana (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2011.9700464
  • 17. Outgoing r'ship FOUND_IN to/from Salvia Officinalis (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279
  • 18. Outgoing r'ship FOUND_IN to/from Schisandra Henryi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Scrophularia Lepidota (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 20. Outgoing r'ship FOUND_IN to/from Senna Alexandrina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 21. Outgoing r'ship FOUND_IN to/from Thymus Quinquecostatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 22. Outgoing r'ship FOUND_IN to/from Thymus Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 23. Outgoing r'ship FOUND_IN to/from Veratrum Album (Plant) Rel Props:Source_db:npass_chem_all
  • 24. Outgoing r'ship FOUND_IN to/from Zanthoxylum Bungeanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 25. Outgoing r'ship FOUND_IN to/from Zanthoxylum Piperitum (Plant) Rel Props:Source_db:npass_chem_all
  • 26. Outgoing r'ship FOUND_IN to/from Zanthoxylum Schinifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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