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beta-THUJONE

PubChem CID: 91456

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Compound Synonyms beta-Thujone, (+)-Isothujone, (+)-Thujone, (+)-3-Thujone, 471-15-8, Isothujone, d-Isothujone, (+)-beta-Thujone, D-beta-Thujone, THUJONE, .beta.-Thujone, (1S,4S,5R)-(+)-3-thujanone, trans-thujone, 8ZI5R3T54Q, NSC 67392, 3-Thujanone, (1S,4S,5R)-(+)-, .BETA.-THUJONE [MI], cis-Thujone, (1S,4S,5R)-1-isopropyl-4-methylbicyclo[3.1.0]hexan-3-one, CHEBI:50045, (1s,4s,5r)-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-one, NSC-67392, [1S-(1alpha,4beta,5alpha)]-4-methyl-1-(1-methylethyl)bicyclo[3.1.0]hexan-3-one, (1S,4S,5R)-4-methyl-1-(propan-2-yl)bicyclo[3.1.0]hexan-3-one (1S,4S,5R)-thujan-3-one, BICYCLO(3.1.0)HEXAN-3-ONE, 4-METHYL-1-(1-METHYLETHYL)-, (1S,4S,5R), (+)-thujan-3-one, DTXSID20859476, UNII-8ZI5R3T54Q, NSC67392, beta Thujone, AI3-11501, EINECS 214-405-7, rel-(1R,4R,5S)-1-isopropyl-4-methylbicyclo(3.1.0)hexan-3-one, rel-(1R,4R,5S)-1-isopropyl-4-methylbicyclo[3.1.0]hexan-3-one, 3-isothujone, rel-(1R,4R,5S)-4-methyl-1-(propan-2-yl)bicyclo(3.1.0)hexan-3-one, rel-(1R,4R,5S)-4-methyl-1-(propan-2-yl)bicyclo[3.1.0]hexan-3-one, D-beta, NSC 407281, thujone (trans-), (+)-cis-Thujone, (+)-b-Thujone, 3-Thujanone (8CI), SCHEMBL337540, (1S,4S,5R)-thujan-3-one, CHEMBL3277898, DTXSID7057575, CHEBI:50044, DTXCID90209404, USMNOWBWPHYOEA-XKSSXDPKSA-N, rel-(1R,4R,5S)-thujan-3-one, (1S,4S,5R)-4-methyl-1-(propan-2-yl)bicyclo[3.1.0]hexan-3-one, (+)-Isothujone ((+)-beta-Thujone), AKOS006240449, LMPR0102120039, Bicyclo(3.1.0)hexan-3-one, 4-methyl-1-(1-methylethyl)-, (1S-(1-alpha,4-beta,5-alpha))-, NS00076400, C20260, beta-thujone, 1S-(1alpha,4beta,5alpha)-isomer, beta-thujone, (1S-(1alpha,4alpha,5alpha))-isomer, Q27121861
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
Description Thujone is a ketone and a monoterpene that occurs naturally in two diastereomeric forms: (-)-alpha-thujone and (+)-beta-thujone. It has a menthol odor. In addition to (-)-alpha-thujone and (+)-beta-thujone, there are their enantiomeric forms, (+)-alpha-thujone and (-)-beta-thujone. (+)-3-Thujone is found in many foods, some of which are peppermint, common sage, winter savory, and ginger.
Scaffold Graph Node Level OC1CC2CC2C1
Classyfire Subclass Monoterpenoids
Isotope Atom Count 0.0
Molecular Complexity 207.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 3.0
Iupac Name (1S,4S,5R)-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-one
Prediction Hob 1.0
Class Prenol lipids
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 2.3
Superclass Lipids and lipid-like molecules
Subclass Monoterpenoids
Gsk 4 400 Rule True
Molecular Formula C10H16O
Scaffold Graph Node Bond Level O=C1CC2CC2C1
Prediction Swissadme 0.0
Inchi Key USMNOWBWPHYOEA-XKSSXDPKSA-N
Silicos It Class Soluble
Fcsp3 0.9
Logs -2.262
Rotatable Bond Count 1.0
Logd 2.124
Synonyms -Thujone, (+)-&beta, -Thujone, (+)-3-Thujone, (+)-b-Thujone, (+)-beta-Thujone, (+)-cis-Thujone, (+)-Isothujone, (+)-Thujone, (1S,4S,5R)-(+)-3-Thujanone, (1S,4S,5R)-1-Isopropyl-4-methylbicyclo[3.1.0]hexan-3-one, [1S-(1a,4b,5a)]-4-Methyl-1-(1-methylethyl)bicyclo[3.1.0]hexan-3-one, [1S-(1alpha,4beta,5alpha)]-4-Methyl-1-(1-methylethyl)bicyclo[3.1.0]hexan-3-one, [1S-(1α,4β,5α)]-4-methyl-1-(1-methylethyl)bicyclo[3.1.0]hexan-3-one, &beta, -Thujone, 3-Thujanone, (1S,4S,5R)-(+)-, b-Thujone, beta-Thujone, D-&beta, -Thujone, D-b-Thujone, D-beta, D-beta-Thujone, D-Isothujone, D-β-thujone, Isothujone, Thujone, (+)-, trans-Thujone, β-thujone, [1S-(1Α,4β,5α)]-4-methyl-1-(1-methylethyl)bicyclo[3.1.0]hexan-3-one, Β-thujone, D-Β-thujone, (+)-Β-thujone, alpha-Thujone, cis-Thujone, Thujone, (-)-Thujone, 3-Isothujone, 3-Thujanone, beta-Thujone, 1S-(1alpha,4beta,5alpha)-isomer, alpha, beta-Thujone, beta-Thujone, (1S-(1alpha,4alpha,5alpha))-isomer, beta-Thujone, (1alpha,4alpha,5alpha)-isomer, +-isothujone, beta-thujone, beta- thujone, d-thujone, thujone, beta, thujone,beta-, trans-thujone, trans-thujone (β-thujone), trans-thujone(=β-thujone, β- thujone, β-thujone
Esol Class Soluble
Functional Groups CC(C)=O
Compound Name beta-THUJONE
Kingdom Organic compounds
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
Molecular Framework Aliphatic homopolycyclic compounds
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
Taxonomy Direct Parent Bicyclic monoterpenoids
Np Classifier Superclass Monoterpenoids

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  • 108. Outgoing r'ship FOUND_IN to/from Salvia Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all
  • 109. Outgoing r'ship FOUND_IN to/from Salvia Pratensis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3389
  • 110. Outgoing r'ship FOUND_IN to/from Salvia Sclarea (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3389
  • 111. Outgoing r'ship FOUND_IN to/from Salvia Tomentosa (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1994.9698402
  • 112. Outgoing r'ship FOUND_IN to/from Salvia Verbenaca (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700369
  • 113. Outgoing r'ship FOUND_IN to/from Satureja Hortensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9712206
  • 114. Outgoing r'ship FOUND_IN to/from Satureja Montana (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all
  • 115. Outgoing r'ship FOUND_IN to/from Satureja Thymbra (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.9699404
  • 116. Outgoing r'ship FOUND_IN to/from Schinus Molle (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2014.947387
  • 117. Outgoing r'ship FOUND_IN to/from Senecio Chrysanthemoides (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1995.9698575
  • 118. Outgoing r'ship FOUND_IN to/from Senecio Nudicaulis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2018.1425642
  • 119. Outgoing r'ship FOUND_IN to/from Seriphidium Brevifolium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1992.9698005
  • 120. Outgoing r'ship FOUND_IN to/from Stachys Byzantina (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2003.9712262
  • 121. Outgoing r'ship FOUND_IN to/from Tagetes Erecta (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2004.9698767
  • 122. Outgoing r'ship FOUND_IN to/from Tagetes Lucida (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2004.9698767
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  • 131. Outgoing r'ship FOUND_IN to/from Tetraclinis Articulata (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2009.10643711
  • 132. Outgoing r'ship FOUND_IN to/from Teucrium Chamaedrys (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2010.10643808
  • 133. Outgoing r'ship FOUND_IN to/from Teucrium Polium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2018.1493406
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  • 136. Outgoing r'ship FOUND_IN to/from Thymbra Capitata (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730050408
  • 137. Outgoing r'ship FOUND_IN to/from Thymus Fedtschenkoi (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1036
  • 138. Outgoing r'ship FOUND_IN to/from Thymus Migricus (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1036
  • 139. Outgoing r'ship FOUND_IN to/from Thymus Serpyllum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730050408
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  • 142. Outgoing r'ship FOUND_IN to/from Torilis Leptophylla (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10662596
  • 143. Outgoing r'ship FOUND_IN to/from Viscum Album (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9701029
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  • 145. Outgoing r'ship FOUND_IN to/from Zingiber Officinale (Plant) Rel Props:Source_db:fooddb_chem_all