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gamma-BISABOLENE, (E)-

PubChem CID: 5352437

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Compound Synonyms (E)-gamma-Bisabolene, 53585-13-0, gamma-Bisabolene, (E)-, gamma-Bisabolene, (4E)-, UNII-L8M7R52O3B, L8M7R52O3B, (4E)-1-methyl-4-(6-methylhept-5-en-2-ylidene)cyclohexene, Cyclohexene, 4-(1,5-dimethyl-4-hexenylidene)-1-methyl-, (E)-, (E)-.gamma.-Bisabolene, Cyclohexene, 4-(1,5-dimethyl-4-hexenylidene)-1-methyl-, (4E)-, Cyclohexene, 4-(1,5-dimethyl-4-hexen-1-ylidene)-1-methyl-, (4E)-, CHEBI:49239, (1E)-bisabola-1(10),4,7(11)-triene, (E)-?-BISABOLENE, 495-62-5, (4E)-1-Methyl-4-(6-methyl-5-hepten-2-ylidene)cyclohexene, (4E)-4-(1,5-dimethylhex-4-en-1-ylidene)-1-methylcyclohexene, (E)-1-Methyl-4-(6-methylhept-5-en-2-ylidene)cyclohex-1-ene, (1E)-bisabola-1(10),4,7(11)-triene (4E)-4-(1,5-dimethylhex-4-en-1-ylidene)-1-methylcyclohexene, 1-Methyl-4-(6-methylhept-5-en-2-ylidene)cyclohex-1-ene, .gamma.-Bisabolene, 2-Methyl-6-(4-methyl-3-cyclohexen-1-ylidene)-2-heptene, 4-(1,5-Dimethyl-4-hexen-1-ylidene)-1-methylcyclohexene, (E) gamma-bisabolene, 4-(1,5-Dimethyl-4-hexen-1-ylidene)-1-methylcyclohexene, (Z)-2,6,10-Bisabolatriene, (z)-laquo gammaRaquo -bisabolene, DTXSID101037435, .GAMMA.-BISABOLENE, (E)-, .GAMMA.-BISABOLENE, (4E)-, LMPR0103060005, (E)-gamma-Bisabolene, (E)-gamma-Bisabolene, C19748, Q27121554, (4e)-1-methyl-4-(6-methyl-5-hepten-2-yliden)cyclohexene, (4E)-4-(1,5-dimethyl-hex-4-enylidene)-1-methyl-cyclohexene, Cyclohexene, 4-(1,5-dimethyl-4-hexen-1-ylidene)-1-methyl-, (E)-, 11003-31-9
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 0.0
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CCCCC1
Np Classifier Class Bisabolane sesquiterpenoids
Deep Smiles CC=CCC/C=CCCC=CC6))C)))))/C)))))C
Heavy Atom Count 15.0
Classyfire Class Prenol lipids
Description Constituent of oil of myrrh and oil of lime. (Z)-2,6,10-Bisabolatriene is found in many foods, some of which are wild carrot, citrus, herbs and spices, and cumin.
Scaffold Graph Node Level CC1CCCCC1
Classyfire Subclass Sesquiterpenoids
Isotope Atom Count 0.0
Molecular Complexity 296.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name (4E)-1-methyl-4-(6-methylhept-5-en-2-ylidene)cyclohexene
Prediction Hob 1.0
Class Prenol lipids
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 4.7
Superclass Lipids and lipid-like molecules
Subclass Sesquiterpenoids
Gsk 4 400 Rule False
Molecular Formula C15H24
Scaffold Graph Node Bond Level C=C1CC=CCC1
Prediction Swissadme 0.0
Inchi Key XBGUIVFBMBVUEG-PFONDFGASA-N
Silicos It Class Soluble
Fcsp3 0.6
Logs -5.523
Rotatable Bond Count 3.0
Logd 4.517
Synonyms (z)-&laquo, gamma&raquo, -bisabolene, (e)-g-Bisabolene, (e)-gamma-Bisabolene, (e)-γ-bisabolene, (Z)-Laquo gammaraquo -bisabolene, 1-methyl-4-(1,5-dimethyl-4-hexenylidene)-1-cyclohexene, 2-Heptene, 2-methyl-6-(4-methyl-3-cyclohexen-1-ylidene)-, 2-methyl-6-(4-methyl-3-cyclohexen-1-ylidene)-2-heptene, 4-(1,5-Dimethyl-4-hexenylidene)-1-methylcyclohexene, 9CI, 4-(1,5-dimethylhex-4-en-1-ylidene)-1-methylcyclohexene, 6-Methyl-2-(4-methylcyclohex-3-enyl)hept-1,5-diene, a-Bisabolene (obsol.), bisabola-1(10),4,7(11)-triene, Bisabolene, Cyclohexene, 4-(1,5-dimethyl-4-hexen-1-ylidene)-1-methyl-, Cyclohexene, 4-(1,5-dimethyl-4-hexenylidene)-1-methyl-, g-Bisabolene, g-Limene, Gamma-bisabolen, Gamma-bisabolene, Limene, (Z)-laquo gammaraquo -Bisabolene, (e)-Γ-bisabolene, 4-Desacetylneosolaniol, TMR 1, {4',10',11'-trihydroxy-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-2'-yl}methyl acetic acid, (e )-γ -bisabolene, (e)- γ -bisabolene, (e)-gamma-bisabolene, (e)-γ -bisabolene, (e-γ) bisabolene, e-γ -bisabolene, e-γ-bisabolene
Esol Class Moderately soluble
Functional Groups C/C(C)=C(C)C, CC=C(C)C
Compound Name gamma-BISABOLENE, (E)-
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 204.188
Formal Charge 0.0
Monoisotopic Mass 204.188
Hydrogen Bond Acceptor Count 0.0
Molecular Weight 204.35
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 1.0
Molecular Framework Aliphatic homomonocyclic compounds
Lipinski Rule Of 5 True
Esol -4.896913399999999
Inchi InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8H,5,7,9-11H2,1-4H3/b15-14-
Smiles CC1=CC/C(=C(\C)/CCC=C(C)C)/CC1
Nring 1.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 1.0
Egan Rule True
Taxonomy Direct Parent Sesquiterpenoids
Np Classifier Superclass Sesquiterpenoids

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  • 2. Outgoing r'ship FOUND_IN to/from Bursera Graveolens (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1563
  • 3. Outgoing r'ship FOUND_IN to/from Celastrus Scandens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Chamaemelum Nobile (Plant) Rel Props:Source_db:fooddb_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Citrus Medica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Cuminum Cyminum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Curcuma Kwangsiensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Curcuma Longa (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Curcuma Phaeocaulis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Curcuma Wenyujin (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Daucus Carota (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Elettaria Cardamomum (Plant) Rel Props:Source_db:fooddb_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Eleutherococcus Giraldii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Isodon Flexicaulis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Juniperus Excelsa (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2008.10643633
  • 16. Outgoing r'ship FOUND_IN to/from Lespedeza Davidii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Mesua Ferrea (Plant) Rel Props:Reference:ISBN:9770972795006
  • 18. Outgoing r'ship FOUND_IN to/from Origanum Vulgare (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Persicaria Hydropiper (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1779
  • 20. Outgoing r'ship FOUND_IN to/from Pimpinella Anisum (Plant) Rel Props:Source_db:fooddb_chem_all
  • 21. Outgoing r'ship FOUND_IN to/from Premna Serratifolia (Plant) Rel Props:Source_db:npass_chem_all
  • 22. Outgoing r'ship FOUND_IN to/from Psydrax Dicoccos (Plant) Rel Props:Source_db:npass_chem_all
  • 23. Outgoing r'ship FOUND_IN to/from Saponaria Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 24. Outgoing r'ship FOUND_IN to/from Solanum Aethiopicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 25. Outgoing r'ship FOUND_IN to/from Stachys Sylvatica (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1308
  • 26. Outgoing r'ship FOUND_IN to/from Tectona Grandis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 27. Outgoing r'ship FOUND_IN to/from Teucrium Chamaedrys (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2010.10643808
  • 28. Outgoing r'ship FOUND_IN to/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all
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