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beta-Patchoulene

PubChem CID: 101731

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Compound Synonyms beta-Patchoulene, .beta.-Patchoulene, EINECS 208-182-5, 4,7-Methanoazulene, 1,2,3,4,5,6,7,8-octahydro-1,4,9,9-tetramethyl-, [1S-(1.alpha.,4.alpha.,7.alpha.)]-, 4,7-Methanoazulene, 1,2,3,4,5,6,7,8-octahydro-1,4,9,9-tetramethyl-, (1S,4R,7R)-, 1,5,11,11-tetramethyltricyclo[6.2.1.0^{2,6}]undec-2(6)-ene, 4,7-Methanoazulene, 1,2,3,4,5,6,7,8-octahydro-1,4,9,9-tetramethyl-, (1S,4S,7R)-1,4,9,9-Tetramethyl-1,2,3,4,5,6,7,8-octahydro-4,7-methanoazulene, 1,5,11,11-tetramethyltricyclo(6.2.1.02,6)undec-2(6)-ene, 1,5,11,11-tetramethyltricyclo[6.2.1.02,6]undec-2(6)-ene, b-Patchoulene, 1,5,11,11-tetramethyltricyclo(6.2.1.0^(2,6))undec-2(6)-ene, 1,4,9,9-tetramethyl-1,2,3,4,5,6,7,8-octahydro-4,7-methanoazulene, DTXSID40859433, 4,7-Methanoazulene, 1,2,3,4,5,6,7,8-octahydro-1,4,9,9-tetramethyl-, (1S-(1alpha,4alpha,7alpha))-, NS00013067, G89158, Q67879730, 1,2,3,4,5,6,7,8-Octahydro-1,4,9,9-tetramethyl-4,7-methanoazulene, 9CI
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 C1CC2CC3CCC(C3)C2C1
Np Classifier Class Patchoulane sesquiterpenoids
Deep Smiles CCCCC=C5CCCCC7C5C)C))C
Heavy Atom Count 15.0
Classyfire Class Polycyclic hydrocarbons
Description Constituent of guaiac wood oil (Bulnesia sarmienti). beta-Patchoulene is found in herbs and spices.
Scaffold Graph Node Level C1CC2CC3CCC(C3)C2C1
Isotope Atom Count 0.0
Molecular Complexity 334.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 1,5,11,11-tetramethyltricyclo[6.2.1.02,6]undec-2(6)-ene
Prediction Hob 1.0
Class Polycyclic hydrocarbons
Veber Rule True
Classyfire Superclass Hydrocarbons
Xlogp 4.3
Superclass Hydrocarbons
Gsk 4 400 Rule False
Molecular Formula C15H24
Scaffold Graph Node Bond Level C1CC2=C(C1)C1CCC(C2)C1
Prediction Swissadme 0.0
Inchi Key CSKINCSXMLCMAR-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.8666666666666667
Logs -5.444
Rotatable Bond Count 0.0
Logd 4.349
Synonyms &beta, -Patchoulene, 1,2,3,4,5,6,7,8-Octahydro-1,4,9,9-tetramethyl-4,7-methanoazulene, 9CI, b-Patchoulene, beta-Patchoulene, Β-patchoulene, 1,2,3,4,5,6,7,8-Octahydro-1,4,9,9-tetramethyl-4,7-methanoazulene, 9ci, beta-patchoulene, patchoulene, patchoulene*, patchoulene, beta-, β-patchoulene, β-patchoulene c, β-patchoulenes
Esol Class Soluble
Functional Groups CC(C)=C(C)C
Compound Name beta-Patchoulene
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 3.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aliphatic homopolycyclic compounds
Lipinski Rule Of 5 True
Esol -3.8097133999999997
Inchi InChI=1S/C15H24/c1-10-5-6-13-12(10)9-11-7-8-15(13,4)14(11,2)3/h10-11H,5-9H2,1-4H3
Smiles CC1CCC2=C1CC3CCC2(C3(C)C)C
Nring 3.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Polycyclic hydrocarbons
Np Classifier Superclass Sesquiterpenoids

  • 1. Outgoing r'ship FOUND_IN to/from Achillea Millefolium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2004.9698716
  • 2. Outgoing r'ship FOUND_IN to/from Alpinia Calcarata (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9698877
  • 3. Outgoing r'ship FOUND_IN to/from Alpinia Galanga (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2002.9699900
  • 4. Outgoing r'ship FOUND_IN to/from Alpinia Nigra (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2007.9699937
  • 5. Outgoing r'ship FOUND_IN to/from Angelica Glauca (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644014
  • 6. Outgoing r'ship FOUND_IN to/from Apium Graveolens (Plant) Rel Props:Reference:ISBN:9770972795006
  • 7. Outgoing r'ship FOUND_IN to/from Astragalus Membranaceus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Astragalus Mongholicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Atractylodes Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Atractylodes Lancea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Atractylodes Macrocephala (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Cistus Creticus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1995.9698549
  • 13. Outgoing r'ship FOUND_IN to/from Curcuma Amada (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2012.747271
  • 14. Outgoing r'ship FOUND_IN to/from Curcuma Aromatica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9701031
  • 15. Outgoing r'ship FOUND_IN to/from Curcuma Kwangsiensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Curcuma Longa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Curcuma Phaeocaulis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Curcuma Wenyujin (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Curcuma Zedoaria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 20. Outgoing r'ship FOUND_IN to/from Cymbopogon Jwarancusa (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2018.1509023
  • 21. Outgoing r'ship FOUND_IN to/from Cyperus Rotundus (Plant) Rel Props:Reference:ISBN:9788172362140
  • 22. Outgoing r'ship FOUND_IN to/from Daucus Carota (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 23. Outgoing r'ship FOUND_IN to/from Elsholtzia Ciliata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 24. Outgoing r'ship FOUND_IN to/from Erigeron Bonariensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2018.1434092
  • 25. Outgoing r'ship FOUND_IN to/from Erigeron Canadensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2004.9698802
  • 26. Outgoing r'ship FOUND_IN to/from Eucalyptus Tereticornis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 27. Outgoing r'ship FOUND_IN to/from Eupatorium Cannabinum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2003.9712088
  • 28. Outgoing r'ship FOUND_IN to/from Ficus Exasperata (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2009.10643758
  • 29. Outgoing r'ship FOUND_IN to/from Gardenia Jasminoides (Plant) Rel Props:Reference:ISBN:9788172361792
  • 30. Outgoing r'ship FOUND_IN to/from Gmelina Asiatica (Plant) Rel Props:Reference:ISBN:9770972795006
  • 31. Outgoing r'ship FOUND_IN to/from Hedychium Coronarium (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.960268
  • 32. Outgoing r'ship FOUND_IN to/from Houttuynia Cordata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 33. Outgoing r'ship FOUND_IN to/from Hypericum Olympicum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.978
  • 34. Outgoing r'ship FOUND_IN to/from Inula Cappa (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2015.1090935
  • 35. Outgoing r'ship FOUND_IN to/from Isodon Rugosus (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644014
  • 36. Outgoing r'ship FOUND_IN to/from Kaempferia Galanga (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2009.10643739
  • 37. Outgoing r'ship FOUND_IN to/from Laurus Nobilis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730080608
  • 38. Outgoing r'ship FOUND_IN to/from Leonurus Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 39. Outgoing r'ship FOUND_IN to/from Maclura Pomifera (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2002.9699833
  • 40. Outgoing r'ship FOUND_IN to/from Matricaria Chamomilla (Plant) Rel Props:Reference:ISBN:9780896038776
  • 41. Outgoing r'ship FOUND_IN to/from Mentha Arvensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 42. Outgoing r'ship FOUND_IN to/from Mentha Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 43. Outgoing r'ship FOUND_IN to/from Mosla Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 44. Outgoing r'ship FOUND_IN to/from Murraya Exotica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 45. Outgoing r'ship FOUND_IN to/from Murraya Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 46. Outgoing r'ship FOUND_IN to/from Nardostachys Jatamansi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 47. Outgoing r'ship FOUND_IN to/from Ophiopogon Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 48. Outgoing r'ship FOUND_IN to/from Origanum Onites (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730080608
  • 49. Outgoing r'ship FOUND_IN to/from Panax Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 50. Outgoing r'ship FOUND_IN to/from Petroselinum Crispum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2008.10643674
  • 51. Outgoing r'ship FOUND_IN to/from Piper Aduncum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730090611
  • 52. Outgoing r'ship FOUND_IN to/from Piper Betle (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730090611
  • 53. Outgoing r'ship FOUND_IN to/from Piper Longum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2015.1119065
  • 54. Outgoing r'ship FOUND_IN to/from Piper Nigrum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2009.10643734
  • 55. Outgoing r'ship FOUND_IN to/from Piper Wallichii (Plant) Rel Props:Reference:ISBN:9788185042138
  • 56. Outgoing r'ship FOUND_IN to/from Plumeria Rubra (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.9699182
  • 57. Outgoing r'ship FOUND_IN to/from Pogostemon Cablin (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 58. Outgoing r'ship FOUND_IN to/from Rosa Gallica (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2010.10643794
  • 59. Outgoing r'ship FOUND_IN to/from Tanacetum Nubigenum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2008.10643659
  • 60. Outgoing r'ship FOUND_IN to/from Uvaria Narum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1997.9699463
  • 61. Outgoing r'ship FOUND_IN to/from Valeriana Jatamansi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 62. Outgoing r'ship FOUND_IN to/from Valeriana Jatamansii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 63. Outgoing r'ship FOUND_IN to/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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