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MolPort-001-793-250

MolPort-001-793-250

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Also known as: Beta-caryophyllene, Trans-caryophyllene, (-)-trans-caryophyllene, 87-44-5, L-caryophyllene, (-)-beta-caryophyllene

Molecular Formula

C₁₅H₂₄

Molecular Weight

204.35 g/mol

InChI Key

NPNUFJAVOOONJE-GFUGXAQUSA-N

FDA UNII

BHW853AU9H

caryophyllene is a natural product found in Nepeta nepetella, Teucrium montanum, and other organisms with data available.

1 2D Structure

MolPort-001-793-250

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1R,4E,9S)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene

2.1.2 InChI

InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6+/t13-,14-/m1/s1

2.1.3 InChI Key

NPNUFJAVOOONJE-GFUGXAQUSA-N

2.1.4 Canonical SMILES

CC1=CCCC(=C)C2CC(C2CC1)(C)C

2.1.5 Isomeric SMILES

C/C/1=C\CCC(=C)[C@H]2CC([C@@H]2CC1)(C)C

2.2 Other Identifiers

2.2.1 UNII

BHW853AU9H

2.3 Synonyms

2.3.1 MeSH Synonyms

1. (e)-beta-caryophyllene

2. Beta-caryophyllene

3. Caryophyllene, (r*,4z,9s*)-(+-)-isomer

4. Caryophyllene, (r-(r*,4e,9s))-isomer

5. Caryophyllene, (r-(r*,4z,9s*))-isomer

6. Caryophyllene, (s-(r*,4e,9s*))-isomer

7. Caryophyllene, (s-(r*,4z,9s*))-isomer

8. Isocaryophyllene

9. Trans-caryophyllene

2.3.2 Depositor-Supplied Synonyms

1. Beta-caryophyllene

2. Trans-caryophyllene

3. (-)-trans-caryophyllene

4. 87-44-5

5. L-caryophyllene

6. (-)-beta-caryophyllene

7. (-)-(e)-caryophyllene

8. .beta.-caryophyllene

9. B-caryophyllene

10. Trans-beta-caryophyllene

11. (e)-caryophyllene

12. (e)-beta-caryophyllene

13. Beta-caryophylene

14. Trans-.beta.-caryophyllene

15. (-)-caryophyllene

16. .beta.-caryophyllen

17. Fema No. 2252

18. Chebi:10357

19. (e)-beta-caryophylene

20. .beta.-(e)-caryophyllene

21. Beta-caryophyllen

22. Nsc-11906

23. (1r,4e,9s)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene

24. G-caryophyllene

25. 8-methylene-4,11,11-(trimethyl)bicyclo(7.2.0)undec-4-ene

26. Nsc 11906

27. (1r,4e,9s)-4,11,11-trimethyl-8-methylenebicyclo[7.2.0]undec-4-ene

28. Bicyclo(7.2.0)undec-4-ene, 8-methylene-4,11,11-trimethyl-, (e)-(1r,9s)-(-)-

29. E-.beta.-caryophyllene

30. Bhw853au9h

31. .beta.-caryophyllene, (-)

32. Tincturoid

33. 8-methylene-4,11,11-(trimethyl)bicyclo[7.2.0]undec-4-ene

34. Nsc11906

35. Caryophyllene B

36. Beta-cariofillene

37. (1r,4e,9s)-4,11,11-trimethyl-8-methylene-bicyclo[7.2.0]undec-4-ene

38. Beta-caryophillene

39. (1r,4e,9s)-4,11,11-trimethyl-8-methylenebicyclo(7.2.0)undec-4-ene

40. Bicyclo[7.2.0]undec-4-ene, 8-methylene-4,11,11-trimethyl-, (e)-(1r,9s)-(-)-

41. Bicyclo[7.2.0]undec-4-ene, 4,11,11-trimethyl-8-methylene-, [1r-(1r*,4e,9s*)]-

42. E-beta-caryophyllene

43. Mfcd00075925

44. Caryophyllene, (e)

45. (?)-b-caryophyllene

46. Beta-(e)-caryophyllene

47. Beta-trans-caryophyllene

48. (?)-trans-caryophyllene

49. Dsstox_cid_4739

50. Caryophyllene [mi]

51. .beta.-trans-caryophyllene

52. (-)-i(2)-caryophyllene

53. Dsstox_rid_77517

54. Dsstox_gsid_24739

55. Chembl445740

56. Beta-caryophyllene [fcc]

57. Dtxsid8024739

58. Beta-caryophyllene [inci]

59. Bicyclo(7.2.0)undec-4-ene, 4,11,11-trimethyl-8-methylene-, (1r,4e,9s)-

60. Hy-n1415

61. Zinc8234282

62. .beta.-caryophyllene [fhfi]

63. Tox21_301497

64. (1s,9r)-6,10,10-trimethyl-2-methylenebicyclo[7.2.0]undec-5-ene

65. Bdbm50529607

66. S6058

67. Akos024283988

68. Lmpr0103120001

69. Beta-caryophyllene, >=80%, Fcc, Fg

70. Cas-87-44-5

71. Ncgc00142620-01

72. Ncgc00255159-01

73. (-)-trans-caryophyllene, Analytical Standard

74. Cs-0016839

75. C09629

76. Beta-caryophyllene 2000 Microg/ml In Acetonitrile

77. Q421614

78. W-109317

79. (-)-trans-caryophyllene, >=98.5% (sum Of Enantiomers, Gc)

80. Trans-(1r,9s)-4,11,11-trimethyl-8-methylenebicyclo[7.2.0]undec-4-ene

81. 8-methylene-4,11,11-(trimethyl)bicyclo(7.2.0)undec-4-ene, (1r,4e,9s)-

82. Bicyclo[7.2.0]undec-4-ene, 4,11,11-trimethyl-8-methylene-, (e)-(1r,9s)-(-)-

83. Bicyclo[7.2.0]undec-4-ene, 4,11,11-trimethyl-8-methylene-, [1r- (1r*,4e,9s*)]-

2.4 Create Date

2005-06-24

3 Chemical and Physical Properties

Molecular Formula	C₁₅H₂₄
Molecular Weight	204.35 g/mol
XLogP3	4.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	0
Rotatable Bond Count	0
Exact Mass	204.187800766 g/mol
Monoisotopic Mass	204.187800766 g/mol
Topological Polar Surface Area	0 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	293
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

4 Pharmacology and Biochemistry

4.1 MeSH Pharmacological Classification

Anti-Inflammatory Agents, Non-Steroidal

Anti-inflammatory agents that are non-steroidal in nature. In addition to anti-inflammatory actions, they have analgesic, antipyretic, and platelet-inhibitory actions. They act by blocking the synthesis of prostaglandins by inhibiting cyclooxygenase, which converts arachidonic acid to cyclic endoperoxides, precursors of prostaglandins. Inhibition of prostaglandin synthesis accounts for their analgesic, antipyretic, and platelet-inhibitory actions; other mechanisms may contribute to their anti-inflammatory effects. (See all compounds classified as Anti-Inflammatory Agents, Non-Steroidal.)