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Gefarnate

Gefarnate

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Also known as: 51-77-4, Geranyl farnesylacetate, Gefanil, 3,7-dimethylocta-2,6-dien-1-yl 5,9,13-trimethyltetradeca-4,8,12-trienoate, Da-688, [(2e)-3,7-dimethylocta-2,6-dienyl] (4e,8e)-5,9,13-trimethyltetradeca-4,8,12-trienoate

Molecular Formula

C₂₇H₄₄O₂

Molecular Weight

400.6 g/mol

InChI Key

ZPACYDRSPFRDHO-ROBAGEODSA-N

FDA UNII

1ISE2Y6ULA

A water insoluble terpene fatty acid used in the treatment of gastrointestinal ulcers; it facilitates the healing and function of mucosal tissue.

1 2D Structure

Gefarnate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2E)-3,7-dimethylocta-2,6-dienyl] (4E,8E)-5,9,13-trimethyltetradeca-4,8,12-trienoate

2.1.2 InChI

InChI=1S/C27H44O2/c1-22(2)12-8-14-24(5)16-10-17-25(6)18-11-19-27(28)29-21-20-26(7)15-9-13-23(3)4/h12-13,16,18,20H,8-11,14-15,17,19,21H2,1-7H3/b24-16+,25-18+,26-20+

2.1.3 InChI Key

ZPACYDRSPFRDHO-ROBAGEODSA-N

2.1.4 Canonical SMILES

CC(=CCCC(=CCCC(=CCCC(=O)OCC=C(C)CCC=C(C)C)C)C)C

2.1.5 Isomeric SMILES

CC(=CCC/C(=C/CC/C(=C/CCC(=O)OC/C=C(\C)/CCC=C(C)C)/C)/C)C

2.2 Other Identifiers

2.2.1 UNII

1ISE2Y6ULA

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Farnesylacetate, Geranyl

2. Gefarnil

3. Gepharnate

4. Geranyl Farnesylacetate

5. Ulco

2.3.2 Depositor-Supplied Synonyms

1. 51-77-4

2. Geranyl Farnesylacetate

3. Gefanil

4. 3,7-dimethylocta-2,6-dien-1-yl 5,9,13-trimethyltetradeca-4,8,12-trienoate

5. Da-688

6. [(2e)-3,7-dimethylocta-2,6-dienyl] (4e,8e)-5,9,13-trimethyltetradeca-4,8,12-trienoate

7. Da 688

8. 1ise2y6ula

9. Gefarnyl

10. Ncgc00182546-01

11. Gefarnil

12. Trans-3,7-dimethyl-2,6-octadienyl 5,9,13-trimethyl-4,8,12-tetradecatrienoate

13. Dsstox_cid_28562

14. Dsstox_rid_82834

15. Dsstox_gsid_48636

16. Gefarnatum

17. Gefarnato

18. Gefarnatum [inn-latin]

19. Gefarnato [inn-spanish]

20. 5,9,13-trimethyl-4,8,12-tetradecatrienoic Acid 3,7-dimethyl-2,6-octadienyl Ester

21. Cas-51-77-4

22. Gefarnate [inn:ban:jan]

23. 4,8,12-tetradecatrienoic Acid, 5,9,13-trimethyl-, (2e)-3,7-dimethyl-2,6-octadienyl Ester, (4e,8e)-

24. Einecs 200-121-0

25. Unii-1ise2y6ula

26. Osteol

27. Geranyl-farnesylacetate

28. Gefarnate [inn]

29. Gefarnate [jan]

30. Gefarnate [mi]

31. Gefarnate [mart.]

32. Gefarnate [who-dd]

33. (e,e,e)-5,9,13-trimethyl-4,8,12-tetradecatrienoic Acid 3,7-dimethyl-2,6-octadienyl Ester

34. Schembl148495

35. 3,7-dimethylocta-2,6-dienyl 5,9,13-trimethyltetradeca-4,8,12-trienoate

36. Chembl2105085

37. Dtxsid0048636

38. Chebi:31646

39. Hy-b2206

40. Zinc3872668

41. Tox21_112983

42. Mfcd00129086

43. Nsc138947

44. S5477

45. Akos015966756

46. Tox21_112983_1

47. Ac-2134

48. Ccg-268656

49. Cs-7652

50. Db12079

51. Nsc-138947

52. Ncgc00182546-02

53. 111ge003

54. 4,8,12-tetradecatrienoic Acid, 5,9,13-trimethyl-, 3,7-dimethyl-2,6-octadienyl Ester, (e,e,e)-

55. As-15887

56. C75428

57. 051g774

58. Q5530013

59. (4e,8e)-(e)-3,7-dimethylocta-2,6-dien-1-yl 5,9,13-trimethyltetradeca-4,8,12-trienoate

60. 4,8,12-tetradecatrienoic Acid, 5,9,13-trimethyl-, (2e)-3,7-dimethyl-2,6-octadien-1-yl Ester, (4e,8e)-

2.4 Create Date

2005-06-24

3 Chemical and Physical Properties

Molecular Formula	C₂₇H₄₄O₂
Molecular Weight	400.6 g/mol
XLogP3	9.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	15
Exact Mass	400.334130642 g/mol
Monoisotopic Mass	400.334130642 g/mol
Topological Polar Surface Area	26.3 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	619
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	3
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

4 Pharmacology and Biochemistry

4.1 MeSH Pharmacological Classification

Anti-Ulcer Agents

Various agents with different action mechanisms used to treat or ameliorate PEPTIC ULCER or irritation of the gastrointestinal tract. This has included ANTIBIOTICS to treat HELICOBACTER INFECTIONS; HISTAMINE H2 ANTAGONISTS to reduce GASTRIC ACID secretion; and ANTACIDS for symptomatic relief. (See all compounds classified as Anti-Ulcer Agents.)

4.2 ATC Code

A - Alimentary tract and metabolism

A02 - Drugs for acid related disorders

A02B - Drugs for peptic ulcer and gastro-oesophageal reflux disease (gord)

A02BX - Other drugs for peptic ulcer and gastro-oesophageal reflux disease (gord)

A02BX07 - Gefarnate