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    Technical details about DSSTox_CID_3586, learn more about the structure, uses, toxicity, action, side effects and more

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    DSSTox_CID_3586

    APIs // Active Pharmaceutical Ingredients

    PharmaCompass

    Minakem offers CDMO services for API & HPAPI, generics, regulatory expertise, track record performance & FDA & GMP certifications.

    ChemWerth works in generic API development & supply, non-infringement patent strategy development and regulatory support.

    2D Structure
    Also known as: 64506-49-6, Solon, Su-88, Sofalcona, Sofalconum, Sofalcone [inn:jan]
    Molecular Formula
    C27H30O6
    Molecular Weight
    450.5  g/mol
    InChI Key
    GFWRVVCDTLRWPK-KPKJPENVSA-N
    FDA UNII
    2B668TJX8E
    Sofalcone is a mucosal protective agent that has been reported to inhibit growth of Helicobacter pylori. on adherence, production of vacuolating toxin (VT), and induction of interleukin-8 (IL-8) secretion by H. pylori.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-[5-(3-methylbut-2-enoxy)-2-[(E)-3-[4-(3-methylbut-2-enoxy)phenyl]prop-2-enoyl]phenoxy]acetic acid
    2.1.2 InChI
    InChI=1S/C27H30O6/c1-19(2)13-15-31-22-8-5-21(6-9-22)7-12-25(28)24-11-10-23(32-16-14-20(3)4)17-26(24)33-18-27(29)30/h5-14,17H,15-16,18H2,1-4H3,(H,29,30)/b12-7+
    2.1.3 InChI Key
    GFWRVVCDTLRWPK-KPKJPENVSA-N
    2.1.4 Canonical SMILES
    CC(=CCOC1=CC=C(C=C1)C=CC(=O)C2=C(C=C(C=C2)OCC=C(C)C)OCC(=O)O)C
    2.1.5 Isomeric SMILES
    CC(=CCOC1=CC=C(C=C1)/C=C/C(=O)C2=C(C=C(C=C2)OCC=C(C)C)OCC(=O)O)C
    2.2 Other Identifiers
    2.2.1 UNII
    2B668TJX8E
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 2-carboxymethoxy-4,4'-bis(3-methyl-2-butenyloxy)chalcone

    2. Solon

    3. Su 88

    4. Su-88

    2.3.2 Depositor-Supplied Synonyms

    1. 64506-49-6

    2. Solon

    3. Su-88

    4. Sofalcona

    5. Sofalconum

    6. Sofalcone [inn:jan]

    7. 153175-87-2

    8. Sofalcone [mi]

    9. Sofalcone (jan)

    10. Sofalcone [inn]

    11. Sofalcone [jan]

    12. Sofalcone [mart.]

    13. Sofalcone [who-dd]

    14. (5-((3-methyl-2-butenyl)oxy)-2-(p-((3-methyl-2-butenyl)oxy)cinnamoyl)phenoxy)acetic Acid

    15. 2b668tjx8e

    16. Acetic Acid, 2-(5-((3-methyl-2-buten-1-yl)oxy)-2-((2e)-3-(4-((3-methyl-2-buten-1-yl)oxy)phenyl)-1-oxo-2-propen-1-yl)phenoxy)-

    17. Ncgc00159481-02

    18. Dsstox_cid_3586

    19. Isoprenyl Chalcone

    20. Dsstox_rid_77093

    21. Dsstox_gsid_23586

    22. 2-[5-(3-methylbut-2-enoxy)-2-[(e)-3-[4-(3-methylbut-2-enoxy)phenyl]prop-2-enoyl]phenoxy]acetic Acid

    23. Sofalconum [latin]

    24. Sofalcona [spanish]

    25. (e)-2-(5-((3-methylbut-2-en-1-yl)oxy)-2-(3-(4-((3-methylbut-2-en-1-yl)oxy)phenyl)acryloyl)phenoxy)acetic Acid

    26. {5-[(3-methylbut-2-en-1-yl)oxy]-2-[(2e)-3-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}prop-2-enoyl]phenoxy}acetic Acid

    27. Cas-64506-49-6

    28. Solon (tn)

    29. Brn 2191482

    30. Unii-2b668tjx8e

    31. Tofalcone

    32. Lavin

    33. 2'-carboxymethoxy-4,4'-bis(3-methyl-2-butenyloxy)chalcone

    34. Schembl24786

    35. 2'-carboxymethoxy-4,4'-bis(3-methyl-2-butenyloxy) Chalcone

    36. Chembl1441961

    37. Dtxsid50860797

    38. Chebi:135732

    39. Bcp12009

    40. Hy-b2184

    41. Zinc3831462

    42. Tox21_111705

    43. Mfcd00868207

    44. S5450

    45. Akos015895236

    46. Tox21_111705_1

    47. Ccg-269238

    48. Cs-7893

    49. Db05197

    50. Ks-1141

    51. Ncgc00159481-03

    52. Ac-22578

    53. Acetic Acid, (5((3-methyl-2-butenyl)oxy)-2-(3-(4-((3-methyl-2-butenyl)oxy)phenyl)-1-oxo-2-propenyl)phenoxy)-

    54. D01956

    55. D70405

    56. 506s496

    57. A834791

    58. Q15410187

    59. 2'-carboxymethoxy-4,4'-bis(3-methylbut-2-enyloxy)chalcone Sofalcone

    60. ({5-[(3-methylbut-2-en-1-yl)oxy]-2-[(2e)-3-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}prop-2-enoyl]phenyl}oxy)acetic Acid

    61. (e)-2-(5-(3-methylbut-2-enyloxy)-2-(3-(4-(3-methylbut-2-enyloxy)phenyl)acryloyl)phenoxy)acetic Acid

    62. 2-(5-((3-methylbut-2-en-1-yl)oxy)-2-(3-(4-((3-methylbut-2-en-1-yl)oxy)phenyl)acryloyl)phenoxy)acetic Acid

    63. 2-[5-(3-methylbut-2-enoxy)-2-[(e)-3-[4-(3-methylbut-2-enoxy)phenyl]prop-2-enoyl]phenoxy]acetic Acid;sofalcone

    64. 2-[5-[(3-methyl-2-buten-1-yl)oxy]-2-[3-[4-[(3-methyl-2-buten-1-yl)oxy]phenyl]-1-oxo-2-propen-1-yl]phenoxy]-acetic Acid

    65. 2-{5-[(3-methylbut-2-en-1-yl)oxy]-2-(3-{4-[(3-methylbut-2-en-1- Yl)oxy]phenyl}prop-2-enoyl)phenoxy}acetic Acid

    66. 2-{5-[(3-methylbut-2-en-1-yl)oxy]-2-[(2e)-3-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}prop-2-enoyl]phenoxy}acetic Acid

    67. Acetic Acid,[5-[(3-methyl-2-butenyl)oxy]-2-[3-[4-[(3-methyl-2-butenyl)oxy]phenyl]-1-oxo-2-propenyl]phenoxy]-

    2.4 Create Date
    2005-03-25
    3 Chemical and Physical Properties
    Molecular Weight 450.5 g/mol
    Molecular Formula C27H30O6
    XLogP36.2
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count12
    Exact Mass450.20423867 g/mol
    Monoisotopic Mass450.20423867 g/mol
    Topological Polar Surface Area82.1 Ų
    Heavy Atom Count33
    Formal Charge0
    Complexity706
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count1
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Drug and Medication Information
    4.1 Drug Indication

    Investigated for use/treatment in gastroenteritis and ulcers.

    5 Pharmacology and Biochemistry
    5.1 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.)

    5.2 Mechanism of Action

    Sofalcone has been reported to have an anti-bacterial effect on H. pylori and the inhibitory effects against the pathogenic factor of H. pylori in addition to the mucosal protective effect due to the inhibition of prostaglandins degradation enzyme. Sofalcone has a direct bactericidal effect on H pylori, anti-urease activity and reduces the adhesion of this organism to gastric epithelial cells

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