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    Bisdemethoxycurcumin

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 33171-05-0, 24939-16-0, Curcumin iii, Didemethoxycurcumin, (1e,6e)-1,7-bis(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione, Bis(4-hydroxycinnamoyl)methane
    Molecular Formula
    C19H16O4
    Molecular Weight
    308.3  g/mol
    InChI Key
    PREBVFJICNPEKM-YDWXAUTNSA-N
    FDA UNII
    2EFO1BP34R
    bisdemethoxycurcumin is a natural product found in Curcuma amada, Curcuma kwangsiensis, and other organisms with data available.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (1E,6E)-1,7-bis(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
    2.1.2 InChI
    InChI=1S/C19H16O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-12,20-21H,13H2/b11-5+,12-6+
    2.1.3 InChI Key
    PREBVFJICNPEKM-YDWXAUTNSA-N
    2.1.4 Canonical SMILES
    C1=CC(=CC=C1C=CC(=O)CC(=O)C=CC2=CC=C(C=C2)O)O
    2.1.5 Isomeric SMILES
    C1=CC(=CC=C1/C=C/C(=O)CC(=O)/C=C/C2=CC=C(C=C2)O)O
    2.2 Other Identifiers
    2.2.1 UNII
    2EFO1BP34R
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 1,6-heptadiene-3,5-dione, 1,7-bis(4-hydroxyphenyl)-

    2. Bis(4-hydroxycinnamoyl)methane

    3. Bisdemethoxy-curcumin

    2.3.2 Depositor-Supplied Synonyms

    1. 33171-05-0

    2. 24939-16-0

    3. Curcumin Iii

    4. Didemethoxycurcumin

    5. (1e,6e)-1,7-bis(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione

    6. Bis(4-hydroxycinnamoyl)methane

    7. Bis-demethoxycurcumin

    8. Bisdesmethoxycurcumin

    9. Bisdemethoxycucurmin

    10. Bis(p-hydroxycinnamoyl)methane

    11. (e,e)-bisdemethoxycurcumin

    12. 1,6-heptadiene-3,5-dione, 1,7-bis(4-hydroxyphenyl)-

    13. Nsc687839

    14. 2efo1bp34r

    15. 1,7-bis(4-hydroxyphenyl)-1,6-heptadiene-3,5-dione

    16. Chembl105350

    17. Chebi:71045

    18. (1e,6e)-1,7-bis(4-hydroxyphenyl)-hepta-1,6-diene-3,5-dione

    19. 1,6-heptadiene-3,5-dione, 1,7-bis(4-hydroxyphenyl)-, (1e,6e)-

    20. 1,7-bis(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione

    21. 22608-12-4

    22. Bhcmt

    23. Unii-2efo1bp34r

    24. Curcumin Lll

    25. Curcuminoid A

    26. Bisdemethoxy Curcumin

    27. Di-p-coumaroylmethane

    28. Dide Methoxycurcu Min

    29. Ins No.100(iii)

    30. Schembl428638

    31. Ins-100(iii)

    32. Schembl13521971

    33. Cid_5324473

    34. Hy-n0007a

    35. Dtxsid00872663

    36. E-100(iii)

    37. Zaa93916

    38. Zinc1651126

    39. 1,3-di(4-hydroxystyryl)propanedial

    40. Bis-demethoxycurcumin [inci]

    41. Bdbm50059989

    42. Mfcd03419284

    43. Bisdesmethoxycurcumin [usp-rs]

    44. Akos015902102

    45. Ccg-207959

    46. Ccg-208635

    47. Nsc-687839

    48. Bisdemethoxycurcumin, Analytical Standard

    49. Ac-24239

    50. Ac-34720

    51. Adamantan-1-yl-aceticacidhydrazide

    52. As-57295

    53. As-68737

    54. B3347

    55. Bisdemethoxycurcumin, >=98% (hplc), Solid

    56. Cs-0018287

    57. N1712

    58. S3938

    59. A14544

    60. A875406

    61. Q-100322

    62. Q4917168

    63. Brd-k37445107-001-01-9

    64. 1,7-bis(4-hydroxyphenyl)-1,6-heptadiene-3,5-dione(e,e)

    65. (1e,6e)-1,7-bis(4-hydroxyphenyl)-1,6-heptadiene-3,5-dione

    66. 1,7-bis(4-hydroxyphenyl)-3-hydroxy-1,3,6-heptatrien-5-one

    67. 1,7-bis-(4-hydroxyphenyl)-hepta-1,6-diene-3,5-dione

    68. Bisdesmethoxycurcumin (constituent Of Turmeric) [dsc]

    69. (1e,6e)-1,7-bis-(4-hydroxy-phenyl)-hepta-1,6-diene-3,5-dione

    70. 1,6-heptadiene-3,5-dione, 1,7-bis(4-hydroxyphenyl)-, (e,e)-

    71. 5-hydroxy-1,7-bis-(4-hydroxy-phenyl)-hepta-1,4,6-trien-3-one

    72. (1e,4z,6e)-5-hydroxy-1,7-bis-(4-hydroxy-phenyl)-hepta-1,4,6-trien-3-one

    2.4 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 308.3 g/mol
    Molecular Formula C19H16O4
    XLogP33.3
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count6
    Exact Mass308.10485899 g/mol
    Monoisotopic Mass308.10485899 g/mol
    Topological Polar Surface Area74.6 Ų
    Heavy Atom Count23
    Formal Charge0
    Complexity408
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count2
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Pharmacology and Biochemistry
    4.1 Metabolism/Metabolites

    Bisdemethoxycurcumin has known human metabolites that include Bisdemethoxycurcumin, 4-O-glucuronide.

    S73 | METXBIODB | Metabolite Reaction Database from BioTransformer | DOI:10.5281/zenodo.4056560