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    Harpagoside

    ACTIVE PHARMA INGREDIENTS

    MARKET PLACE

    REF. STANDARDS & IMPURITIES

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 19210-12-9, E-harpagoside, 8kgs1dc5zu, Chebi:5625, [(1s,4as,5r,7s,7as)-4a,5-dihydroxy-7-methyl-1-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] (e)-3-phenylprop-2-enoate, Smr001233395
    Molecular Formula
    C24H30O11
    Molecular Weight
    494.5  g/mol
    InChI Key
    KVRQGMOSZKPBNS-FMHLWDFHSA-N
    FDA UNII
    8KGS1DC5ZU
    harpagoside is a natural product found in Verbascum lychnitis, Verbascum sinuatum, and other organisms with data available.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [(1S,4aS,5R,7S,7aS)-4a,5-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] (E)-3-phenylprop-2-enoate
    2.1.2 InChI
    InChI=1S/C24H30O11/c1-23(35-16(27)8-7-13-5-3-2-4-6-13)11-15(26)24(31)9-10-32-22(20(23)24)34-21-19(30)18(29)17(28)14(12-25)33-21/h2-10,14-15,17-22,25-26,28-31H,11-12H2,1H3/b8-7+/t14-,15-,17-,18+,19-,20-,21+,22+,23+,24-/m1/s1
    2.1.3 InChI Key
    KVRQGMOSZKPBNS-FMHLWDFHSA-N
    2.1.4 Canonical SMILES
    CC1(CC(C2(C1C(OC=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O)OC(=O)C=CC4=CC=CC=C4
    2.1.5 Isomeric SMILES
    C[C@@]1(C[C@H]([C@]2([C@@H]1[C@@H](OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)OC(=O)/C=C/C4=CC=CC=C4
    2.2 Other Identifiers
    2.2.1 UNII
    8KGS1DC5ZU
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Harpagophytum Extract Ws 1531

    2. Harpagoside-b

    3. Ws 1531

    4. Ws1531

    2.3.2 Depositor-Supplied Synonyms

    1. 19210-12-9

    2. E-harpagoside

    3. 8kgs1dc5zu

    4. Chebi:5625

    5. [(1s,4as,5r,7s,7as)-4a,5-dihydroxy-7-methyl-1-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] (e)-3-phenylprop-2-enoate

    6. Smr001233395

    7. Unii-8kgs1dc5zu

    8. Harpaside

    9. Einecs 242-881-6

    10. Prestwick3_000988

    11. Harpagoside [inci]

    12. Bspbio_001055

    13. Harpagoside [who-dd]

    14. Mls002154086

    15. Mls002473324

    16. Schembl893387

    17. Bpbio1_001161

    18. Chembl516702

    19. Megxp0_000469

    20. Harpagoside, Analytical Standard

    21. Acon0_000056

    22. Acon1_000134

    23. Dtxsid101032528

    24. Hms2098e17

    25. Hms2231n12

    26. Hy-n0396

    27. Zinc8214398

    28. Mfcd00017415

    29. S9171

    30. Akos015896715

    31. Ccg-269650

    32. Lmpr0102070010

    33. Ncgc00179325-01

    34. Ncgc00179325-02

    35. Ncgc00179325-04

    36. Ac-34268

    37. As-56071

    38. Ab00513986

    39. Cs-0008931

    40. C09783

    41. H10494

    42. 210h129

    43. A880338

    44. Q-100231

    45. Brd-k07996107-001-01-7

    46. Brd-k07996107-001-03-3

    47. Harpagoside, Primary Pharmaceutical Reference Standard

    48. Q25099323

    49. Harpagoside, European Pharmacopoeia (ep) Reference Standard

    50. (1s,4as,5r,7s,7as)-4a,5-dihydroxy-7-methyl-1-(((2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2h-pyran-2-yl)oxy)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-7-yl Cinnamate

    51. (1s,4as,5r,7s,7as)-4a,5-dihydroxy-7-methyl-1-((2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2h-pyran-2-yloxy)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-7-yl Cinnamate

    52. (1s-(1alpha,4aalpha,5alpha,7alpha(e),7aalpha))-1,4a,5,6,7,7a-hexahydro-4a,5-dihydroxy-7-methyl-7-((allyl-1-oxo-3-phenyl)oxy)cyclopenta(c)pyran-1-yl-beta-d-glucopyranoside

    53. .beta.-d-glucopyranoside, (1s,4as,5r,7s,7as)-1,4a,5,6,7,7a-hexahydro-4a,5-dihydroxy-7-methyl-7-(((2e)-1-oxo-3-phenyl-2-propenyl)oxy)cyclopenta(c)pyran-1-yl

    54. Ncgc00179325-04_c24h30o11_(1s,4as,5r,7s,7as)-1-(beta-d-glucopyranosyloxy)-4a,5-dihydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-7-yl (2e)-3-phenylacrylate

    2.4 Create Date
    2005-06-24
    3 Chemical and Physical Properties
    Molecular Weight 494.5 g/mol
    Molecular Formula C24H30O11
    XLogP3-0.6
    Hydrogen Bond Donor Count6
    Hydrogen Bond Acceptor Count11
    Rotatable Bond Count7
    Exact Mass494.17881177 g/mol
    Monoisotopic Mass494.17881177 g/mol
    Topological Polar Surface Area175 Ų
    Heavy Atom Count35
    Formal Charge0
    Complexity811
    Isotope Atom Count0
    Defined Atom Stereocenter Count10
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count1
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1