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    Harpagide

    REF. STANDARDS & IMPURITIES

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 6926-08-5, Of59xhx7sr, Einecs 230-050-0, Harpagide [inci], Unii-of59xhx7sr, Chembl464889
    Molecular Formula
    C15H24O10
    Molecular Weight
    364.34  g/mol
    InChI Key
    XUWSHXDEJOOIND-YYDKPPGPSA-N
    FDA UNII
    OF59XHX7SR
    harpagide is a natural product found in Scrophularia leucoclada, Scrophularia variegata, 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,7aR)-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-4a,5,7-triol
    2.1.2 InChI
    InChI=1S/C15H24O10/c1-14(21)4-7(17)15(22)2-3-23-13(11(14)15)25-12-10(20)9(19)8(18)6(5-16)24-12/h2-3,6-13,16-22H,4-5H2,1H3/t6-,7-,8-,9+,10-,11-,12+,13+,14+,15-/m1/s1
    2.1.3 InChI Key
    XUWSHXDEJOOIND-YYDKPPGPSA-N
    2.1.4 Canonical SMILES
    CC1(CC(C2(C1C(OC=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O)O
    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)O
    2.2 Other Identifiers
    2.2.1 UNII
    OF59XHX7SR
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Ajugol

    2. Leonuride

    3. Myoporoside

    2.3.2 Depositor-Supplied Synonyms

    1. 6926-08-5

    2. Of59xhx7sr

    3. Einecs 230-050-0

    4. Harpagide [inci]

    5. Unii-of59xhx7sr

    6. Chembl464889

    7. Schembl1425414

    8. Dtxsid30988983

    9. Hy-n0397

    10. Zinc4082157

    11. S9132

    12. Akos032428101

    13. Ccg-268210

    14. (1s,4as,5r,7s,7ar)-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-4a,5,7-triol

    15. Ac-34269

    16. Cs-0008932

    17. N1907

    18. Q-100015

    19. Q27285626

    20. 4a,5,7-trihydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl Hexopyranoside

    21. (1s-(1a,4aa,5a,7a,7a))-1,4a,5,6,7,7a-hexahydro-4a,5,7-trihydroxy-7-methylcyclopenta(c)pyran-1-yl Beta-d-glucopyranoside

    22. (1s-(1alpha,4aalpha,5alpha,7alpha,7aalpha))-1,4a,5,6,7,7a-hexahydro-4a,5,7-trihydroxy-7-methylcyclopenta(c)pyran-1-yl Beta-d-glucopyranoside

    23. 1alpha-[(beta-d-glucopyranosyl)oxy]-7-methyl-1,4a,5,6,7,7aalpha-hexahydrocyclopenta[c]pyran-4aalpha,5alpha,7alpha-triol

    2.4 Create Date
    2005-08-08
    3 Chemical and Physical Properties
    Molecular Weight 364.34 g/mol
    Molecular Formula C15H24O10
    XLogP3-3.3
    Hydrogen Bond Donor Count7
    Hydrogen Bond Acceptor Count10
    Rotatable Bond Count3
    Exact Mass364.13694696 g/mol
    Monoisotopic Mass364.13694696 g/mol
    Topological Polar Surface Area169 Ų
    Heavy Atom Count25
    Formal Charge0
    Complexity528
    Isotope Atom Count0
    Defined Atom Stereocenter Count10
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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