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    Technical details about MolPort-001-742-487, learn more about the structure, uses, toxicity, action, side effects and more

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    MolPort-001-742-487

    REF. STANDARDS & IMPURITIES

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    2D Structure
    Also known as: 479-98-1, Aucuboside, Rhinanthin, 2g52gs8uml, Rhimantin, Chebi:69796
    Molecular Formula
    C15H22O9
    Molecular Weight
    346.33  g/mol
    InChI Key
    RJWJHRPNHPHBRN-FKVJWERZSA-N
    FDA UNII
    2G52GS8UML
    aucubin is a natural product found in Verbascum lychnitis, Plantago media, and other organisms with data available.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2S,3R,4S,5S,6R)-2-[[(1S,4aR,5S,7aS)-5-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
    2.1.2 InChI
    InChI=1S/C15H22O9/c16-4-6-3-8(18)7-1-2-22-14(10(6)7)24-15-13(21)12(20)11(19)9(5-17)23-15/h1-3,7-21H,4-5H2/t7-,8+,9+,10+,11+,12-,13+,14-,15-/m0/s1
    2.1.3 InChI Key
    RJWJHRPNHPHBRN-FKVJWERZSA-N
    2.1.4 Canonical SMILES
    C1=COC(C2C1C(C=C2CO)O)OC3C(C(C(C(O3)CO)O)O)O
    2.1.5 Isomeric SMILES
    C1=CO[C@H]([C@H]2[C@@H]1[C@@H](C=C2CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
    2.2 Other Identifiers
    2.2.1 UNII
    2G52GS8UML
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Aucubuside

    2.3.2 Depositor-Supplied Synonyms

    1. 479-98-1

    2. Aucuboside

    3. Rhinanthin

    4. 2g52gs8uml

    5. Rhimantin

    6. Chebi:69796

    7. (1s,4ar,5s,7as)-1,4a,5,7a-tetrahydro-5-hydroxy-7-(hydroxymethyl)cyclopenta[c]pyran-1-yl Beta-d-glucopyranoside

    8. Einecs 207-540-8

    9. Unii-2g52gs8uml

    10. Nsc 407293

    11. Nsc-407293

    12. (2s,3r,4s,5s,6r)-2-[[(1s,4ar,5s,7as)-5-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

    13. Mfcd00136026

    14. Aucubin [mi]

    15. Aucubin, Analytical Standard

    16. 1,4a,5,7a-tetrahydro-5-hydroxy-7-hydroxymethylcyclopenta(c)pyran-1-yl-beta-d-glucopyranoside

    17. Mls002473252

    18. Schembl381032

    19. Chembl514882

    20. Megxp0_001729

    21. Acon1_002452

    22. Dtxsid60963965

    23. Hms3098b08

    24. Hy-n0664

    25. Zinc4098334

    26. S5459

    27. Akos015896774

    28. Ccg-267985

    29. Cs-5367

    30. Lmpr0102070006

    31. Ncgc00169833-01

    32. Ncgc00169833-02

    33. (1s-(1alpha,4aalpha,5alpha,7aalpha))-1,4a,5,7a-tetrahydro-5-hydroxy-7-(hydroxymethyl)cyclopenta(c)pyran-1-yl-beta-d-glucopyranoside

    34. (2s,3r,4s,5s,6r)-2-(((1s,4ar,5s,7as)-5-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl)oxy)-6-(hydroxymethyl)tetrahydro-2h-pyran-3,4,5-triol

    35. (2s,3r,4s,5s,6r)-2-[[(1s,4ar,5s,7as)-5-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

    36. Ac-33938

    37. As-74899

    38. Smr001397339

    39. N2758

    40. C09771

    41. 479a981

    42. A827419

    43. Aucubin, Primary Pharmaceutical Reference Standard

    44. Q418014

    45. Aucubin (constituent Of Chaste Tree) [dsc]

    46. Q-100516

    47. (1s,4ar,5s,7as)-1,4a,5,7a-tetrahydro-5-hydroxy-7-(hydroxymethyl)cyclopenta(c)pyran-1-yl-.beta.-d-glucopyranoside

    48. (2s,3r,4s,5s,6r)-2-((1s,4ar,5r,7as)-5-hydroxy-7-hydroxymethyl-1,4a,5,7a-tetrahydro-cyclopenta[c]pyran-1-yloxy)-6-hydroxymethyl-tetrahydro-pyran-3,4,5-triol

    49. (2s,3r,4s,5s,6r)-2-((1s,4ar,5s,7as)-5-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yloxy)-6-(hydroxymethyl)tetrahydro-2h-pyran-3,4,5-triol

    50. (2s,3r,4s,5s,6r)-2-{[(1s,4ar,5s,7as)-5-hydroxy-7-(hydroxymethyl)-1h,4ah,5h,7ah-cyclopenta[c]pyran-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

    51. .beta.-d-glucopyranoside, (1s,4ar,5s,7as)-1,4a,5,7a-tetrahydro-5-hydroxy-7-(hydroxymethyl)cyclopenta[c]pyran-1-yl

    52. B-d-glucopyranoside, (1s,4ar,5s,7as)-1,4a,5,7a-tetrahydro-5-hydroxy-7-(hydroxymethyl)cyclopenta[c]pyran-1-yl

    2.4 Create Date
    2005-06-24
    3 Chemical and Physical Properties
    Molecular Weight 346.33 g/mol
    Molecular Formula C15H22O9
    XLogP3-3
    Hydrogen Bond Donor Count6
    Hydrogen Bond Acceptor Count9
    Rotatable Bond Count4
    Exact Mass346.12638228 g/mol
    Monoisotopic Mass346.12638228 g/mol
    Topological Polar Surface Area149 Ų
    Heavy Atom Count24
    Formal Charge0
    Complexity507
    Isotope Atom Count0
    Defined Atom Stereocenter Count9
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1