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    Alpha-Hederin

    DIGITAL CONTENT

    REF. STANDARDS & IMPURITIES

    PharmaCompass
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    2D Structure
    Also known as: Helixin, Kalopanaxsaponin a, Hederoside c, Tauroside e, 27013-91-8, Koronaroside a
    Molecular Formula
    C41H66O12
    Molecular Weight
    751.0  g/mol
    InChI Key
    KEOITPILCOILGM-LLJOFIFVSA-N
    FDA UNII
    4H15F0GLV2
    -hederin is a natural product found in Lonicera japonica, Hedera caucasigena, and other organisms with data available.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
    2.1.2 InChI
    InChI=1S/C41H66O12/c1-21-28(44)30(46)31(47)33(51-21)53-32-29(45)24(43)19-50-34(32)52-27-11-12-37(4)25(38(27,5)20-42)10-13-40(7)26(37)9-8-22-23-18-36(2,3)14-16-41(23,35(48)49)17-15-39(22,40)6/h8,21,23-34,42-47H,9-20H2,1-7H3,(H,48,49)/t21-,23-,24-,25+,26+,27-,28-,29-,30+,31+,32+,33-,34-,37-,38-,39+,40+,41-/m0/s1
    2.1.3 InChI Key
    KEOITPILCOILGM-LLJOFIFVSA-N
    2.1.4 Canonical SMILES
    CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)O)O
    2.1.5 Isomeric SMILES
    C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4([C@H]([C@]3(C)CO)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)O)O
    2.2 Other Identifiers
    2.2.1 UNII
    4H15F0GLV2
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. .alpha.-hederin

    2. Pulsatilla Saponin A

    3. Rha-ara-3beta-hederagenin

    2.3.2 Depositor-Supplied Synonyms

    1. Helixin

    2. Kalopanaxsaponin A

    3. Hederoside C

    4. Tauroside E

    5. 27013-91-8

    6. Koronaroside A

    7. Prosapogenin Cp3b

    8. Glycoside L-e1

    9. Akeboside Stc

    10. Sapindoside A

    11. Nepalin 2

    12. Pulsatilla Saponin A

    13. Akebia Saponin Pd

    14. Kizuta Saponin K6

    15. Alpha-hederine

    16. .alpha.-hederin

    17. 4h15f0glv2

    18. Chebi:69370

    19. (4as,6ar,6as,6br,8ar,9r,10s,12ar,14bs)-10-[(2s,3r,4s,5s)-4,5-dihydroxy-3-[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic Acid

    20. Helixin (van)

    21. Alpha-hederin Hydrate

    22. Hederin

    23. Alpha-hederine [french]

    24. (4as,6as,6br,8ar,9r,10s,12ar,12br,14bs)-10-(((2s,3r,4s,5s)-4,5-dihydroxy-3-(((2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyltetrahydro-2h-pyran-2-yl)oxy)tetrahydro-2h-pyran-2-yl)oxy)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic Acid

    25. Einecs 248-166-5

    26. Nsc 106553

    27. Brn 0076156

    28. Unii-4h15f0glv2

    29. Nsc106553

    30. Akebiasaponin Pd

    31. Kizutasaponin K6

    32. Nsc-106553

    33. Alfa-hederina

    34. Rha-ara-3beta-hederagenin

    35. 4-17-00-02560 (beilstein Handbook Reference)

    36. .alpha.-hederin [mi]

    37. Chembl447565

    38. Schembl3007691

    39. Alfa-hederina [who-dd]

    40. Dtxsid80909168

    41. (4as,6ar,6as,6br,8ar,9r,10s,12ar,14bs)-10-[(2s,3r,4s,5s)-4,5-dihydroxy-3-[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic Acid

    42. Hy-n0255

    43. Mfcd26960932

    44. S3914

    45. Zinc95098996

    46. Akos032961986

    47. Ccg-270437

    48. Cs-5690

    49. (4alpha)-3beta-((2-o-(6-deoxy-alpha-l-mannopyranosyl)-alpha-l-arabinopyranosyl)oxy)-23-hydroxyolean-12-en-28-oic Acid

    50. Ac-33961

    51. Olean-12-en-28-oic Acid, 3-((2-o-(6-deoxy-alpha-l-mannopyranosyl)-alpha-l-arabinopyranosyl)oxy)-23-hydroxy-, (3-beta,4-alpha)-

    52. N2051

    53. C08954

    54. Q25105925

    55. 3-o-alpha-l-rhamnopyranosyl-(1->2)-alpha-l-arabinopyranosyl Hederagenin

    56. (4.alpha.)-3.beta.-((2-o-(6-deoxy-.alpha.-l-mannopyranosyl)-.alpha.- L-arabinopyranosyl)oxy)-23-hydroxyolean-12-en-28-oic Acid

    57. (4alpha)-3beta-((2-o-(6-deoxy-alpha-l-mannopyranosyl)-alpha- L-arabinopyranosyl)oxy)-23-hydroxyolean-12-en-28-oic Acid

    58. (4as,6as,6br,8ar,9r,10s,12ar,12br,14bs)-10-(((2s,3r,4s,5s)-4,5-dihydroxy-3-(((2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyltetrahydro-2h-pyran-2-yl)oxy)tetrahydro-2h-pyran-2-yl)oxy)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylicacid

    59. 3beta-{[2-o-(6-deoxy-alpha-l-mannopyranosyl)-alpha-l-arabinopyranosyl]oxy}-23-hydroxyolean-12-en-28-oic Acid

    60. Olean-12-en-28-oic Acid, 3-((2-o-(6-deoxy-alpha-l- Mannopyranosyl)-alpha-l-arabinopyranosyl)oxy)-23-hydroxy-, (3-beta,4-alpha)-

    61. Olean-12-en-28-oic Acid, 3-[[2-o-(6-deoxy-.alpha.-l-mannopyranosyl)-.alpha.-l-arabinopyranosyl]oxy]-23-hydroxy-, (3.beta., 4.alpha.)

    2.4 Create Date
    2005-06-24
    3 Chemical and Physical Properties
    Molecular Weight 751.0 g/mol
    Molecular Formula C41H66O12
    XLogP33.6
    Hydrogen Bond Donor Count7
    Hydrogen Bond Acceptor Count12
    Rotatable Bond Count6
    Exact Mass750.45542754 g/mol
    Monoisotopic Mass750.45542754 g/mol
    Topological Polar Surface Area196 Ų
    Heavy Atom Count53
    Formal Charge0
    Complexity1440
    Isotope Atom Count0
    Defined Atom Stereocenter Count18
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1