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    Asiaticoside

    ACTIVE PHARMA INGREDIENTS

    DIGITAL CONTENT

    REF. STANDARDS & IMPURITIES

    PharmaCompass
    Xls

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    2D Structure
    Also known as: Asiaticoside, Asiaticosid, Centelase, 16830-15-2, Emdecassol, Dermatologico
    Molecular Formula
    C48H78O19
    Molecular Weight
    959.1  g/mol
    InChI Key
    WYQVAPGDARQUBT-FGWHUCSPSA-N
    FDA UNII
    PKO39VY215
    asiaticoside is a natural product found in Akebia trifoliata, Heptapleurum heptaphyllum, 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)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
    2.1.2 InChI
    InChI=1S/C48H78O19/c1-20-10-13-48(15-14-46(6)23(29(48)21(20)2)8-9-28-44(4)16-24(51)39(60)45(5,19-50)27(44)11-12-47(28,46)7)43(61)67-42-36(58)33(55)31(53)26(65-42)18-62-40-37(59)34(56)38(25(17-49)64-40)66-41-35(57)32(54)30(52)22(3)63-41/h8,20-22,24-42,49-60H,9-19H2,1-7H3/t20-,21+,22+,24-,25-,26-,27-,28-,29+,30+,31-,32-,33+,34-,35-,36-,37-,38-,39+,40-,41+,42+,44+,45+,46-,47-,48+/m1/s1
    2.1.3 InChI Key
    WYQVAPGDARQUBT-FGWHUCSPSA-N
    2.1.4 Canonical SMILES
    CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1C)C)C(=O)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)O)O)O)O
    2.1.5 Isomeric SMILES
    C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O)O)O)O
    2.2 Other Identifiers
    2.2.1 UNII
    PKO39VY215
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Asiaticoside

    2. Centelase

    2.3.2 Depositor-Supplied Synonyms

    1. Asiaticoside

    2. Asiaticosid

    3. Centelase

    4. 16830-15-2

    5. Emdecassol

    6. Dermatologico

    7. Blastoestimulina

    8. Pko39vy215

    9. Chebi:79928

    10. Blastostimulina

    11. Marticassol

    12. Ba 2742

    13. Unii-pko39vy215

    14. Ccris 8995

    15. Nsc-166062

    16. Madecassol (tn)

    17. Asiaticoside, 21

    18. Einecs 240-851-7

    19. Nsc 36002

    20. Nsc 166062

    21. Brn 0078195

    22. Asiaticoside [mi]

    23. Asiaticoside [inci]

    24. 4-17-00-03627 (beilstein Handbook Reference)

    25. Centelase Dermatologico

    26. Asiaticoside [usp-rs]

    27. Asiaticoside [who-dd]

    28. Chembl1684590

    29. Bdbm23211

    30. Dtxsid30937476

    31. Hy-n0439

    32. Mfcd31657273

    33. Akos037514554

    34. Zinc253529453

    35. Ba-2742

    36. Db14081

    37. (o-alpha-l-rhamnopyranoxyl-(1-4)-o-beta-d-glucopyranosyl-(1-6)-o-beta-d-glucopyranosyl)-2alpha,3beta,23-trihydroxy-12-ursen-28-oat

    38. 2alpha,3beta,23-trihydroxy-urs-12-en-28-saeure(o-alpha-l-rhamnopyranosyl-(1-4)-o-beta-d-glucopyranosyl-(1-6)-o-beta-d-glucopyranosyl)ester

    39. O-6-desoxy-alpha-l-mannopyranosyl-(1-4)-o-beta-d-glucopyranosyl-(1-6)-o-beta-d-glucopyranosyl 2alpha,3beta,23-trihydroxy-12-ursen-28-at

    40. Cs-0008960

    41. D07576

    42. Q27149094

    43. Asiaticoside (constituent Of Centella Asiatica) [dsc]

    44. (2.alpha.,3.beta.,4.alpha.)-2,3,23-trihydroxyurs-12-en-28-oic Acid O-6-deoxy-.alpha.-l-mannopyranosyl-(1->4)-o-.beta.-d-glucopyranosyl-(1->6)-o-.beta.-d-glucopyranosyl Ester

    45. O-6-deoxy-alpha-l-mannopyranosyl-(1.4)-o-beta-d-glucopyranosyl-(1.6)-beta-d-glucopyranosyl (2alpha,3beta,4alpha)-2,3,23-trihydroxyurs-12-en-28-oate

    46. Urs-12-en-28-oic Acid, 2,3,23-trihydroxy-, O-6-deoxy-.alpha.-l-mannopyranosyl-(1->4)-o-.beta.-d-glucopyranosyl-(1->6)-.beta.-d-glucopyranosyl Ester, (2.alpha.,3.beta.,4.alpha.)-

    47. Urs-12-en-28-oic Acid, 2,3,23-trihydroxy-, O-6-deoxy-alpha-l-mannopyranosyl-(1-->4)-o-beta-d-glucopyranosyl-(1-->6)-beta-d-glucopyranosyl Ester, (2alpha,3beta,4alpha)-

    48. Urs-12-en-28-oic Acid, 2,3,23-trihydroxy-, O-6-deoxy-alpha-l-mannopyranosyl-(1-4)-o-beta-d-glucopyranosyl-(1-6)-beta-d-glucopyranosyl Ester, (2alpha,3beta,4alpha)-

    49. Urs-12-en-28-oic Acid, 2-alpha,3-beta,23-trihydroxy-, O-6-deoxy-alpha-l-mannopyranosyl-(1-4)-o-beta-d-glucopyranosyl-(1-6)-o-beta-d-glucopyranosyl Ester

    2.4 Create Date
    2006-11-22
    3 Chemical and Physical Properties
    Molecular Weight 959.1 g/mol
    Molecular Formula C48H78O19
    XLogP30.1
    Hydrogen Bond Donor Count12
    Hydrogen Bond Acceptor Count19
    Rotatable Bond Count10
    Exact Mass958.51373025 g/mol
    Monoisotopic Mass958.51373025 g/mol
    Topological Polar Surface Area315 Ų
    Heavy Atom Count67
    Formal Charge0
    Complexity1820
    Isotope Atom Count0
    Defined Atom Stereocenter Count27
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Pharmacology and Biochemistry
    4.1 MeSH Pharmacological Classification

    Anti-Infective Agents

    Substances that prevent infectious agents or organisms from spreading or kill infectious agents in order to prevent the spread of infection. (See all compounds classified as Anti-Infective Agents.)