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    Methyl Hesperidin

    ACTIVE PHARMA INGREDIENTS

    PharmaCompass
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    2D Structure
    Also known as: Methylhesperidin, 11013-97-1, (2s)-2-(3,4-dimethoxyphenyl)-5-hydroxy-7-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-[[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one, Chebi:81056, K324u7386b, Dsstox_cid_841
    Molecular Formula
    C29H36O15
    Molecular Weight
    624.6  g/mol
    InChI Key
    GUMSHIGGVOJLBP-SLRPQMTOSA-N
    FDA UNII
    K324U7386B
    methyl hesperidin is a natural product found in Plantago depressa with data available.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2S)-2-(3,4-dimethoxyphenyl)-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one
    2.1.2 InChI
    InChI=1S/C29H36O15/c1-11-22(32)24(34)26(36)28(41-11)40-10-20-23(33)25(35)27(37)29(44-20)42-13-7-14(30)21-15(31)9-17(43-19(21)8-13)12-4-5-16(38-2)18(6-12)39-3/h4-8,11,17,20,22-30,32-37H,9-10H2,1-3H3/t11-,17-,20+,22-,23+,24+,25-,26+,27+,28+,29+/m0/s1
    2.1.3 InChI Key
    GUMSHIGGVOJLBP-SLRPQMTOSA-N
    2.1.4 Canonical SMILES
    CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)OC)OC)O)O)O)O)O)O)O
    2.1.5 Isomeric SMILES
    C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)OC)O)O)O)O)O)O)O
    2.2 Other Identifiers
    2.2.1 UNII
    K324U7386B
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Methylhesperidin

    2.3.2 Depositor-Supplied Synonyms

    1. Methylhesperidin

    2. 11013-97-1

    3. (2s)-2-(3,4-dimethoxyphenyl)-5-hydroxy-7-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-[[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one

    4. Chebi:81056

    5. K324u7386b

    6. Dsstox_cid_841

    7. Dsstox_rid_75821

    8. Dsstox_gsid_20841

    9. Methyl Hesperidine

    10. Cas-11013-97-1

    11. Ccris 4278

    12. Mfcd01741310

    13. Unii-k324u7386b

    14. Chembl3184988

    15. Dtxsid7020841

    16. Methyl Hesperidin [inci]

    17. Methyl Hesperidin [who-dd]

    18. Tox21_202328

    19. Tox21_302739

    20. Zinc79216850

    21. Akos015960520

    22. Ncgc00249210-01

    23. Ncgc00256545-01

    24. Ncgc00259877-01

    25. Ac-11572

    26. C17393

    27. A802151

    28. Q27155011

    29. (2s)-2-(3,4-dimethoxyphenyl)-5-hydroxy-4-oxo-3,4-dihydro-2h-1-benzopyran-7-yl 6-o-(6-deoxy-alpha-l-mannopyranosyl)-beta-d-glucopyranoside

    30. (2s)-2-(3,4-dimethoxyphenyl)-5-hydroxy-7-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-[[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-chroman-4-one;methyl-hesperidin

    31. (2s)-2-[3,4-bis(methyloxy)phenyl]-5-hydroxy-4-oxo-3,4-dihydro-2h-chromen-7-yl 6-o-(6-deoxy-alpha-l-mannopyranosyl)-beta-d-glucopyranoside

    32. (s)-2-(3,4-dimethoxyphenyl)-5-hydroxy-7-(((2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-((((2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyltetrahydro-2h-pyran-2-yl)oxy)methyl)tetrahydro-2h-pyran-2-yl)oxy)chroman-4-one

    33. 28034-80-2

    34. 4h-1-benzopyran-4-one, 7-((6-o-(6-deoxy-alpha-l-mannopyranosyl)-beta-d-glucopyranosyl)oxy)-2,3-dihydro-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-, Monomethyl Ether, (2s)-

    35. 4h-1-benzopyran-4-one, 7-((6-o-(6deoxy-.alpha.-l-mannopyranosyl)-.beta.-d-glucopyranosyl)oxy)-2,3-dihydro-5-hydroxy-2-(3,4-dimethoxyphenyl)-, (2s)-

    36. 4h-1-benzopyran-4-one, 7-((6-o-(6deoxy-.alpha.-l-mannopyranosyl)-.beta.-d-glucopyranosyl)oxy)-2,3-dihydro-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-, Monomethyl Ether, (2s)-

    2.4 Create Date
    2005-11-20
    3 Chemical and Physical Properties
    Molecular Weight 624.6 g/mol
    Molecular Formula C29H36O15
    XLogP3-0.8
    Hydrogen Bond Donor Count7
    Hydrogen Bond Acceptor Count15
    Rotatable Bond Count8
    Exact Mass624.20542044 g/mol
    Monoisotopic Mass624.20542044 g/mol
    Topological Polar Surface Area223 Ų
    Heavy Atom Count44
    Formal Charge0
    Complexity956
    Isotope Atom Count0
    Defined Atom Stereocenter Count11
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1