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    Hesperidin Methylchalcone

    ACTIVE PHARMA INGREDIENTS

    PharmaCompass
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    2D Structure
    Also known as: 24292-52-2, Hesperidin methyl chalcone, 4t2gva922x, (e)-1-(4-((6-o-(6-deoxy-alpha-l-mannopyranosyl)-beta-d-glucopyranosyl)oxy)-2-hydroxy-6-methoxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)-2-propen-1-one, Hesperidinmethylchalcone, Einecs 246-128-2
    Molecular Formula
    C29H36O15
    Molecular Weight
    624.6  g/mol
    InChI Key
    FDHNLHLOJLLXDH-JIYHLSBYSA-N
    FDA UNII
    4T2GVA922X
    hesperidin methylchalcone is a natural product found in Myrtus communis with data available.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (E)-3-(3-hydroxy-4-methoxyphenyl)-1-[2-hydroxy-6-methoxy-4-[(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]oxyphenyl]prop-2-en-1-one
    2.1.2 InChI
    InChI=1S/C29H36O15/c1-12-22(33)24(35)26(37)28(42-12)41-11-20-23(34)25(36)27(38)29(44-20)43-14-9-17(32)21(19(10-14)40-3)15(30)6-4-13-5-7-18(39-2)16(31)8-13/h4-10,12,20,22-29,31-38H,11H2,1-3H3/b6-4+/t12-,20+,22-,23+,24+,25-,26+,27+,28+,29+/m0/s1
    2.1.3 InChI Key
    FDHNLHLOJLLXDH-JIYHLSBYSA-N
    2.1.4 Canonical SMILES
    CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C(C(=C3)OC)C(=O)C=CC4=CC(=C(C=C4)OC)O)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(=C(C(=C3)OC)C(=O)/C=C/C4=CC(=C(C=C4)OC)O)O)O)O)O)O)O)O
    2.2 Other Identifiers
    2.2.1 UNII
    4T2GVA922X
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Hesperidin Methyl Chalone

    2. Hesperidine Methylchalcone

    2.3.2 Depositor-Supplied Synonyms

    1. 24292-52-2

    2. Hesperidin Methyl Chalcone

    3. 4t2gva922x

    4. (e)-1-(4-((6-o-(6-deoxy-alpha-l-mannopyranosyl)-beta-d-glucopyranosyl)oxy)-2-hydroxy-6-methoxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)-2-propen-1-one

    5. Hesperidinmethylchalcone

    6. Einecs 246-128-2

    7. Unii-4t2gva922x

    8. (e)-1-[4-[[6-o-(6-deoxy-alpha-l-mannopyranosyl)-beta-d-glucopyranosyl]oxy]-2-hydroxy-6-methoxyphenyl]-3-(3-hydroxy-4-methoxyphenyl)-2-propen-1-one

    9. Eyeliss

    10. Schembl3452314

    11. Dtxsid90885262

    12. Zinc6920436

    13. Stk801860

    14. Akos015895097

    15. Hesperidin Methyl Chalcone [inci]

    16. 1-(4-((6-o-(6-deoxy-alpha-l-mannopyranosyl)-beta-d-glucopyranosyl)oxy)-2-hydroxy-6-methoxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-one

    17. 2-propen-1-one, 1-(4-((6-o-(6-deoxy-alpha-l-mannopyranosyl)-beta-d-glucopyranosyl)oxy)-2-hydroxy-6-methoxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)-, (2e)-

    18. 2-propen-1-one, 1-[4-[[6-o-(6-deoxy-.alpha.-l-mannopyranosyl)-.beta.-d-glucopyranosyl]oxy]-2-hydroxy-6-methoxyphenyl]-3-(3-hydroxy-4-methoxyphenyl)-, (2e)-

    19. Chalcone, 2',3,4'-trihydroxy-4,6'-dimethoxy-, 4'-(6-o-(6-deoxy-alpha-l-mannopyranosyl)-beta-d-glucopyranoside)

    20. Hesperidin Methyl Chalcone [vandf]

    21. Hesperidin Methyl Chalcone [who-dd]

    22. Hy-126382

    23. Cs-0103227

    24. S6426

    25. E78222

    26. A817194

    27. Q27260452

    28. (e)-1-(4-((6-o-(6-deoxy-.alpha.-l-mannopyranosyl)-.beta.-d-glucopyranosyl)oxy)-2-hydroxy-6-methoxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)-2-propen-1-one

    29. (e)-3-(3-hydroxy-4-methoxy-phenyl)-1-[2-hydroxy-6-methoxy-4-[(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-phenyl]prop-2-en-1-one

    30. (e)-3-(3-hydroxy-4-methoxyphenyl)-1-(2-hydroxy-6-methoxy-4-(((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)phenyl)prop-2-en-1-one

    31. 2-propen-1-one,1-(4-((6-o-(6-deoxy-alfa-l-mannopyranosyl)-.beta.-d-glucopyranosyl)oxy)-2-hydroxy-6-methoxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)-, (e)-

    32. 3-hydroxy-4-[(2e)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]-5-methoxyphenyl 6-o-(6-deoxy-alpha-l-mannopyranosyl)-beta-d-glucopyranoside

    2.4 Create Date
    2006-04-28
    3 Chemical and Physical Properties
    Molecular Weight 624.6 g/mol
    Molecular Formula C29H36O15
    XLogP3-0.3
    Hydrogen Bond Donor Count8
    Hydrogen Bond Acceptor Count15
    Rotatable Bond Count10
    Exact Mass624.20542044 g/mol
    Monoisotopic Mass624.20542044 g/mol
    Topological Polar Surface Area234 Ų
    Heavy Atom Count44
    Formal Charge0
    Complexity952
    Isotope Atom Count0
    Defined Atom Stereocenter Count10
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count1
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1