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    Isoacteoside

    REF. STANDARDS & IMPURITIES

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 61303-13-7, Isoverbascoside, 588ljk42ap, [(2r,3r,4s,5r,6r)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-4-[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl (e)-3-(3,4-dihydroxyphenyl)prop-2-enoate, Nsc-729649, Isoacetoside
    Molecular Formula
    C29H36O15
    Molecular Weight
    624.6  g/mol
    InChI Key
    FNMHEHXNBNCPCI-QEOJJFGVSA-N
    FDA UNII
    588LJK42AP
    isoacteoside is a natural product found in Plantago australis, Paulownia coreana, and other organisms with data available.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
    2.1.2 InChI
    InChI=1S/C29H36O15/c1-13-22(35)24(37)25(38)29(42-13)44-27-23(36)20(12-41-21(34)7-4-14-2-5-16(30)18(32)10-14)43-28(26(27)39)40-9-8-15-3-6-17(31)19(33)11-15/h2-7,10-11,13,20,22-33,35-39H,8-9,12H2,1H3/b7-4+/t13-,20+,22-,23+,24+,25+,26+,27-,28+,29-/m0/s1
    2.1.3 InChI Key
    FNMHEHXNBNCPCI-QEOJJFGVSA-N
    2.1.4 Canonical SMILES
    CC1C(C(C(C(O1)OC2C(C(OC(C2O)OCCC3=CC(=C(C=C3)O)O)COC(=O)C=CC4=CC(=C(C=C4)O)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](O[C@H]([C@@H]2O)OCCC3=CC(=C(C=C3)O)O)COC(=O)/C=C/C4=CC(=C(C=C4)O)O)O)O)O)O
    2.2 Other Identifiers
    2.2.1 UNII
    588LJK42AP
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Isoacetoside

    2. Isoverbascoside

    2.3.2 Depositor-Supplied Synonyms

    1. 61303-13-7

    2. Isoverbascoside

    3. 588ljk42ap

    4. [(2r,3r,4s,5r,6r)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-4-[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl (e)-3-(3,4-dihydroxyphenyl)prop-2-enoate

    5. Nsc-729649

    6. Isoacetoside

    7. Unii-588ljk42ap

    8. Iso-acteoside

    9. Acteoside Isomer

    10. Verbascoside,(s)

    11. [(2r,3r,4s,5r,6r)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-4-[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]methyl (e)-3-(3,4-dihydroxyphenyl)prop-2-enoate

    12. Chembl504873

    13. Chebi:192072

    14. Dtxsid501317837

    15. Hy-n0022

    16. Bdbm50386896

    17. Mfcd06798947

    18. Nsc729649

    19. S9128

    20. Zinc49898792

    21. Akos037514697

    22. Ccg-270268

    23. Nsc 729649

    24. 303i137

    25. Q-100709

    26. Q27261572

    27. ((2r,3r,4s,5r,6r)-6-(3,4-dihydroxyphenethoxy)-3,5-dihydroxy-4-(((2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyltetrahydro-2h-pyran-2-yl)oxy)tetrahydro-2h-pyran-2-yl)methyl (e)-3-(3,4-dihydroxyphenyl)acrylate

    28. (e)-((2r,3r,4s,5r,6r)-6-(3,4-dihydroxyphenethoxy)-3,5-dihydroxy-4-((2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyltetrahydro-2h-pyran-2-yloxy)tetrahydro-2h-pyran-2-yl)methyl 3-(3,4-dihydroxyphenyl)acrylate

    29. .beta.-d-glucopyranoside, 2-(3,4-dihydroxyphenyl)ethyl 3-o-(6-deoxy-.alpha.-l-mannopyranosyl)-, 6-((2e)-3-(3,4-dihydroxyphenyl)-2-propenoate)

    30. .beta.-d-glucopyranoside, 2-(3,4-dihydroxyphenyl)ethyl 3-o-(6-deoxy-.alpha.-l-mannopyranosyl)-6-o-[(2e)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]-

    31. 1-o-[2-(3,4-dihydroxyphenyl)ethyl]-3-o-(3alpha,4alpha,5beta-trihydroxy-6alpha-methyltetrahydro-2h-pyran-2beta-yl)-6-o-[3-(3,4-dihydroxyphenyl)acryloyl]-beta-d-glucopyranose

    32. 2-(3',4'-dihydroxyphenyl)ethyl 6-o-caffeoyl-3-o-(alpha-l-rhamnopyranosyl)-beta-d-glucopyranoside

    33. Beta-d-glucopyranoside, 2-(3,4-dihydroxyphenyl)ethyl 3-o-(6-deoxy-alpha-l-mannopyranosyl)-, 6-(3-(3,4-dihydroxyphenyl)-2-propenoate), (e)-

    2.4 Create Date
    2006-04-29
    3 Chemical and Physical Properties
    Molecular Weight 624.6 g/mol
    Molecular Formula C29H36O15
    XLogP3-0.5
    Hydrogen Bond Donor Count9
    Hydrogen Bond Acceptor Count15
    Rotatable Bond Count11
    Exact Mass624.20542044 g/mol
    Monoisotopic Mass624.20542044 g/mol
    Topological Polar Surface Area245 Ų
    Heavy Atom Count44
    Formal Charge0
    Complexity936
    Isotope Atom Count0
    Defined Atom Stereocenter Count10
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count1
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1