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    Technical details about MolPort-001-741-473, learn more about the structure, uses, toxicity, action, side effects and more

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    MolPort-001-741-473

    ANALYTICAL SOLUTION(s)

    PharmaCompass

    Phyton is a World Leader in Plant Cell Fermentation Technology and Commercial Manufacturing.

    Athena Pharmaceutiques is a Partner of Choice for Drug Delivery & Life Cycle Management.

    2D Structure
    1. Also known as: Picroside ii, 6-vanilloylcatalpol, Ampicoside, 39012-20-9, Xx0pfp9rvi, 1961245-47-5
    Molecular Formula
    C23H28O13
    Molecular Weight
    512.5  g/mol
    InChI Key
    AKNILCMFRRDTEY-NUGKWEEESA-N
    FDA UNII
    XX0PFP9RVI
    (1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0,]dec-7-en-5-yl 4-hydroxy-3-methoxybenzoate is a natural product found in Veronica pulvinaris, Veronica thomsonii, and other organisms with data available.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 4-hydroxy-3-methoxybenzoate
    2.1.2 InChI
    InChI=1S/C23H28O13/c1-31-12-6-9(2-3-11(12)26)20(30)34-18-10-4-5-32-21(14(10)23(8-25)19(18)36-23)35-22-17(29)16(28)15(27)13(7-24)33-22/h2-6,10,13-19,21-22,24-29H,7-8H2,1H3/t10-,13-,14-,15-,16+,17-,18+,19+,21+,22+,23-/m1/s1
    2.1.3 InChI Key
    AKNILCMFRRDTEY-NUGKWEEESA-N
    2.1.4 Canonical SMILES
    COC1=C(C=CC(=C1)C(=O)OC2C3C=COC(C3C4(C2O4)CO)OC5C(C(C(C(O5)CO)O)O)O)O
    2.1.5 Isomeric SMILES
    COC1=C(C=CC(=C1)C(=O)O[C@H]2[C@@H]3C=CO[C@H]([C@@H]3[C@@]4([C@H]2O4)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O
    2.2 Other Identifiers
    2.2.1 UNII
    XX0PFP9RVI
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Picroside Ii

    2.3.2 Depositor-Supplied Synonyms

    1. Picroside Ii

    2. 6-vanilloylcatalpol

    3. Ampicoside

    4. 39012-20-9

    5. Xx0pfp9rvi

    6. 1961245-47-5

    7. (1as,1bs,2s,5ar,6s,6as)-1a-(hydroxymethyl)-2-(((2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2h-pyran-2-yl)oxy)-1a,1b,2,5a,6,6a-hexahydrooxireno[2',3':4,5]cyclopenta[1,2-c]pyran-6-yl 4-hydroxy-3-methoxybenzoate

    8. Amphicoside Ii

    9. [(1s,2s,4s,5s,6r,10s)-2-(hydroxymethyl)-10-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 4-hydroxy-3-methoxybenzoate

    10. [2-(hydroxymethyl)-10-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 4-hydroxy-3-methoxybenzoate

    11. Beta-d-glucopyranoside, 1a,1b,2,5a,6,6a-hexahydro-6-((4-hydroxy-3-methoxybenzoyl)oxy)-1a-(hydroxymethyl)oxireno(4,5)cyclopenta(1,2-c)pyran-2-yl, (1as-(1aalpha,1bbeta,2beta,5abeta,6beta,6aalpha))-

    12. Einecs 254-247-6

    13. Unii-xx0pfp9rvi

    14. Chembl510404

    15. Megxp0_001244

    16. Acon1_001520

    17. Dtxsid30904845

    18. Hy-n0408

    19. Zinc8382348

    20. S3765

    21. Akos037514782

    22. Ccg-269786

    23. Ncgc00180420-01

    24. Ncgc00180420-03

    25. Ncgc00180420-04

    26. Cs-0008940

    27. Q-100453

    28. Brd-k40184968-001-01-7

    29. (1as,1bs,2s,5ar,6s,6as)-1a,1b,2,5a,6,6a-hexahydro-6-((4-hydroxy-3-methoxybenzoyl)oxy)-1a-(hydroxymethyl)oxireno(4,5)cyclopenta(1,2-c)pyran-2-yl .beta.-d-glucopyranoside

    30. (1as,1bs,2s,5ar,6s,6as)-1a,1b,2,5a,6,6a-hexahydro-6-((4-hydroxy-3-methoxybenzoyl)oxy)-1a-(hydroxymethyl)oxireno(4,5)cyclopenta(1,2-c)pyran-2-yl Beta-d-glucopyranoside

    31. .beta.-d-glucopyranoside, (1as,1bs,2s,5ar,6s,6as)-1a,1b,2,5a,6,6a-hexahydro-6-((4-hydroxy-3-methoxybenzoyl)oxy)-1a-(hydroxymethyl)oxireno(4,5)cyclopenta(1,2-c)pyran-2-yl

    32. .beta.-d-glucopyranoside, 1a,1b,2,5a,6,6a-hexahydro-6-((4-hydroxy-3-methoxybenzoyl)oxy)-1a-(hydroxymethyl)oxireno(4,5)cyclopenta(1,2-c)pyran-2-yl, (1as-(1a.alpha.,1b.beta.,2.beta.,5a.beta.,6.beta.,6a.alpha.))-

    33. Beta-d-glucopyranoside, (1as,1bs,2s,5ar,6s,6as)-1a,1b,2,5a,6,6a-hexahydro-6-((4-hydroxy-3-methoxybenzoyl)oxy)-1a-(hydroxymethyl)oxireno(4,5)cyclopenta(1,2-c)pyran-2-yl

    34. Ncgc00180420-03_c23h28o13_(1as,1bs,2s,5ar,6s,6as)-2-(beta-d-glucopyranosyloxy)-1a-(hydroxymethyl)-1a,1b,2,5a,6,6a-hexahydrooxireno[4,5]cyclopenta[1,2-c]pyran-6-yl 4-hydroxy-3-methoxybenzoate

    2.4 Create Date
    2006-11-10
    3 Chemical and Physical Properties
    Molecular Weight 512.5 g/mol
    Molecular Formula C23H28O13
    XLogP3-1.4
    Hydrogen Bond Donor Count6
    Hydrogen Bond Acceptor Count13
    Rotatable Bond Count8
    Exact Mass512.15299094 g/mol
    Monoisotopic Mass512.15299094 g/mol
    Topological Polar Surface Area197 Ų
    Heavy Atom Count36
    Formal Charge0
    Complexity839
    Isotope Atom Count0
    Defined Atom Stereocenter Count11
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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