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    Technical details about MolPort-001-742-236, learn more about the structure, uses, toxicity, action, side effects and more

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    MolPort-001-742-236

    ANALYTICAL SOLUTION(s)

    PharmaCompass

    Minakem offers CDMO services for API & HPAPI, generics, regulatory expertise, track record performance & FDA & GMP certifications.

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    2D Structure
    1. Also known as: 6807-83-6, (-)-maackiain-3-o-glucoside, Chebi:9714, Trifolrhizin, (2r,3s,4s,5r,6s)-2-(hydroxymethyl)-6-[[(1r,12r)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-16-yl]oxy]oxane-3,4,5-triol, (-)-maackiain 3-o-glucoside
    Molecular Formula
    C22H22O10
    Molecular Weight
    446.4  g/mol
    InChI Key
    VGSYCWGXBYZLLE-QEEQPWONSA-N
    trifolirhizin is a natural product found in Sophora alopecuroides, Ononis arvensis, and other organisms with data available.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(1R,12R)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-16-yl]oxy]oxane-3,4,5-triol
    2.1.2 InChI
    InChI=1S/C22H22O10/c23-6-17-18(24)19(25)20(26)22(32-17)30-9-1-2-10-13(3-9)27-7-12-11-4-15-16(29-8-28-15)5-14(11)31-21(10)12/h1-5,12,17-26H,6-8H2/t12-,17+,18+,19-,20+,21-,22+/m0/s1
    2.1.3 InChI Key
    VGSYCWGXBYZLLE-QEEQPWONSA-N
    2.1.4 Canonical SMILES
    C1C2C(C3=C(O1)C=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)OC5=CC6=C(C=C25)OCO6
    2.1.5 Isomeric SMILES
    C1[C@@H]2[C@H](C3=C(O1)C=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC5=CC6=C(C=C25)OCO6
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 6807-83-6

    2. (-)-maackiain-3-o-glucoside

    3. Chebi:9714

    4. Trifolrhizin

    5. (2r,3s,4s,5r,6s)-2-(hydroxymethyl)-6-[[(1r,12r)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-16-yl]oxy]oxane-3,4,5-triol

    6. (-)-maackiain 3-o-glucoside

    7. Sophojaponicin B2

    8. Chembl454878

    9. Mfcd00238700

    10. N1959

    11. Acon1_002295

    12. Dtxsid70987516

    13. Hy-n0616

    14. Zinc4098749

    15. S9425

    16. Akos030632879

    17. Ccg-269193

    18. Ncgc00169980-01

    19. Ncgc00169980-03

    20. Trifolirhizin, >=95% (lc/ms-elsd)

    21. Beta-d-glucopyranoside, 6a,12a-dihydro-6h-(1,3)dioxolo(5,6)benzofuro(3,2-c)(1)benzopyran-3-yl, (6ar-cis)-

    22. Trifolirhizin;(-)-maackiain-3-o-glucoside

    23. Cs-0009612

    24. 807t836

    25. Q-100766

    26. Brd-k43094903-001-01-3

    27. Q27108480

    28. (2s,3r,4s,5s,6r)-2-(((6ar,12ar)-6a,12a-dihydro-6h-[1,3]dioxolo[4',5':5,6]benzofuro[3,2-c]chromen-3-yl)oxy)-6-(hydroxymethyl)tetrahydro-2h-pyran-3,4,5-triol

    29. Ncgc00169980-03_c22h22o10_beta-d-glucopyranoside, (6ar,12ar)-6a,12a-dihydro-6h-[1,3]dioxolo[5,6]benzofuro[3,2-c][1]benzopyran-3-yl

    2.3 Create Date
    2005-06-24
    3 Chemical and Physical Properties
    Molecular Weight 446.4 g/mol
    Molecular Formula C22H22O10
    XLogP30.6
    Hydrogen Bond Donor Count4
    Hydrogen Bond Acceptor Count10
    Rotatable Bond Count3
    Exact Mass446.12129689 g/mol
    Monoisotopic Mass446.12129689 g/mol
    Topological Polar Surface Area136 Ų
    Heavy Atom Count32
    Formal Charge0
    Complexity679
    Isotope Atom Count0
    Defined Atom Stereocenter Count7
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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