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    maackiain

    REF. STANDARDS & IMPURITIES

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    2D Structure
    Also known as: (-)-maackiain, Inermin, 2035-15-6, Inermine, L-maackiain, (+/-)-maackiain
    Molecular Formula
    C16H12O5
    Molecular Weight
    284.26  g/mol
    InChI Key
    HUKSJTUUSUGIDC-ZBEGNZNMSA-N
    FDA UNII
    TF360D25IJ
    (-)-maackiain is a natural product found in Cicer chorassanicum, Tephrosia virginiana, and other organisms with data available.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (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-ol
    2.1.2 InChI
    InChI=1S/C16H12O5/c17-8-1-2-9-12(3-8)18-6-11-10-4-14-15(20-7-19-14)5-13(10)21-16(9)11/h1-5,11,16-17H,6-7H2/t11-,16-/m0/s1
    2.1.3 InChI Key
    HUKSJTUUSUGIDC-ZBEGNZNMSA-N
    2.1.4 Canonical SMILES
    C1C2C(C3=C(O1)C=C(C=C3)O)OC4=CC5=C(C=C24)OCO5
    2.1.5 Isomeric SMILES
    C1[C@@H]2[C@H](C3=C(O1)C=C(C=C3)O)OC4=CC5=C(C=C24)OCO5
    2.2 Other Identifiers
    2.2.1 UNII
    TF360D25IJ
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 6a,12a-dihydro-6h-(1,3)dioxolo(5,6)benzofuro(3,2-c)(1)benzopyran-3-ol

    2. Inermin

    3. Inermin, (6ar-cis)-isomer

    4. Inermin, (6as-cis)-isomer

    2.3.2 Depositor-Supplied Synonyms

    1. (-)-maackiain

    2. Inermin

    3. 2035-15-6

    4. Inermine

    5. L-maackiain

    6. (+/-)-maackiain

    7. Maackiaine

    8. Chebi:99

    9. Trifolirhizin Aglycone

    10. (-?)?-maackiain

    11. (6ar,12ar)-6a,12a-dihydro-6h-[1,3]dioxolo[5,6][1]benzofuro[3,2-c]chromen-3-ol

    12. Tf360d25ij

    13. 3-hydroxy-8,9-methylenedioxypterocarpan

    14. 6h-(1,3)dioxolo(5,6)benzofuro(3,2-c)(1)benzopyran-3-ol, 6a,12a-dihydro-, (6ar-cis)-

    15. (6ar,12ar)-3-hydroxy-8,9-methylenedioxypterocarpane

    16. (6ar,12ar)-6a,12a-dihydro-6h-[1,3]dioxolo[4',5':5,6]benzofuro[3,2-c]chromen-3-ol

    17. St077155

    18. Unii-tf360d25ij

    19. Chembl334918

    20. (-)-maackiain , Hplc Grade

    21. (-)-(6ar,12ar)-maackiain

    22. Dtxsid40904139

    23. Zinc899884

    24. Hy-n6051

    25. Bdbm50535076

    26. Lmpk12070050

    27. Mfcd00270457

    28. Akos003673403

    29. Xm167289

    30. Xm167290

    31. Cs-0032251

    32. D85120

    33. 035m156

    34. Q-100245

    35. Q27105234

    36. (6ar,12ar)-6a,12a-dihydro-6h-[1,3]dioxolo[4',5':5,6][1]benzofuro[3,2-c]chromen-3-ol

    37. (1r,12r)-5,7,11,19-tetraoxapentacyclo[10.8.0.0?,??.0?,?.0??,??]icosa-2,4(8),9,13,15,17-hexaen-16-ol

    38. (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-ol

    39. 6h-[1,3]dioxolo[4',5':5,6]benzofuro[3,2-c][1]benzopyran-3-ol, 6a,12a-dihydro-, (6ar,12ar)-

    40. 6h-[1,3]dioxolo[4',5':5,6]benzofuro[3,2-c][1]benzopyran-3-ol, 6a,12a-dihydro-, (6ar-cis)-

    41. 6h-[1,3]dioxolo[4',5':5,6]benzofuro[3,2-c][1]benzopyran-3-ol, 6a.alpha.,12a.alpha.-dihydro-, (-)-

    2.4 Create Date
    2005-06-24
    3 Chemical and Physical Properties
    Molecular Weight 284.26 g/mol
    Molecular Formula C16H12O5
    XLogP32.5
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count0
    Exact Mass284.06847348 g/mol
    Monoisotopic Mass284.06847348 g/mol
    Topological Polar Surface Area57.2 Ų
    Heavy Atom Count21
    Formal Charge0
    Complexity416
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Pharmacology and Biochemistry
    4.1 Metabolism/Metabolites

    Maackiain has known human metabolites that include (2S,3S,4S,5R)-3,4,5-trihydroxy-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-2-carboxylic acid.

    S73 | METXBIODB | Metabolite Reaction Database from BioTransformer | DOI:10.5281/zenodo.4056560