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    Casticin

    FINISHED DOSAGE FORMULATIONS

    REF. STANDARDS & IMPURITIES

    PharmaCompass
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    2D Structure
    Also known as: Vitexicarpin, 479-91-4, Quercetagetin 3,6,7,4'-tetramethyl ether, 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6,7-trimethoxychromen-4-one, 3',5-dihydroxy-3,4',6,7-tetramethoxyflavone, 3,6,7,4'-tetra-o-methyl-5,3'-dihydroxyflavone
    Molecular Formula
    C19H18O8
    Molecular Weight
    374.3  g/mol
    InChI Key
    PJQLSMYMOKWUJG-UHFFFAOYSA-N
    FDA UNII
    753GT729OU
    casticin is a natural product found in Psiadia viscosa, Psiadia dentata, and other organisms with data available.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6,7-trimethoxychromen-4-one
    2.1.2 InChI
    InChI=1S/C19H18O8/c1-23-11-6-5-9(7-10(11)20)17-19(26-4)16(22)14-12(27-17)8-13(24-2)18(25-3)15(14)21/h5-8,20-21H,1-4H3
    2.1.3 InChI Key
    PJQLSMYMOKWUJG-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)O)OC)O
    2.2 Other Identifiers
    2.2.1 UNII
    753GT729OU
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 3',5-dihydroxy-3,4',6,7-tetramethoxyflavone

    2. Vitexicarpin

    3. Vx-5 Cpd

    2.3.2 Depositor-Supplied Synonyms

    1. Vitexicarpin

    2. 479-91-4

    3. Quercetagetin 3,6,7,4'-tetramethyl Ether

    4. 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6,7-trimethoxychromen-4-one

    5. 3',5-dihydroxy-3,4',6,7-tetramethoxyflavone

    6. 3,6,7,4'-tetra-o-methyl-5,3'-dihydroxyflavone

    7. Chebi:69355

    8. 753gt729ou

    9. 4h-1-benzopyran-4-one, 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6,7-trimethoxy-

    10. 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6,7-trimethoxy-4h-1-benzopyran-4-one

    11. 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6,7-trimethoxy-4h-chromen-4-one

    12. Casticin(vitexicarpin)

    13. Unii-753gt729ou

    14. Casticin [usp-rs]

    15. Casticin, Analytical Standard

    16. Schembl382354

    17. Chembl452767

    18. Dtxsid80197326

    19. 3,6,7,4'-tetramethylquercetagetin

    20. Hy-n0516

    21. Zinc6018556

    22. Lmpk12113010

    23. Mfcd00210481

    24. S9288

    25. 5-hydroxy-2-(3-hydroxy-4-methoxy-phenyl)-3,6,7-trimethoxy-chromen-4-one

    26. Akos015896773

    27. Ac-6085

    28. Ccg-268348

    29. Ncgc00482751-01

    30. Ls-14708

    31. Agnus Castus Fruit Standardised Dry Extract

    32. Db-050211

    33. Cs-0009055

    34. Ft-0688327

    35. N1318

    36. 5,12-dihydroxy-2,6,7,13-tetramethoxyflavone

    37. 5,3'-dihydroxy-3,6,7,4'-tetramethoxyflavone

    38. 479v914

    39. Casticin, Primary Pharmaceutical Reference Standard

    40. Q-100515

    41. Q15228129

    42. Casticin, United States Pharmacopeia (usp) Reference Standard

    43. 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6,7-trimethoxy-4h-benzopyran-4-one, 9ci

    44. Agnus Castus Fruit Dry Extract, European Pharmacopoeia (ep) Reference Standard

    45. Agnus Castus Fruit Standardised Dry Extract, European Pharmacopoeia (ep) Reference Standard

    2.4 Create Date
    2005-08-08
    3 Chemical and Physical Properties
    Molecular Weight 374.3 g/mol
    Molecular Formula C19H18O8
    XLogP33.1
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count8
    Rotatable Bond Count5
    Exact Mass374.10016753 g/mol
    Monoisotopic Mass374.10016753 g/mol
    Topological Polar Surface Area104 Ų
    Heavy Atom Count27
    Formal Charge0
    Complexity576
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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