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    Cascara

    ACTIVE PHARMA INGREDIENTS

    PharmaCompass
    Xls

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    2D Structure
    Also known as: Casanthranol, Casanthranol [usan:usp], Casakol, 3sj3u7j6v2, Hms3264c12, Pharmakon1600-01506179
    Molecular Formula
    C21H22O10
    Molecular Weight
    434.4  g/mol
    InChI Key
    CPUHNROBVJNNPW-VVBPCJSVSA-N
    Purgative anthraquinone found in several plants, especially RHAMNUS PURSHIANA. It was formerly used as a laxative, but is now used mainly as a tool in toxicity studies.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (10R)-1,8-dihydroxy-3-(hydroxymethyl)-10-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10H-anthracen-9-one
    2.1.2 InChI
    InChI=1S/C21H22O10/c22-6-8-4-10-15(12(25)5-8)17(27)14-9(2-1-3-11(14)24)20(10)31-21-19(29)18(28)16(26)13(7-23)30-21/h1-5,13,16,18-26,28-29H,6-7H2/t13-,16+,18-,19-,20-,21+/m1/s1
    2.1.3 InChI Key
    CPUHNROBVJNNPW-VVBPCJSVSA-N
    2.1.4 Canonical SMILES
    C1=CC2=C(C(=C1)O)C(=O)C3=C(C2OC4C(C(C(C(O4)CO)O)O)O)C=C(C=C3O)CO
    2.1.5 Isomeric SMILES
    C1=CC2=C(C(=C1)O)C(=O)C3=C([C@@H]2O[C@H]4[C@@H]([C@@H]([C@H]([C@H](O4)CO)O)O)O)C=C(C=C3O)CO
    2.2 Synonyms
    2.2.1 MeSH Synonyms

    1. Archin

    2. Casanthranol

    3. Emodin

    4. Emodin, Frangula

    5. Emodin, Rheum

    6. Frangula Emodin

    7. Frangulic Acid

    8. Peristim

    9. Rheum Emodin

    2.2.2 Depositor-Supplied Synonyms

    1. Casanthranol

    2. Casanthranol [usan:usp]

    3. Casakol

    4. 3sj3u7j6v2

    5. Hms3264c12

    6. Pharmakon1600-01506179

    7. Nsc760410

    8. Zinc66322924

    9. Ccg-213629

    10. Nsc 760410

    11. Nsc-760410

    12. Ab01563152_01

    2.3 Create Date
    2011-05-19
    3 Chemical and Physical Properties
    Molecular Weight 434.4 g/mol
    Molecular Formula C21H22O10
    XLogP3-0.4
    Hydrogen Bond Donor Count7
    Hydrogen Bond Acceptor Count10
    Rotatable Bond Count4
    Exact Mass434.12129689 g/mol
    Monoisotopic Mass434.12129689 g/mol
    Topological Polar Surface Area177 Ų
    Heavy Atom Count31
    Formal Charge0
    Complexity646
    Isotope Atom Count0
    Defined Atom Stereocenter Count6
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Pharmacology and Biochemistry
    4.1 MeSH Pharmacological Classification

    Cathartics

    Agents that are used to stimulate evacuation of the bowels. (See all compounds classified as Cathartics.)

    Protein Kinase Inhibitors

    Agents that inhibit PROTEIN KINASES. (See all compounds classified as Protein Kinase Inhibitors.)