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    Sennoside A And B

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    2D Structure
    Also known as: Sennoside g, Pursennid (tn), Sennosides (usp), 66575-30-2, Senna-lax, Sennoside a&b
    Molecular Formula
    C42H38O20
    Molecular Weight
    862.7  g/mol
    InChI Key
    IPQVTOJGNYVQEO-JLDSCGAUSA-N
    Medications derived from SENNA EXTRACT that are used to treat CONSTIPATION.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    9-[2-carboxy-4-hydroxy-10-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-4-hydroxy-10-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracene-2-carboxylic acid
    2.1.2 InChI
    InChI=1S/C42H38O20/c43-11-23-31(47)35(51)37(53)41(61-23)59-21-5-1-3-15-25(17-7-13(39(55)56)9-19(45)27(17)33(49)29(15)21)26-16-4-2-6-22(60-42-38(54)36(52)32(48)24(12-44)62-42)30(16)34(50)28-18(26)8-14(40(57)58)10-20(28)46/h1-10,23-26,31-32,35-38,41-48,51-54H,11-12H2,(H,55,56)(H,57,58)/t23-,24-,25?,26?,31-,32-,35+,36+,37-,38-,41-,42-/m1/s1
    2.1.3 InChI Key
    IPQVTOJGNYVQEO-JLDSCGAUSA-N
    2.1.4 Canonical SMILES
    C1=CC2=C(C(=C1)OC3C(C(C(C(O3)CO)O)O)O)C(=O)C4=C(C2C5C6=C(C(=CC=C6)OC7C(C(C(C(O7)CO)O)O)O)C(=O)C8=C5C=C(C=C8O)C(=O)O)C=C(C=C4O)C(=O)O
    2.1.5 Isomeric SMILES
    C1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C4=C(C2C5C6=C(C(=CC=C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C(=O)C8=C5C=C(C=C8O)C(=O)O)C=C(C=C4O)C(=O)O
    2.2 Synonyms
    2.2.1 MeSH Synonyms

    1. Pursennid

    2. Senna Glycoside

    3. Sennoside A And B

    4. Sennoside A And B, Calcium Salt

    5. Sennoside A Calcium

    6. Sennoside A Calcium And Sennoside B Calcium

    7. Sennoside A+b Calcium

    8. Sennoside A, Calcium Salt

    9. Sennoside A, Calcium Salt (1:1)

    10. Sennoside B Calcium

    11. Sennoside B, Calcium Salt

    12. Sennosides

    13. Sennosides A And B

    14. Sennosides A And B Acids

    15. Senokot

    2.2.2 Depositor-Supplied Synonyms

    1. Sennoside G

    2. Pursennid (tn)

    3. Sennosides (usp)

    4. 66575-30-2

    5. Senna-lax

    6. Sennoside A&b

    7. 9-[2-carboxy-4-hydroxy-10-oxo-5-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9h-anthracen-9-yl]-4-hydroxy-10-oxo-5-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9h-anthracene-2-carboxylic Acid

    8. 517-43-1

    9. Sennoside (jan)

    10. Sennoside A1

    11. Sennoside A1 , Hplc Grade

    12. Schembl11140501

    13. Chebi:34974

    14. (9,9'-bianthracene)-2,2'-dicarboxylic Acid, 5,5'-bis(beta-d-glucopyranosyloxy)-9,9',10,10'-tetrahydro-4,4'-dihydroxy-10,10'-dioxo-, (r*,r*)-

    15. Mfcd32068370

    16. D02171

    17. 135s582

    18. Q27116343

    19. [9,9'-bianthracene]-2,2'-dicarboxylic Acid, 5,5'-bis(.beta.-d-glucopyranosyloxy)-9,9',10,10'-tetrahydro-4,4'-dihydroxy-10,10'-dioxo-, (9r,9's)-

    20. 5,5'-bis(beta-d-glucopyranosyloxy)-4,4'-dihydroxy-10,10'-dioxo-9,9',10,10'-tetrahydro-9,9'-bianthracene-2,2'-dicarboxylic Acid

    21. 5,5'-bis(beta-d-glucopyranosyloxy)-9,9',10,10'-tetrahydro-4,4'-dihydroxy-10,10'-dioxo-9,9'-bianthracene-2,2'-dicarboxylic Acid

    22. 9-[2-carboxy-4-hydroxy-10-oxo-5-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-9h-anthracen-9-yl]-4-hydroxy-10-oxo-5-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-9h-anthracene-2-carboxylic Acid

    2.3 Create Date
    2005-06-24
    3 Chemical and Physical Properties
    Molecular Weight 862.7 g/mol
    Molecular Formula C42H38O20
    XLogP31.2
    Hydrogen Bond Donor Count12
    Hydrogen Bond Acceptor Count20
    Rotatable Bond Count9
    Exact Mass862.19564360 g/mol
    Monoisotopic Mass862.19564360 g/mol
    Topological Polar Surface Area348 Ų
    Heavy Atom Count62
    Formal Charge0
    Complexity1550
    Isotope Atom Count0
    Defined Atom Stereocenter Count10
    Undefined Atom Stereocenter Count2
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Pharmacology and Biochemistry
    4.1 MeSH Pharmacological Classification

    Laxatives

    Agents that produce a soft formed stool, and relax and loosen the bowels, typically used over a protracted period, to relieve CONSTIPATION. (See all compounds classified as Laxatives.)