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    Proscillaridin

    PharmaCompass
    Xls

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    2D Structure
    Also known as: Proscillaridin-a, Caradrin, Caradrine, Nsc7521, Cardiovite, Proscillan
    Molecular Formula
    C30H42O8
    Molecular Weight
    530.6  g/mol
    InChI Key
    MYEJFUXQJGHEQK-OWBILYANSA-N
    A cardiotonic glycoside isolated from Scilla maritima var. alba (Squill).
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    5-[(3S,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one
    2.1.2 InChI
    InChI=1S/C30H42O8/c1-16-24(32)25(33)26(34)27(37-16)38-19-8-11-28(2)18(14-19)5-6-22-21(28)9-12-29(3)20(10-13-30(22,29)35)17-4-7-23(31)36-15-17/h4,7,14-16,19-22,24-27,32-35H,5-6,8-13H2,1-3H3/t16?,19-,20+,21-,22+,24?,25?,26?,27?,28-,29+,30-/m0/s1
    2.1.3 InChI Key
    MYEJFUXQJGHEQK-OWBILYANSA-N
    2.1.4 Canonical SMILES
    CC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3=C2)O)C6=COC(=O)C=C6)C)C)O)O)O
    2.1.5 Isomeric SMILES
    CC1C(C(C(C(O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CCC3=C2)O)C6=COC(=O)C=C6)C)C)O)O)O
    2.2 Synonyms
    2.2.1 MeSH Synonyms

    1. Caradrin

    2. Desglucotransvaaline

    3. Digitalysat

    4. Proscillaridin

    5. Proscillaridine

    6. Rhamnoside, Scillarenin

    7. Sandoscill

    8. Scillarenin Rhamnoside

    9. Scillase

    10. Talusin

    2.2.2 Depositor-Supplied Synonyms

    1. Proscillaridin-a

    2. Caradrin

    3. Caradrine

    4. Nsc7521

    5. Cardiovite

    6. Proscillan

    7. Proscillaridine

    8. Proslladin

    9. Sandoscill

    10. Scillacrist

    11. Cardion

    12. Carmazon

    13. Coratol

    14. Procardin

    15. Procilan

    16. Prostosin

    17. Proszin

    18. Protasin

    19. Solestril

    20. Stellarid

    21. Talusin

    22. Tradenal

    23. Urgilan

    24. Wirnesin

    25. Simeon

    26. Herzo Proscillan

    27. Purosin-tc

    28. 466-06-8

    29. Transvaalin, Degluco-

    30. 5-[(3s,8r,9s,10r,13r,14s,17r)-14-hydroxy-10,13-dimethyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one

    31. Psc-801

    32. Desglucotransvaaline

    33. A-32686

    34. Scillarenin 3.beta.-rhamnoside

    35. Scillarenin, 3.alpha.-l-rhamnopyranoside

    36. Rhamnopyranoside, .alpha.-l-

    37. Schembl1649544

    38. Chembl1977418

    39. Hbl0000188

    40. Nci60_041645

    41. P8334

    42. 14-hydroxy-3.beta.-(rhamnosyloxy)bufa-4,22-trienolide

    43. Desgluco-transvaalin3.beta.,20,22-trienolide 3-rhamnoside

    44. (3beta)-3-[(6-deoxyhexopyranosyl)oxy]-14-hydroxybufa-4,20,22-trienolide

    45. [(6-deoxy-.alpha.-l-mannopyranosyl)oxy]-14-hydroxybufa-4,22-trienolide

    46. 3.beta.-rhamnosido-14.beta.-hydroxy-.delta.(sup 4,22)-bufatrienolide

    47. Wln: L E5 B666 Mutj A1 E1 Iq F- Et6ovj& O- Bt6otj Cq Dq Eq F1

    48. Bufa-4,22-trienolide, 3-[(6-deoxy-.alpha.-l-mannopyranosyl)oxy]-14-hydroxy-, (3.beta.)-

    49. Bufa-4,22-trienolide, 3.beta.-[(16-deoxy-.alpha.-l-mannosyl)oxy]-14-hydroxy-

    50. Bufa-4,22-trienolide, 3.beta.-[(6-deoxy-.alpha.-l-mannopyranosyl)oxy]-14-hydroxy-

    51. 5-[(3s,8r,9s,10r,13r,14s,17r)-14-hydroxy-10,13-dimethyl-3-(3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl)oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one

    2.3 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 530.6 g/mol
    Molecular Formula C30H42O8
    XLogP31.9
    Hydrogen Bond Donor Count4
    Hydrogen Bond Acceptor Count8
    Rotatable Bond Count3
    Exact Mass530.28796829 g/mol
    Monoisotopic Mass530.28796829 g/mol
    Topological Polar Surface Area126 Ų
    Heavy Atom Count38
    Formal Charge0
    Complexity1070
    Isotope Atom Count0
    Defined Atom Stereocenter Count7
    Undefined Atom Stereocenter Count5
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Pharmacology and Biochemistry
    4.1 MeSH Pharmacological Classification

    Enzyme Inhibitors

    Compounds or agents that combine with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction. (See all compounds classified as Enzyme Inhibitors.)

    Cardiotonic Agents

    Agents that have a strengthening effect on the heart or that can increase cardiac output. They may be CARDIAC GLYCOSIDES; SYMPATHOMIMETICS; or other drugs. They are used after MYOCARDIAL INFARCT; CARDIAC SURGICAL PROCEDURES; in SHOCK; or in congestive heart failure (HEART FAILURE). (See all compounds classified as Cardiotonic Agents.)