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Proscillaridin

Proscillaridin

Synopsis, Chemistry

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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

Proscillaridin

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 Formula	C₃₀H₄₂O₈
Molecular Weight	530.6 g/mol
XLogP3	1.9
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	3
Exact Mass	530.28796829 g/mol
Monoisotopic Mass	530.28796829 g/mol
Topological Polar Surface Area	126 Å²
Heavy Atom Count	38
Formal Charge	0
Complexity	1070
Isotope Atom Count	0
Defined Atom Stereocenter Count	7
Undefined Atom Stereocenter Count	5
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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.)