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2 Drugs in Development

2 Drugs in Development

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Also known as: 14937-32-7, 1,2,3,4,6-penta-o-galloyl-beta-d-glucopyranose, Pentagalloyl glucose, 1,2,3,4,6-penta-o-galloyl-beta-d-glucose, 1,2,3,4,6-pentagalloylglucose, Beta-penta-o-galloyl-glucose

Molecular Formula

C₄₁H₃₂O₂₆

Molecular Weight

940.7 g/mol

InChI Key

QJYNZEYHSMRWBK-NIKIMHBISA-N

FDA UNII

3UI3K8W93I

Pentagalloylglucose is a natural product found in Quercus aliena, Cercidiphyllum japonicum, and other organisms with data available.

1 2D Structure

Pentagalloyl Glucose

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate

2.1.2 InChI

InChI=1S/C41H32O26/c42-17-1-12(2-18(43)28(17)52)36(57)62-11-27-33(64-37(58)13-3-19(44)29(53)20(45)4-13)34(65-38(59)14-5-21(46)30(54)22(47)6-14)35(66-39(60)15-7-23(48)31(55)24(49)8-15)41(63-27)67-40(61)16-9-25(50)32(56)26(51)10-16/h1-10,27,33-35,41-56H,11H2/t27-,33-,34+,35-,41+/m1/s1

2.1.3 InChI Key

QJYNZEYHSMRWBK-NIKIMHBISA-N

2.1.4 Canonical SMILES

C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O

2.1.5 Isomeric SMILES

C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O

2.2 Other Identifiers

2.2.1 UNII

3UI3K8W93I

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 1,2,3,4,6-penta-o-galloyl Beta-glucopyranose

2. 1,2,3,4,6-penta-o-galloyl-beta-d-glucose

3. 1,2,3,4,6-penta-o-galloyl-beta-glucose

4. 1,2,3,4,6-penta-o-galloylglucose

5. 1,2,3,4,6-pentagalloyl Glucose

6. 1,2,3,4,6-pentagalloyl-d-glucose

7. 1,2,3,4,6-pentagalloylglucose

8. 1,2,3,4,6-pgg

9. Beta-d-glucopyranose Pentakis(3,4,5-trihydroxybenzoate)

10. Beta-d-glucopyranose, 1,2,3,4,6-pentakis(3,4,5-trihydroxybenzoate)

11. Beta-d-pentagalloylglucose

12. Beta-penta-o-galloyl-glucose

13. Beta-penta-o-galloyl-glucose, (d)-isomer

14. D-glucopyranose, Pentakis(3,4,5-trihydroxybenzoate)

15. Gallotannin 15

16. Penta-1,2,3,4,6-o-galloyl-beta-d-glucose

17. Penta-o-galloyl-alpha-d-glucopyranose

18. Penta-o-galloyl-alpha-d-glucose

19. Penta-o-galloyl-beta-d-glucoside

20. Penta-o-galloyl-d-glucose

2.3.2 Depositor-Supplied Synonyms

1. 14937-32-7

2. 1,2,3,4,6-penta-o-galloyl-beta-d-glucopyranose

3. Pentagalloyl Glucose

4. 1,2,3,4,6-penta-o-galloyl-beta-d-glucose

5. 1,2,3,4,6-pentagalloylglucose

6. Beta-penta-o-galloyl-glucose

7. 1,2,3,4,6-pgg

8. Gallotannin 15

9. 1,2,3,4,6-pentakis-o-galloyl-beta-d-glucose

10. Beta-d-pentagalloylglucose

11. 1,2,3,4,6-pentagalloyl Glucose

12. Pentagalloyl-beta-d-glucose

13. Unii-3ui3k8w93i

14. 1,2,3,4,6-penta-o-galloylglucose

15. Beta-d-glucopyranose Pentakis(3,4,5-trihydroxybenzoate)

16. 3ui3k8w93i

17. Chebi:18082

18. 1,2,3,4,6-penta-o-galloyl Beta-glucopyranose

19. Beta-1,2,3,4,6-pentagalloylglucose

20. Chembl382408

21. C04576

22. 1,2,3,4,6-pentakis-o-(3,4,5-trihydroxybenzoyl)-beta-d-glucopyranose

23. J277.746k

24. 1,2,3,4,6-penta-o-galloyl-d-glucopyranose

25. 5gg

26. Pgg

27. (2s,3r,4s,5r,6r)-6-(((3,4,5-trihydroxybenzoyl)oxy)methyl)tetrahydro-2h-pyran-2,3,4,5-tetrayl Tetrakis(3,4,5-trihydroxybenzoate)

28. Penta-o-galloyl-beta-d-glucose Hydrate

29. Penta-o-galloyl-beta-d-glucoside

30. Db03208

31. [(2r,3r,4s,5r,6s)-3,4,5,6-tetrakis[(3,4,5-trihydroxybenzoyl)oxy]tetrahydropyran-2-yl]methyl 3,4,5-trihydroxybenzoate

32. 1,2,3,4,6-penta-o-galloyl-beta-glucose

33. Penta-o-galloyl-b-d-glucose

34. Schembl640108

35. Megxp0_001051

36. Acon1_000145

37. Qjynzeyhsmrwbk-nikimhbisa-n

38. Dtxsid901029765

39. Glxc-15029

40. Hy-n0527

41. Bdbm50241052

42. S9399

43. Akos015896803

44. Ccg-270584

45. Cs-5018

46. Ncgc00180839-01

47. Ncgc00180839-02

48. 1,2,3,4,6-pentagalloyl Beta-d-glucose

49. 1,2,3,4,6-pentagalloyl-beta-d-glucose

50. Ac-34850

51. Bs-15460

52. Penta-o-galloyl-beta-d-glucopyranose

53. 1,2,3,4,6-penta-o-galloyl-beta-d-glucoside

54. Penta-o-galloyl-.beta.-d-glucopyranose

55. .beta.-1,2,3,4,6-pentagalloylglucose

56. 1,2,3,4,6-pentagalloyl-beta-d-glucopyranoside

57. 1,2,3,4,6-penta-o-galloyl-beta-d-glucopyranoside

58. Q4545645

59. 1,2,3,4,6-penta-o-galloyl- Beta -d-glucopyranose

60. 1,2,3,4,6-penta-o-galloyl-.beta.-glucose

61. 1,2,3,4,6-penta-o-galloyl-b-d-glucopyranose >90%

62. 1,2,3,4,6-penta-o-galloyl-?-d-glucopyranose >90%

63. 1,2,3,4,6-pentagalloyl-.beta.-d-glucopyranose

64. 1,2,3,4,6-penta-o-galloyl-.beta.-d-glucopyranose

65. 1,2,3,4,6-pentagalloyl-.beta.-d-glucopyranoside

66. 1,2,3,4,6-pentagalloyl Glucose (constituent Of Banaba Leaf)

67. 1,2,3,4,6-pentagalloyl Glucose (constituent Of Banaba Leaf) [dsc]

68. .beta.-d-glucopyranose, 1,2,3,4,6-pentakis(3,4,5-trihydroxybenzoate)

69. 1,2,3,4,6-pentakis-o-(3,4,5-trihydroxybenzoyl)-.beta.-d-glucopyranose

2.4 Create Date

2005-06-24

3 Chemical and Physical Properties

Molecular Formula	C₄₁H₃₂O₂₆
Molecular Weight	940.7 g/mol
XLogP3	3.6
Hydrogen Bond Donor Count	15
Hydrogen Bond Acceptor Count	26
Rotatable Bond Count	16
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	444
Heavy Atom Count	67
Formal Charge	0
Complexity	1680
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1