MolPort-001-740-346

Synopsis, Chemistry

ANALYTICAL SOLUTION(s)

3 Other Ref. Standards

3 Other Ref. Standards

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Also known as: 480-10-4, Astragaline, Kaempferol 3-o-glucoside, Kaempferol-3-glucoside, Kaempferol 3-glucoside, Kaempferol-3-o-glucoside

Molecular Formula

C₂₁H₂₀O₁₁

Molecular Weight

448.4 g/mol

InChI Key

JPUKWEQWGBDDQB-QSOFNFLRSA-N

FDA UNII

APM8UQ3Z9O

astragalin is a natural product found in Salix atrocinerea, Xylopia aromatica, and other organisms with data available.

1 2D Structure

MolPort-001-740-346

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

2.1.2 InChI

InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1

2.1.3 InChI Key

JPUKWEQWGBDDQB-QSOFNFLRSA-N

2.1.4 Canonical SMILES

C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O

2.1.5 Isomeric SMILES

C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O

2.2 Other Identifiers

2.2.1 UNII

APM8UQ3Z9O

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Kaempferol 3-o-beta-d-glucopyranoside

2.3.2 Depositor-Supplied Synonyms

1. 480-10-4

2. Astragaline

3. Kaempferol 3-o-glucoside

4. Kaempferol-3-glucoside

5. Kaempferol 3-glucoside

6. Kaempferol-3-o-glucoside

7. 3-glucosylkaempferol

8. Asragalin

9. Kaempferol-3-beta-monoglucoside

10. Kaempferol-3-beta-glucopyranoside

11. 3,4',5,7-tetrahydroxyflavone-3-glucoside

12. Kaempferol 3-o-beta-d-glucopyranoside

13. 4h-1-benzopyran-4-one, 3-(beta-d-glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-

14. Apm8uq3z9o

15. Kaempferol 3-o-beta-d-glucoside

16. Chembl233930

17. Chebi:30200

18. Mfcd00075932

19. 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-(((2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2h-pyran-2-yl)oxy)-4h-chromen-4-one

20. Kaempferol 3-o-.beta.-d-glucopyranoside

21. Kaempferol-3-d-glucoside

22. 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

23. 3-(beta-d-glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4h-chromen-4-one

24. 5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4h-chromen-3-yl Beta-d-glucopyranoside

25. 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one

26. Unii-apm8uq3z9o

27. Kaempferol 3-beta-d-glucopyranoside, >=97.0% (hplc)

28. Astraglin

29. Kaempferol 3-beta-d-glucopyranoside

30. Kaempferol 3-d-glucoside

31. 3-o-b-d-glucopyranoside

32. Schembl23897

33. K5

34. Mls002473092

35. Megxp0_000168

36. Acon1_001224

37. Cid_5282102

38. Kaempferol 3-b-d-glucopyranoside

39. Bdbm226182

40. Dtxsid801017739

41. Hms2227a14

42. Hy-n0015

43. Kaempferol-3-o-beta-glucopyranoside

44. Zinc4102435

45. Bdbm50241243

46. S9289

47. Zb1884

48. Kaempferol 3-o-glucopyranoside

49. Akos015896779

50. Ccg-269212

51. Cs-3720

52. Kaempferol 3-o-beta-d-glucoside (6)

53. Kaempferol 3-.beta.-d-glucoside

54. Kaempferol 3-o-.beta.-glucoside

55. Kaempferol-3-o-.beta.-d-glucopyranoside

56. Ncgc00163580-01

57. Ncgc00163580-02

58. Ac-35088

59. Smr001397194

60. Kaempferol 3-o-.beta.-d-glucoside

61. Kaempferol 3-glucoside, Analytical Standard

62. 3,4'',5,7-tetrahydroxyflavone-3-glucoside

63. N1897

64. 3-((2s,3r,4s,5s,6r)-

65. Kaempferol 3-.beta.-d-glucopyranoside

66. 3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-

67. 480a104

68. A827420

69. Sr-05000002271

70. Q-100517

71. Q4811191

72. Sr-05000002271-2

73. 3-o-b-d-glucopyranosyloxy-4',5,7-trihydroxyflavone

74. Brd-k44487476-001-01-5

75. (2s,3s)-dihyrokaempferol 3-o-.beta.-d-glucoside

76. 4',5,7-trihydroxyflavone 3-.beta.-d-glucopyranoside

77. Kaempferol 3-o-glucoside (constituent Of Ginkgo) [dsc]

78. Kaempferol 3-glucoside, Primary Pharmaceutical Reference Standard

79. 5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4h-chromen-3-yl .beta.-d-glucopyranoside

80. 4h-1-benzopyran-4-one, 3-(.beta.-d-glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-

81. 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4h-chromen-4-one

2.4 Create Date

2004-09-16

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₂₀O₁₁
Molecular Weight	448.4 g/mol
XLogP3	0.7
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	4
Exact Mass	448.10056145 g/mol
Monoisotopic Mass	448.10056145 g/mol
Topological Polar Surface Area	186 Å²
Heavy Atom Count	32
Formal Charge	0
Complexity	719
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