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Also known as: 3681-99-0, Kakonein, Daidzein-8-c-glucoside, 7-hydroxy-3-(4-hydroxyphenyl)-8-((2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2h-pyran-2-yl)-4h-chromen-4-one, Puerarin 80 mm, Chebi:8633

Molecular Formula

C₂₁H₂₀O₉

Molecular Weight

416.4 g/mol

InChI Key

HKEAFJYKMMKDOR-VPRICQMDSA-N

FDA UNII

Z9W8997416

puerarin is a natural product found in Neustanthus phaseoloides, Clematis hexapetala, and other organisms with data available.

1 2D Structure

Puerarin

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

7-hydroxy-3-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one

2.1.2 InChI

InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2/t14-,17-,18+,19-,21+/m1/s1

2.1.3 InChI Key

HKEAFJYKMMKDOR-VPRICQMDSA-N

2.1.4 Canonical SMILES

C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3C4C(C(C(C(O4)CO)O)O)O)O)O

2.1.5 Isomeric SMILES

C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O

2.2 Other Identifiers

2.2.1 UNII

Z9W8997416

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 7,4'-dihydroxyisoflavone-8beta-glucopyranoside

2. Kakonein

2.3.2 Depositor-Supplied Synonyms

1. 3681-99-0

2. Kakonein

3. Daidzein-8-c-glucoside

4. 7-hydroxy-3-(4-hydroxyphenyl)-8-((2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2h-pyran-2-yl)-4h-chromen-4-one

5. Puerarin 80 Mm

6. Chebi:8633

7. Npi 031g

8. Daidzein 8-c-glucoside

9. Nsc-380711

10. 7-hydroxy-3-(4-hydroxyphenyl)-8-[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one

11. Z9w8997416

12. Puerarin, Analytical Standard

13. Mfcd00063399

14. Ac1nqz4n

15. 8-c-glucoside

16. 8-glucosyldaidzein

17. Unii-z9w8997416

18. Kudzu Root Extract

19. Nsc 380711

20. 7,4'-dihydroxy-8-c-glucosylisoflavone

21. Brn 0064198

22. 8-glucopyranosyldaidzein

23. Puerarin [inci]

24. Puerarin [who-dd]

25. Surecn8581666

26. 4-19-00-03200 (beilstein Handbook Reference)

27. Mls002473178

28. Bidd:er0101

29. Chembl486386

30. Schembl8581666

31. Hkeafjykmmkdor-vpricqmdsa-

32. Dtxsid30958020

33. Hms2198m10

34. Puerarin, >=98.0% (hplc)

35. Hy-n0145

36. Zinc4098745

37. Bdbm50129558

38. 8-beta-d-glucopyranosyl-7-hydroxy-3-(4-hydroxyphenyl)-4h-1-benzopyran-4-one

39. Akos007930376

40. Akos015965556

41. Cs-6158

42. Db12290

43. Ks-5191

44. 4h-1-benzopyran-4-one, 8-beta-d-glucopyranosyl-7-hydroxy-3-(4-hydroxyphenyl)-

45. 7-hydroxy-3-(4-hydroxyphenyl)-8-[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]chromen-4-one

46. Ac-20294

47. Smr001397270

48. N1114

49. 4',7-dihydroxy-8-c-glucosylisoflavone

50. Q63408673

51. (1s)-1,5-anhydro-1-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxo-4h-chromen-8-yl]-d-glucitol

52. 4h-1-benzopyran-4-one, 8-.beta.-d-glucopyranosyl-7-hydroxy-3-(4-hydroxyphenyl)-

53. 8-(-bet.-d-glucopyranosyl-7-hydroxy-3- (4-hydroxyphenyl)-4h-1-benzopyran-4-one

54. 8-(beta-d-glucopyranosyl-7-hydroxy-3- (4-hydroxyphenyl)-4h-1-benzopyran-4-one

55. (1s)-1,5-anhydro-1-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxo-4h-1-benzopyran-8-yl]-d-glucitol

56. 7-hydroxy-3-(4-hydroxyphenyl)-8-[(3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one

2.4 Create Date

2005-06-24

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₂₀O₉
Molecular Weight	416.4 g/mol
XLogP3	0
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	3
Exact Mass	416.11073221 g/mol
Monoisotopic Mass	416.11073221 g/mol
Topological Polar Surface Area	157 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	659
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