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Chemistry

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Also known as: 480-19-3, 3-methylquercetin, Isorhamnetol, Quercetin 3'-methyl ether, 3'-methoxyquercetin, 3'-o-methylquercetin

Molecular Formula

C₁₆H₁₂O₇

Molecular Weight

316.26 g/mol

InChI Key

IZQSVPBOUDKVDZ-UHFFFAOYSA-N

FDA UNII

07X3IB4R4Z

Isorhamnetin is a metabolite found in or produced by Saccharomyces cerevisiae.

1 2D Structure

Isorhamnetin

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one

2.1.2 InChI

InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3

2.1.3 InChI Key

IZQSVPBOUDKVDZ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O

2.2 Other Identifiers

2.2.1 UNII

07X3IB4R4Z

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 3,4',5,7-tetrahydroxy-3'-methoxy-flavone

2. 3,4',5,7-tetrahydroxy-3'-methoxyflavone

3. 3-methyl-quercetin

4. 3-methylquercetin

5. 3-o-methylquercetin

6. Iso-rhamnetin

7. Isorhamnetine

2.3.2 Depositor-Supplied Synonyms

1. 480-19-3

2. 3-methylquercetin

3. Isorhamnetol

4. Quercetin 3'-methyl Ether

5. 3'-methoxyquercetin

6. 3'-o-methylquercetin

7. 3'-methoxy-3,4',5,7-tetrahydroxyflavone

8. 3'-methylquercetin

9. 3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4h-chromen-4-one

10. C.i. 75680

11. 3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one

12. 3,4',5,7-tetrahydroxy-3'-methoxyflavone

13. 3-methylquercetine

14. Flavone, 3'-methoxy-3,4',5,7-tetrahydroxy-

15. 4h-1-benzopyran-4-one, 3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-

16. Flavone, 3,4',5,7-tetrahydroxy-3'-methoxy-

17. 3,5,7,4'-tetrahydroxy-3'-methoxyflavone

18. 07x3ib4r4z

19. Chebi:6052

20. Chembl379064

21. 3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-benzopyrone

22. 4h-1-benzopyran-4-one, 2-(3-methoxy-4-hydroxyphenyl)-3,5,7-trihydroxy-

23. Mfcd00017310

24. Isorhamnetine

25. 3,5,7-trihydroxy-2-(4-hydroxy-3-metoxyphenyl)benzopyran-4-one

26. Ccris 3791

27. 3'-o-methyl Quercetin

28. Sr-05000002256

29. Einecs 207-545-5

30. Brn 0044723

31. Unii-07x3ib4r4z

32. Isorhanetin,(s)

33. Irh

34. 3,4',5,7-tetrahydroxy-3'-methoxy-flavone

35. 3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4h-1-benzopyran-4-one

36. Quercetin-3'-methyl Ether

37. Isorhamnetin [inci]

38. Oprea1_145406

39. Schembl19235

40. Isorhamnetin [usp-rs]

41. Megxp0_001863

42. Methylquercetin, 3'-o-

43. Acon1_000275

44. Bdbm23409

45. Isorhamnetin, Analytical Standard

46. Dtxsid10197379

47. Zinc517261

48. 3,5,7-trihydroxy-2-(4-hydroxy-3-methoxy-phenyl)chromen-4-one

49. Bcp11534

50. Ex-a6804

51. Hy-n0776

52. Isorhamnetin, >=95.0% (hplc)

53. Lmpk12110002

54. S9111

55. Akos015905141

56. Ccg-208422

57. Ccg-208453

58. Cs-5945

59. Ncgc00163572-01

60. Ncgc00163572-02

61. Ncgc00163572-03

62. Ncgc00180719-01

63. Ac-20263

64. As-71136

65. Db-051498

66. Ft-0603409

67. I1068

68. N1358

69. 3'-methoxy-4',5,7-trihydroxyflavonol

70. 3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)

71. 480i193

72. Isorhamnetin (constituent Of Ginkgo) [dsc]

73. Q416138

74. Q-100518

75. Sr-05000002256-2

76. Sr-05000002256-3

77. Brd-k83977206-001-01-4

78. Isorhamnetin, Primary Pharmaceutical Reference Standard

79. Isorhamnetin, United States Pharmacopeia (usp) Reference Standard

80. 3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4h-benzopyran-4-one

81. 3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4h-chromen-4-one #

2.4 Create Date

2005-03-28

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₁₂O₇
Molecular Weight	316.26 g/mol
XLogP3	1.9
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	2
Exact Mass	316.05830272 g/mol
Monoisotopic Mass	316.05830272 g/mol
Topological Polar Surface Area	116 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	503
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

4 Pharmacology and Biochemistry

4.1 Metabolism/Metabolites

Isorhamnetin has known human metabolites that include (2S,3S,4S,5R)-6-[5,7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

S73 | METXBIODB | Metabolite Reaction Database from BioTransformer | DOI:10.5281/zenodo.4056560

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