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Chemistry

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Also known as: 27740-01-8, Breviscapin, Scutellarein-7-glucuronide, Scutellarin b, Breviscapine, Scutellarein-7beta-d-glucuronoside

Molecular Formula

C₂₁H₁₈O₁₂

Molecular Weight

462.4 g/mol

InChI Key

DJSISFGPUUYILV-ZFORQUDYSA-N

FDA UNII

16IGP0ML9A

scutellarin is a natural product found in Scoparia dulcis, Sempervivum ruthenicum, and other organisms with data available.

1 2D Structure

Breviscapine

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S,3S,4S,5R,6S)-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

2.1.2 InChI

InChI=1S/C21H18O12/c22-8-3-1-7(2-4-8)10-5-9(23)13-11(31-10)6-12(14(24)15(13)25)32-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-6,16-19,21-22,24-28H,(H,29,30)/t16-,17-,18+,19-,21+/m0/s1

2.1.3 InChI Key

DJSISFGPUUYILV-ZFORQUDYSA-N

2.1.4 Canonical SMILES

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

2.1.5 Isomeric SMILES

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

2.2 Other Identifiers

2.2.1 UNII

16IGP0ML9A

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Beta-d-glucopyranosiduronic Acid, 5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4h-1-benzopyran-7-yl

2. Flavone, 4',5,6,7-tetrahydroxy-, 7-beta-d-glucopyranuronoside

3. Scutellarein 7-beta-d-glucuronide

4. Scutellarein 7-beta-d-glucuronoside

5. Scutellarein 7-glucuronide

6. Scutellarein 7-o-beta-d-glucuronide

7. Scutellarein-7-o-beta-glucuronide

8. Scutellarein-7-o-glucuronide

9. Scutellarin B

2.3.2 Depositor-Supplied Synonyms

1. 27740-01-8

2. Breviscapin

3. Scutellarein-7-glucuronide

4. Scutellarin B

5. Breviscapine

6. Scutellarein-7beta-d-glucuronoside

7. 116122-36-2

8. Scutellarein-7beta-d-glucuronide

9. Scutellarein-7-o-beta-d-glucuronide

10. (2s,3s,4s,5r,6s)-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic Acid

11. Scutellarein 7-o-glucuronide

12. Scutellarein 7-o-beta-d-glucuronide

13. 16igp0ml9a

14. Beta-d-glucopyranosiduronic Acid, 5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4h-1-benzopyran-7-yl

15. Chembl487805

16. (2s,3s,4s,5r,6s)-6-((5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4h-chromen-7-yl)oxy)-3,4,5-trihydroxytetrahydro-2h-pyran-2-carboxylic Acid

17. Chebi:61278

18. Scutellarein 7-glucuronide

19. 5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4h-chromen-7-yl Beta-d-glucopyranosiduronic Acid

20. 7-(beta-d-glucopyranuronosyloxy)-5,6-dihydroxy-2-(4-hydroxyphenyl)-4h-1-benzopyran-4-one

21. 676536-34-8

22. Unii-16igp0ml9a

23. Dengzhanhua

24. Scutellarine

25. New-breviscapine

26. Scutellarin,(s)

27. (2s,3s,4s,5r,6s)-6-(5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4h-chromen-7-yloxy)-3,4,5-trihydroxytetrahydro-2h-pyran-2-carboxylic Acid

28. Megxp0_000554

29. Schembl4211849

30. Scutellarin, Analytical Standard

31. Dtxsid101336184

32. S-7-g

33. Bcp11536

34. Flavone, 4',5,6,7-tetrahydroxy-, 7-beta-d-glucopyranuronoside

35. Hy-n0751

36. Bdbm50242284

37. Mfcd01861503

38. S3810

39. Scutellarein Glucuronide [mi]

40. Zinc21992916

41. Akos016009652

42. Ac-6073

43. Ccg-269364

44. Ccg-269365

45. Cs-4273

46. Ncgc00480778-01

47. Scutellarein Glucuronide [who-dd]

48. Bs-16838

49. Scutellarein 7-.beta.-d-glucuronide

50. Scutellarein 7-o-.beta.-glucuronide

51. N1753

52. Scutellarein 7-.beta.-d-glucuronoside

53. Scutellarein 7-o-.beta.-d-glucuronide

54. 740s018

55. A819175

56. Q410712

57. Breviscapin;scutellarein-7-glucuronide;scutellarin B

58. Q-100351

59. Flavone, 4',5,6,7-tetrahydroxy-, 7-.beta.-d-glucopyranuronoside

60. (2s,3s,4s,5r,6s)-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-chromen-7- Yl]oxy-3,4,5-trihydroxy-oxane-2-carboxylic Acid

61. (2s,3s,4s,5r,6s)-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-chromen-7-yl]oxy-3,4,5-trihydroxy-oxane-2-carboxylic Acid

62. (2s,3s,4s,5r,6s)-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-chromen-7-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic Acid

63. .beta.-d-glucopyranosiduronic Acid, 5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4h-1-benzopyran-7-yl

64. 4h-1-benzopyran-4-one, 7-(.beta.-d-glucopyranuronosyloxy)-5,6-dihydroxy-2-(4-hydroxyphenyl)-

65. Glucopyranosiduronic Acid, 5,6-dihydroxy-2-(p-hydroxyphenyl)-4-oxo-4h-1-benzopyran-7-yl, .beta.-d-

66. Glucopyranosiduronic Acid, 5,6-dihydroxy-2-(p-hydroxyphenyl)-4-oxo-4h-1-benzopyran-7-yl, Beta-d-

2.4 Create Date

2005-08-09

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₁₈O₁₂
Molecular Weight	462.4 g/mol
XLogP3	0.8
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	4
Exact Mass	462.07982601 g/mol
Monoisotopic Mass	462.07982601 g/mol
Topological Polar Surface Area	203 Å²
Heavy Atom Count	33
Formal Charge	0
Complexity	777
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