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MolPort-001-741-407

MolPort-001-741-407

Synopsis, Chemistry

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Also known as: 21967-41-9, Baicalein 7-o-glucuronide, 7-d-glucuronic acid-5,6-dihydroxyflavone, Mfcd00134418, Chebi:2981, Chembl485818

Molecular Formula

C₂₁H₁₈O₁₁

Molecular Weight

446.4 g/mol

InChI Key

IKIIZLYTISPENI-ZFORQUDYSA-N

FDA UNII

347Q89U4M5

baicalin is a natural product found in Scutellaria amoena, Thalictrum baicalense, and other organisms with data available.

1 2D Structure

MolPort-001-741-407

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S,3S,4S,5R,6S)-6-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

2.1.2 InChI

InChI=1S/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1

2.1.3 InChI Key

IKIIZLYTISPENI-ZFORQUDYSA-N

2.1.4 Canonical SMILES

C1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O

2.1.5 Isomeric SMILES

C1=CC=C(C=C1)C2=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

2.2 Other Identifiers

2.2.1 UNII

347Q89U4M5

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 7-d-glucuronic Acid-5,6-dihydroxy-flavone

2. 7-d-glucuronic Acid-5,6-dihydroxyflavone

2.3.2 Depositor-Supplied Synonyms

1. 21967-41-9

2. Baicalein 7-o-glucuronide

3. 7-d-glucuronic Acid-5,6-dihydroxyflavone

4. Mfcd00134418

5. Chebi:2981

6. Chembl485818

7. 31564-28-0

8. 5,6-dihydroxy-4-oxo-2-phenyl-4h-chromen-7-yl Beta-d-glucopyranosiduronic Acid

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

10. 347q89u4m5

11. (2s,3s,4s,5r,6s)-6-((5,6-dihydroxy-4-oxo-2-phenyl-4h-chromen-7-yl)oxy)-3,4,5-trihydroxytetrahydro-2h-pyran-2-carboxylic Acid

12. 5,6,7-trihydroxyflavone 7-o-beta-d-glucuronide

13. (2s,3s,4s,5r,6s)-6-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic Acid

14. (2s,3s,4s,5r,6s)-6-[(5,6-dihydroxy-4-oxo-2-phenyl-4h-chromen-7-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic Acid

15. 5,6-dihydroxy-4-oxo-2-phenyl-4h-1-benzopyran-7-yl

16. A-d-glucopyranosiduronic Acid

17. Baicalein 7-glucuronide

18. Baicalein-7-o-glucuronide

19. 5,6-dihydroxy-4-oxo-2-phenyl-4h-1-benzopyran-7-yl Beta-d-glucopyranosiduronic Acid

20. Baikalin

21. Baicaloside

22. Baicalin,(s)

23. (2s,3s,4s,5r,6s)-6-(5,6-dihydroxy-4-oxo-2-phenyl-4h-chromen-7-yloxy)-3,4,5-trihydroxytetrahydro-2h-pyran-2-carboxylic Acid

24. 0xe

25. Baicalin, 95%

26. Baicalin [inci]

27. Baicalin [vandf]

28. Baicalein-7-d-glucuronide

29. Baicalin [who-dd]

30. Schembl285082

31. Baicalein 7-beta-d-glucuronide

32. Baicalein 7-o-b-d-glucuronide

33. Baikal Skullcap Extract Baicalin

34. Unii-347q89u4m5

35. Tjn-151

36. Dtxsid701346569

37. Baicalin, >=99.0% (hplc)

38. Hy-n0197

39. Zinc3943903

40. Bdbm50242173

41. Akos007930529

42. Akos015955933

43. Baicalin 1000 Microg/ml In Methanol

44. Ac-7990

45. Am84780

46. Ccg-214128

47. Cs-5302

48. Beta-d-glucopyranosiduronic Acid, 5,6-dihydroxy-4-oxo-2-phenyl-4h-1-benzopyran-7-yl

49. Baicalein 7-beta-d-glucopyranosiduronate

50. Ncgc00386028-03

51. (2s,3s,4s,5r,6s)-6-(5,6-dihydroxy-4-oxo-2-phenyl-chromen-7-yl)oxy-3,4, 5-trihydroxy-oxane-2-carboxylic Acid

52. (2s,3s,4s,5r,6s)-6-(5,6-dihydroxy-4-oxo-2-phenyl-chromen-7-yl)oxy-3,4,5-trihydroxy-oxane-2-carboxylic Acid

53. (2s,3s,4s,5r,6s)-6-(5,6-dihydroxy-4-oxo-2-phenyl-chromen-7-yl)oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic Acid

54. As-13226

55. Baicalein 7-o-glucuronide [usp-rs]

56. 967b419

57. A815791

58. J-013512

59. Q-100275

60. Q2879368

61. Brd-k49962337-001-01-1

62. Baicalin, European Pharmacopoeia (ep) Reference Standard

63. 5,6,7-trihydroxyflavone-7-o-.beta.-d-glucopyranosideuronic Acid

64. 5,6-dihydroxy-4-oxo-2-phenyl-4h-chromen-7-yl Ss-d-glucopyranosiduronic Acid

65. (2s,3s,4s,5r,6r)-6-(5,6-dihydroxy-4-oxo-2-phenyl-chromen-7-yl)oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic Acid

66. (2s,3s,4s,5r,6s)-6-(5,6-dihydroxy-4-oxo-2-phenyl-4h-chromen-7-yloxy)-3,4,5-trihydroxy-tetrahydro-2h-pyran-2-carboxylic Acid

67. .beta.-d-glucopyranosiduronic Acid, 5,6-dihydroxy-4-oxo-2-phenyl-4h-1-benzopyran-7-yl

2.4 Create Date

2004-09-16

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₁₈O₁₁
Molecular Weight	446.4 g/mol
XLogP3	1.1
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	4
Exact Mass	446.08491139 g/mol
Monoisotopic Mass	446.08491139 g/mol
Topological Polar Surface Area	183 Å²
Heavy Atom Count	32
Formal Charge	0
Complexity	748
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

4 Pharmacology and Biochemistry

4.1 MeSH Pharmacological Classification

Anti-Infective Agents

Substances that prevent infectious agents or organisms from spreading or kill infectious agents in order to prevent the spread of infection. (See all compounds classified as Anti-Infective Agents.)

Anti-Inflammatory Agents, Non-Steroidal

Anti-inflammatory agents that are non-steroidal in nature. In addition to anti-inflammatory actions, they have analgesic, antipyretic, and platelet-inhibitory actions. They act by blocking the synthesis of prostaglandins by inhibiting cyclooxygenase, which converts arachidonic acid to cyclic endoperoxides, precursors of prostaglandins. Inhibition of prostaglandin synthesis accounts for their analgesic, antipyretic, and platelet-inhibitory actions; other mechanisms may contribute to their anti-inflammatory effects. (See all compounds classified as Anti-Inflammatory Agents, Non-Steroidal.)

Enzyme Inhibitors

Compounds or agents that combine with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction. (See all compounds classified as Enzyme Inhibitors.)

Anti-Asthmatic Agents

Drugs that are used to treat asthma. (See all compounds classified as Anti-Asthmatic Agents.)