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Paeoniflorin

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ACTIVE PHARMA INGREDIENTS

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1 Analytical Methods

Synopsis

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Chemistry

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Also known as: 23180-57-6, Peoniflorin, Paeonia moutan, Paeony root, Nsc 178886, 21aiq4ev64

Molecular Formula

C₂₃H₂₈O₁₁

Molecular Weight

480.5 g/mol

InChI Key

YKRGDOXKVOZESV-WRJNSLSBSA-N

FDA UNII

21AIQ4EV64

paeoniflorin is a natural product found in Paeonia, Paeonia tenuifolia, and other organisms with data available.

1 2D Structure

Paeoniflorin

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(1R,2S,3R,5R,6R,8S)-6-hydroxy-8-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl benzoate

2.1.2 InChI

InChI=1S/C23H28O11/c1-20-9-22(29)13-7-23(20,32-18-16(27)15(26)14(25)12(8-24)31-18)21(13,19(33-20)34-22)10-30-17(28)11-5-3-2-4-6-11/h2-6,12-16,18-19,24-27,29H,7-10H2,1H3/t12-,13-,14-,15+,16-,18+,19-,20+,21+,22-,23+/m1/s1

2.1.3 InChI Key

YKRGDOXKVOZESV-WRJNSLSBSA-N

2.1.4 Canonical SMILES

CC12CC3(C4CC1(C4(C(O2)O3)COC(=O)C5=CC=CC=C5)OC6C(C(C(C(O6)CO)O)O)O)O

2.1.5 Isomeric SMILES

C[C@]12C[C@@]3([C@@H]4C[C@]1([C@@]4([C@H](O2)O3)COC(=O)C5=CC=CC=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O

2.2 Other Identifiers

2.2.1 UNII

21AIQ4EV64

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Peoniflorin

2. Peoniflorin Sulfonate

2.3.2 Depositor-Supplied Synonyms

1. 23180-57-6

2. Peoniflorin

3. Paeonia Moutan

4. Paeony Root

5. Nsc 178886

6. 21aiq4ev64

7. ((2s,2ar,2a1s,3ar,4r,5ar)-4-hydroxy-2-methyl-2a-(((2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2h-pyran-2-yl)oxy)hexahydro-2h-1,5-dioxa-2,4-methanocyclobuta[cd]pentalen-2a1-yl)methyl Benzoate

8. Unii-21aiq4ev64

9. Ccris 6494

10. Nsc178886

11. Nsc-178886

12. .beta.-d-glucopyranoside, (1ar,2s,3ar,5r,5ar,5bs)-5b-((benzoyloxy)methyl)tetrahydro-5-hydroxy-2-methyl-2,5-methano-1h-3,4-dioxacyclobuta(cd)pentalen-1a(2h)-yl

13. .beta.-d-glucopyranoside, (1ar,2s,3ar,5r,5ar,5bs)-5b-[(benzoyloxy)methyl]tetrahydro-5-hydroxy-2-methyl-2,5-methano-1h-3,4-dioxacyclobuta[cd]pentalen-1a(2h)-yl

14. Einecs 245-476-2

15. Mfcd00869331

16. Peoniflorin [inci]

17. Paeoniflorin [usp-rs]

18. Schembl549033

19. Chebi:7889

20. Chembl4303209

21. Dtxsid2042648

22. Paeoniflorin, Analytical Standard

23. Paeoniflorin, >=98% (hplc)

24. Hms3884d17

25. Hy-n0293

26. Zinc8234328

27. S2410

28. Akos025311455

29. Ccg-269549

30. As-12193

31. Beta-d-glucopyranoside, (1as,2r,3ar,5r,5ar,5bs)-5b-((benzoyloxy)methyl)tetrahydro-5-hydroxy-2-methyl-2,5-methano-1h-3,4-dioxacyclobuta(cd)pentalen-1a(2h)-yl

32. C09959

33. Ab01566855_01

34. 180p576

35. Q-100296

36. Q7124104

37. ((2s,2ar,2a1s,3ar,4r,5ar)-4-hydroxy-2-methyl-2a-(((2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2h-pyran-2-yl)oxy)hexahydro-2h-1,5-dioxa-2,4-methanocyclobuta[cd]pentalen-2a1-yl)methylbenzoate

38. .beta.-d-glucopyranoside, 5b-((benzoyloxy)methyl)tetrahydro-5-hydroxy-2-methyl-2,5-methano-1h-3,4-dioxacyclobuta(cd)pentalen-1a(2h)-yl, (1ar-(1a.alpha.,2.beta.,3a.alpha.,5.alpha.,5a.alpha.,5b.alpha.))-

39. [(1r,2s,3r,5r,6r,8s)-6-hydroxy-8-methyl-3-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl Benzoate

40. [hydroxy-methyl-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-[?]yl]methyl Benzoate

41. 5b-((benzoyloxy)methyl)tetrahydro-5-hydroxy-2-methyl-2,5-methano-lh-3,4-dioxacyclobuta(cd)pentalen-1a(2h)-yl-beta-d-glucopyranoside

42. B-d-glucopyranoside,(1ar,2s,3ar,5r,5ar,5bs)-5b-[(benzoyloxy)methyl]tetrahydro-5-hydroxy-2-methyl-2,5-methano-1h-3,4-dioxacyclobuta[cd]pentalen-1a(2h)-yl

43. Beta-d-glucopyranoside, 5b-((benzoyloxy)methyl)tetrahydro-5-hydroxy-2-methyl-2,5-methano-1h-3,4-dioxacyclobuta(cd)pentalen-1a(2h)-yl, (1ar-(1a-alpha,2-beta,3a-alpha,5-alpha,5a-alpha,5b-alpha))-

44. Beta-d-glucopyranoside, 5b-((benzoyloxy)methyl)tetrahydro-5-hydroxy-2-methyl-2,5-methano-1h-3,4-dioxacyclobuta(cd)pentalen-1a(2h)-yl, (1ar-(1aalpha,2beta,3aalpha,5alpha,5aalpha,5balpha))-

2.4 Create Date

2005-06-24

3 Chemical and Physical Properties

Molecular Formula	C₂₃H₂₈O₁₁
Molecular Weight	480.5 g/mol
XLogP3	-1
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	7
Exact Mass	480.16316171 g/mol
Monoisotopic Mass	480.16316171 g/mol
Topological Polar Surface Area	164 Å²
Heavy Atom Count	34
Formal Charge	0
Complexity	849
Isotope Atom Count	0
Defined Atom Stereocenter Count	11
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-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.)

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