Paeoniflorin sulfite, as a derivative of paeoniflorin, is believed to exert its biological effects through anti-inflammatory mechanisms. Paeoniflorin, the parent compound, has been shown to modulate inflammatory pathways including NF-κB, MAPK, and PI3K/Akt signaling. The sulfite modification during sulfur fumigation alters the chemical structure and potentially the biological activity of the compound. Paeoniflorin sulfite is used in research as a tool to study the chemical transformations and pharmacological effects of sulfur-fumigated herbal products.

It is well documented that sulfur-fumigation may induce chemical transformation of Paeoniae Radix Alba. However, the influence of sulfur-fumigated Paeoniae Radix Alba on the chemical constituents of traditional Chinese medicinal formulae has never been reported and confirmed. In the present study, a new strategy was proposed to rapidly reveal the difference of chemical constituents between Si Wu Tang containing sun-dried and sulfur-fumigated Paeoniae Radix Alba by ultra-high-performance liquid chromatography-quadrupole/time of flight mass spectrometry in both negative and positive ion modes combined with principal component analysis and T-test statistical analysis. A total of sixty-six components were identified in both Si Wu Tang containing sun-dried Paeoniae Radix Alba samples and Si Wu Tang containing sulfur-fumigated Paeoniae Radix Alba samples by using target compound analysis. Additionally, forty-seven marker compounds that differentiate Si Wu Tang containing sulfur-fumigated Paeoniae Radix Alba from Si Wu Tang containing sun-dried Paeoniae Radix Alba were found and identified, in which eleven were sulfites that were generated in Si Wu Tang containing sulfur-fumigated Paeoniae Radix Alba, and others were derived from the decomposition of ester compounds and glycosides in all four medicinal herbs of Si Wu Tang due to the existence of sulfinic acid and sulfuric acid when sulfur-fumigated Paeoniae Radix Alba was used. The structures of marker compounds were identified by accurate mass (error) and purity score (obtained by matching a MS/MS pattern from the library to an experimental MS/MS spectrum, based on the relative intensity of the precursor and products). It was proved that the established method could be successfully applied to discriminate Si Wu Tang containing sun-dried and sulfur-fumigated Paeoniae Radix Alba. Meanwhile, the results revealed that sulfur-fumigated Paeoniae Radix Alba could affect the chemical constituents of the other three medicinal herbs in Si Wu Tang in addition to its own chemical transformation, which might alter bioactivities and pharmacokinetics of Si Wu Tang [1].

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In vitro, paeoniflorin sulfite exhibits anti-inflammatory activity. Sulfur-fumigation induces chemical transformation of paeoniflorin, and studies have investigated the impact of sulfur-fumigated Paeoniae Radix Alba on the chemical composition of traditional Chinese medicine formulations. Paeoniflorin sulfite is used in biochemical experiments to study its effects on inflammatory mediators, cytokine production, and cellular signaling pathways in immune cells. The compound's anti-inflammatory properties make it a subject of research for various inflammatory conditions. However, specific in vitro activity data for paeoniflorin sulfite are limited compared to the parent compound paeoniflorin.

In vivo, paeoniflorin sulfite is studied for its anti-inflammatory effects in animal models of inflammatory diseases. Paeoniflorin, the parent compound, has demonstrated efficacy in models of rheumatoid arthritis, psoriasis, and inflammatory bowel disease. Paeoniflorin sulfite, as a transformation product, is investigated to understand its contribution to the overall pharmacological activity of sulfur-fumigated Paeoniae Radix Alba. The compound's in vivo anti-inflammatory activity and its impact on disease progression are areas of ongoing research. However, specific in vivo data for paeoniflorin sulfite are less well-characterized than for paeoniflorin.

Non-cell-based assays for paeoniflorin sulfite involve analytical chemistry methods to characterize its structure, purity, and stability. HPLC (high-performance liquid chromatography) is used to quantify paeoniflorin sulfite in herbal extracts and to monitor the conversion of paeoniflorin to paeoniflorin sulfite during sulfur fumigation. LC-MS/MS is employed for structural identification and for studying the chemical transformation process. The compound serves as a marker for sulfur-fumigated Paeoniae Radix Alba in quality control of herbal medicines. Molecular docking or binding studies with inflammatory targets may also be performed.

Cellular assays for paeoniflorin sulfite are conducted using immune cells such as macrophages, lymphocytes, or cell lines like RAW 264.7. Cells are treated with paeoniflorin sulfite at various concentrations, and inflammatory responses are measured. LPS-induced NO production, pro-inflammatory cytokine secretion (TNF-α, IL-1β, IL-6), and NF-κB activation are assessed. Cell viability is measured by MTT assays to determine cytotoxicity. Anti-inflammatory activity is quantified by the compound's ability to suppress inflammatory mediator production. Comparisons with paeoniflorin are made to evaluate the effect of sulfite modification on activity.

In vivo experiments with paeoniflorin sulfite are typically conducted in rodent models of inflammatory diseases. Animal models of rheumatoid arthritis (collagen-induced arthritis), psoriasis (imiquimod-induced skin inflammation), or inflammatory bowel disease (DSS-induced colitis) are used. Animals are treated with paeoniflorin sulfite via oral or intraperitoneal administration, and disease severity is assessed by clinical scores, histological analysis, and measurement of inflammatory cytokines in serum and tissues. The compound's efficacy is compared to paeoniflorin and positive control drugs. Pharmacodynamic markers are measured to elucidate the mechanism of action.

Pharmacokinetic properties of paeoniflorin sulfite have not been extensively characterized. Paeoniflorin, the parent compound, has been studied for its PK properties, including absorption, distribution, metabolism, and excretion. Paeoniflorin sulfite is expected to have different PK properties due to the chemical modification. The compound's stability, bioavailability, and metabolic fate are areas of ongoing research. As a natural product derivative, paeoniflorin sulfite may be subject to hydrolysis or further metabolism in the gastrointestinal tract and liver. Systemic exposure and tissue distribution are not well-defined.

The toxicity profile of paeoniflorin sulfite has not been comprehensively evaluated. Paeoniflorin is generally considered to have low toxicity, and sulfur-fumigated Paeoniae Radix Alba has been used traditionally without significant safety concerns. However, the sulfite modification raises questions about potential toxicity due to sulfur-containing compounds. Paeoniflorin sulfite may have different toxicity profiles compared to paeoniflorin. In vitro cytotoxicity assays and in vivo acute toxicity studies would be required to fully characterize the safety profile. The compound is available for research use only.

[1]. Ultra-high-performance liquid chromatography-quadrupole/time of flight mass spectrometry combined with statistical analysis for rapidly revealing the influence of sulfur-fumigated Paeoniae Radix Alba on the chemical constituents of Si Wu Tang. Analytical Methods. 2015.

Paeoniflorin sulfite (CAS# 1146967-98-7) has the molecular formula C₂₃H₂₈O₁₃S and a molecular weight of 544.12. It is a natural product found in sulfur-fumigated Paeoniae Radix Alba and is suitable for biochemical experiments and drug synthesis research. Paeoniflorin, the main component of Paeoniae Radix Alba, is transformed into paeoniflorin sulfite during sulfur fumigation. The compound exhibits anti-inflammatory activity and is used in research on inflammation-driven ailments including rheumatoid arthritis, psoriasis, and inflammatory bowel disease. As of current knowledge, paeoniflorin sulfite is a research compound and has not been approved as a therapeutic agent.

C23H28O13S

544.53

544.12506212

1146967-98-7

162642241

White to off-white solid

1.76±0.1 g/cm3(Predicted)

765.5±70.0 °C(Predicted)

5

14

9

37

961

11

CC12CC3(OS(O)=O)OC(O1)C1(COC(=O)c4ccccc4)C3CC21OC1OC(CO)C(O)C(O)C1O |TLB:9:11:23:3.2.1,THB:12:11:23:3.2.1|

VOLJTHZHUMLHDS-HEQFYZJVSA-N

InChI=1S/C23H28O13S/c1-20-9-22(36-37(29)30)13-7-23(20,33-18-16(27)15(26)14(25)12(8-24)32-18)21(13,19(34-20)35-22)10-31-17(28)11-5-3-2-4-6-11/h2-6,12-16,18-19,24-27H,7-10H2,1H3,(H,29,30)/t12-,13-,14-,15+,16-,18+,19-,20+,21+,22+,23+/m1/s1

[(1R,2S,3R,5R,6S,8S)-8-methyl-6-sulfinooxy-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

Paeoniflorin sulfite

2934.99.9001

Powder      -20°C    3 years

                     4°C     2 years

In solvent   -80°C    6 months

                  -20°C    1 month

Note: This product requires protection from light (avoid light exposure) during transportation and storage.

Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs)

DMSO: 100 mg/mL (183.64 mM)

Solubility in Formulation 1: ≥ 2.5 mg/mL (4.59 mM) (saturation unknown) in 10% DMSO + 40% PEG300 + 5% Tween80 + 45% Saline (add these co-solvents sequentially from left to right, and one by one), clear solution.
For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 25.0 mg/mL clear DMSO stock solution to 400 μL PEG300 and mix evenly; then add 50 μL Tween-80 to the above solution and mix evenly; then add 450 μL normal saline to adjust the volume to 1 mL.
Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH₂ O to obtain a clear solution.

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Solubility in Formulation 2: ≥ 2.5 mg/mL (4.59 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (add these co-solvents sequentially from left to right, and one by one), clear solution.
For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 25.0 mg/mL clear DMSO stock solution to 900 μL of corn oil and mix evenly.

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 (Please use freshly prepared in vivo formulations for optimal results.)