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MedKoo Cat#: 592899 | Name: Sinapine thiocyanate
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Description:

WARNING: This product is for research use only, not for human or veterinary use.

Simetride is used in the Reversal of resistance to vincristine in P388 leukemia. Simetride is a non-narcotic analgesic, it is an ingredient of Kyorin AP2 (a combination of Simetride and Anhydrous Caffeine (40:1)) in Japan. Kyorin AP2 is used to treat low back pain, symptomatic neuralgia, headache, menstrual pain, pharyngalgia/earache due to inflammation, toothache, postoperative pain.

Chemical Structure

Sinapine thiocyanate
CAS#154-82-5

Theoretical Analysis

MedKoo Cat#: 592899

Name: Sinapine thiocyanate

CAS#: 154-82-5

Chemical Formula: C28H38N2O6

Exact Mass: 498.2730

Molecular Weight: 498.62

Elemental Analysis: C, 67.45; H, 7.68; N, 5.62; O, 19.25

Price and Availability

Size Price Availability Quantity
50mg USD 450.00 2 Weeks
100mg USD 750.00 2 Weeks
200mg USD 1,350.00 2 Weeks
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Related CAS #
No Data
Synonym
Simetride; Kyorin AP 2; AP2; AP-2; AP2;
IUPAC/Chemical Name
1,4-Bis((2-methoxy-4-propylphenoxy)acetyl)piperazine
InChi Key
IMOLVSPMDGCLMB-UHFFFAOYSA-N
InChi Code
InChI=1S/C28H38N2O6/c1-5-7-21-9-11-23(25(17-21)33-3)35-19-27(31)29-13-15-30(16-14-29)28(32)20-36-24-12-10-22(8-6-2)18-26(24)34-4/h9-12,17-18H,5-8,13-16,19-20H2,1-4H3
SMILES Code
O=C(N1CCN(C(COC2=CC=C(CCC)C=C2OC)=O)CC1)COC3=CC=C(CCC)C=C3OC
Appearance
Solid powder
Purity
>98% (or refer to the Certificate of Analysis)
Shipping Condition
Shipped under ambient temperature as non-hazardous chemical. This product is stable enough for a few weeks during ordinary shipping and time spent in Customs.
Storage Condition
Dry, dark and at 0 - 4 C for short term (days to weeks) or -20 C for long term (months to years).
Solubility
To be determined
Shelf Life
>3 years if stored properly
Drug Formulation
This drug may be formulated in DMSO
Stock Solution Storage
0 - 4 C for short term (days to weeks), or -20 C for long term (months).
HS Tariff Code
2934.99.03.00
More Info
Product Data
Product Data
Instruction
View handling instruction
Biological target:
Simetride is an analgesic agent.
In vitro activity:
In vincristine-resistant P388 leukemia cells, simetride remarkably potentiated the cytotoxicity of vincristine against the resistant cells. Reference: Cancer Res. 1988 Apr 15;48(8):2064-7. https://pubmed.ncbi.nlm.nih.gov/3349478/
In vivo activity:
To be determined

Preparing Stock Solutions

The following data is based on the product molecular weight 498.62 Batch specific molecular weights may vary from batch to batch due to the degree of hydration, which will affect the solvent volumes required to prepare stock solutions.

Recalculate based on batch purity %
Concentration / Solvent Volume / Mass 1 mg 5 mg 10 mg
1 mM 1.15 mL 5.76 mL 11.51 mL
5 mM 0.23 mL 1.15 mL 2.3 mL
10 mM 0.12 mL 0.58 mL 1.15 mL
50 mM 0.02 mL 0.12 mL 0.23 mL
Formulation protocol:
1. Inaba M, Maruyama E. Reversal of resistance to vincristine in P388 leukemia by various polycyclic clinical drugs, with a special emphasis on quinacrine. Cancer Res. 1988 Apr 15;48(8):2064-7. PMID: 3349478.
In vitro protocol:
1. Inaba M, Maruyama E. Reversal of resistance to vincristine in P388 leukemia by various polycyclic clinical drugs, with a special emphasis on quinacrine. Cancer Res. 1988 Apr 15;48(8):2064-7. PMID: 3349478.
In vivo protocol:
To be determined
1: Yu P, Ma Z, Jiang H, Liu J, Li H. Sinapine thiocyanate alleviates intervertebral disc degeneration by not regulating JAK1/STAT3/NLRP3 signal pathway. Adv Clin Exp Med. 2024 Feb 13. doi: 10.17219/acem/174508. Epub ahead of print. PMID: 38348966. 2: Yu X, Gao L, Miao Z, Zhang L, Wu R, Sun S, Sun N, Zhu L, Sheng H. Qualitative and quantitative analysis of the component variations of Raphani Semen during the stir-frying process and elucidation of transformation pathways of multiple components. J Pharm Biomed Anal. 2023 Nov 30;236:115726. doi: 10.1016/j.jpba.2023.115726. Epub 2023 Sep 17. PMID: 37729746. 3: Yang Y, Zeng Z, Li L, Lei S, Wu Y, Chen T, Zhang J. Sinapine thiocyanate exhibited anti-colorectal cancer effects by inhibiting KRT6A/S100A2 axis. Cancer Biol Ther. 2023 Dec 31;24(1):2249170. doi: 10.1080/15384047.2023.2249170. PMID: 37647260; PMCID: PMC10469431. 4: Zhao SM, Gong XY, Hu J, DI K, Shan JJ, Wang HS, Zhang C, Liu LY. [Anti-asthma components and mechanism of Kechuanting acupoint application therapy: based on serum metabolomics and network pharmacology]. Zhongguo Zhong Yao Za Zhi. 2022 Dec;47(24):6780-6793. Chinese. doi: 10.19540/j.cnki.cjcmm.20220614.501. PMID: 36604927. 5: Feng Y, Chang S, Jing Z, Jiang H, Liu Y, Qin G. Transdermal delivery of sinapine thiocyanate by gelatin microspheres and hyaluronic acid microneedles for allergic asthma in guinea pigs. Int J Pharm. 2022 Jul 25;623:121899. doi: 10.1016/j.ijpharm.2022.121899. Epub 2022 Jun 13. PMID: 35710072. 6: Liu XC, Mo YJ, Zhang Q, Hu WJ, Shen RN, Zhao YY, Zhang ZK, Wang CH, Huang XY, Lu Y, Bai J. [Quality value transfer of substance benchmarks in Sanpian Decoction]. Zhongguo Zhong Yao Za Zhi. 2022 Apr;47(8):2099-2108. Chinese. doi: 10.19540/j.cnki.cjcmm.20210901.302. PMID: 35531726. 7: Tang XY, Dai ZQ, Zeng JX, Li ZT, Fan CL, Yao ZH, Yao XS, Dai Y. Pharmacokinetics, hepatic disposition, and heart tissue distribution of 14 compounds in rat after oral administration of Qi-Li-Qiang-Xin capsule via ultra- high-performance liquid chromatography coupled with triple quadrupole tandem mass spectrometry. J Sep Sci. 2022 Jul;45(13):2177-2189. doi: 10.1002/jssc.202101008. Epub 2022 May 3. PMID: 35478323. 8: Wang J, Zeng Z, Lei S, Han J, Liao S, Zhang J, Wang L, Dong Y, Li H, Chen T. Sinapine Thiocyanate Inhibits the Proliferation and Mobility of Pancreatic Cancer Cells by Up-Regulating GADD45A. J Cancer. 2022 Jan 24;13(4):1229-1240. doi: 10.7150/jca.65212. PMID: 35281859; PMCID: PMC8899366. 9: Gao S, Wang J, Cheng L, Fan Y, Qin W, Wang Y, Guo Y, Zhang X, Yang Y. Evaluation of the Effects of Processing Technique on Chemical Components in Raphani Semen by HPLC and UPLC-Q-TOF-MS. Int J Anal Chem. 2022 Jan 4;2022:8279839. doi: 10.1155/2022/8279839. PMID: 35027928; PMCID: PMC8752214. 10: Guan H, Lin Q, Ma C, Ju Z, Wang C. Metabolic profiling and pharmacokinetic studies of sinapine thiocyanate by UHPLC-Q/TOF-MS and UHPLC-MS/MS. J Pharm Biomed Anal. 2022 Jan 5;207:114431. doi: 10.1016/j.jpba.2021.114431. Epub 2021 Oct 13. PMID: 34710728. 11: Liu Y, Yin HL, Li C, Jiang F, Zhang SJ, Zhang XR, Li YL. Sinapine Thiocyanate Ameliorates Vascular Endothelial Dysfunction in Hypertension by Inhibiting Activation of the NLRP3 Inflammasome. Front Pharmacol. 2021 Feb 9;11:620159. doi: 10.3389/fphar.2020.620159. PMID: 33633569; PMCID: PMC7901921. 12: Wang J, Zhao X, Yuan X, Hao J, Chang Z, Li Q, Zhao X. Rapid screening of bioactive compound in Sanzi Yangqin Decoction and investigating of binding mechanism by immobilized β2-adrenogic receptor chromatography coupled with molecular docking. J Pharm Biomed Anal. 2021 Apr 15;197:113957. doi: 10.1016/j.jpba.2021.113957. Epub 2021 Feb 6. PMID: 33601158. 13: Yun WJ, Yao ZH, Fan CL, Qin ZF, Tang XY, Gao MX, Dai Y, Yao XS. Systematic screening and characterization of Qi-Li-Qiang-Xin capsule-related xenobiotics in rats by ultra-performance liquid chromatography coupled with quadrupole time-of- flight tandem mass spectrometry. J Chromatogr B Analyt Technol Biomed Life Sci. 2018 Jul 15;1090:56-64. doi: 10.1016/j.jchromb.2018.05.014. Epub 2018 May 12. PMID: 29787993. 14: Chen S, Jin YT, Zhu ZY, Wu LT, Yang P, Jin P, Xuan LH. In Vivo Study on Site of Action of Sinapine Thiocyanate following Acupoint Herbal Patching. Evid Based Complement Alternat Med. 2018 Mar 14;2018:9502902. doi: 10.1155/2018/9502902. PMID: 29725357; PMCID: PMC5872632. 15: Fan W, Huang Y, Wang L, Liao W, Li Z, Wu Y, Liao F, Yu J, Liu Q. Effect of stimulating the acupoints Feishu (BL 13) and Dazhui (GV 14) on transdermal uptake of sinapine thiocyanate in asthma gel. J Tradit Chin Med. 2017 Aug;37(4):503-509. PMID: 32188209. 16: Li Y, Zhang X, Yang W, Li C, Chu Y, Jiang H, Shen Z. Mechanism of the protective effects of the combined treatment with rhynchophylla total alkaloids and sinapine thiocyanate against a prothrombotic state caused by vascular endothelial cell inflammatory damage. Exp Ther Med. 2017 Jun;13(6):3081-3088. doi: 10.3892/etm.2017.4357. Epub 2017 Apr 18. PMID: 28587383; PMCID: PMC5450770. 17: Zhang QS, Wang Z, Kong M, Liu LF, Li SL. [Chemical mechanisms involved in slow fire processing and pulverization of Brassica juncea]. Zhongguo Zhong Yao Za Zhi. 2014 Nov;39(22):4345-8. Chinese. PMID: 25850264. 18: Guo X, Lu H, Lin Y, Chen B, Wu C, Cui Z, Wang Y, Xu Y. Skin penetration of topically applied white mustard extract and its effects on epidermal Langerhans cells and cytokines. Int J Pharm. 2013 Nov 30;457(1):136-42. doi: 10.1016/j.ijpharm.2013.09.015. Epub 2013 Sep 26. PMID: 24076395.