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Basic Description
| Synonyms | monocrotaline | Crotaline | 315-22-0 | Monocrotalin | (-)-Monocrotaline | CHEBI:6980 | Retronecine cyclic 2,3-dihydroxy-2,3,4-trimethylglutarate | (13-alpha,14-alpha)-14,19-Dihydro-12,13-dihydroxy-20-norcrotalanan-11,15-dione | MLS002153902 | DTXSID9020902 | NCI-C56462 | 14,19 |
|---|---|
| Specifications & Purity | 10mM in DMSO |
| Biochemical and Physiological Mechanisms | Rotaline can induce pulmonary vascular syndrome in rats. This component is known to be toxic and can cause cirrhosis, liver enlargement, sinus syndrome, and right ventricular hypertrophy |
| Storage Temp | Store at -80°C |
| Shipped In | Ice chest + Ice pads |
| Product Description | Monocrotaline is a toxic, pyrrolizidine alkaloid. It is used for inducing pulmonary diseases in rats. The alkaloid causes pulmonary artery hypertension, right ventricular hypertrophy, and pathological changes in the pulmonary vasculature. |
Associated Targets(Human)
ACHE Tclin Acetylcholinesterase (18204 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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THRB Tclin Thyroid hormone receptor beta-1 (7926 Activities)
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TP53 Tchem Cellular tumor antigen p53 (48468 Activities)
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A204 (242 Activities)
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KB (17409 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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GMNN Tbio Geminin (128009 Activities)
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SLCO1B1 Tchem Solute carrier organic anion transporter family member 1B1 (2672 Activities)
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SLCO1B3 Tchem Solute carrier organic anion transporter family member 1B3 (2517 Activities)
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Associated Targets(non-human)
pol Human immunodeficiency virus type 1 reverse transcriptase (18245 Activities)
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ampC Beta-lactamase AmpC (62480 Activities)
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Pseudomonas aeruginosa (123386 Activities)
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Escherichia coli (133304 Activities)
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Spodoptera littoralis (798 Activities)
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Meloidogyne incognita (862 Activities)
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Rattus norvegicus (775804 Activities)
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Myzus persicae (1112 Activities)
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CHO (4503 Activities)
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Lactuca sativa (1092 Activities)
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BCHE Cholinesterase (8742 Activities)
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Leptinotarsa decemlineata (1161 Activities)
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Rhopalosiphum padi (121 Activities)
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Pratylenchus penetrans (14 Activities)
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Heterodera schachtii (22 Activities)
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Phasmarhabditis hermaphrodita (5 Activities)
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Rhabditis sp. (25 Activities)
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Names and Identifiers
| IUPAC Name | (1R,4R,5R,6R,16R)-5,6-dihydroxy-4,5,6-trimethyl-2,8-dioxa-13-azatricyclo[8.5.1.013,16]hexadec-10-ene-3,7-dione |
|---|---|
| INCHI | InChI=1S/C16H23NO6/c1-9-13(18)23-11-5-7-17-6-4-10(12(11)17)8-22-14(19)16(3,21)15(9,2)20/h4,9,11-12,20-21H,5-8H2,1-3H3/t9-,11+,12+,15+,16-/m0/s1 |
| InChi Key | QVCMHGGNRFRMAD-XFGHUUIASA-N |
| Canonical SMILES | CC1C(=O)OC2CCN3C2C(=CC3)COC(=O)C(C1(C)O)(C)O |
| Isomeric SMILES | C[C@H]1C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@]1(C)O)(C)O |
| WGK Germany | 3 |
| RTECS | QB3140000 |
| UN Number | 1544 |
| Molecular Weight | 325.36 |
| Beilstein | 48732 |
| Reaxy-Rn | 628332 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=628332&ln= |
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
Chemical and Physical Properties
| Sensitivity | Light sensitive |
|---|---|
| Melt Point(°C) | 204°C |
| Molecular Weight | 325.360 g/mol |
| XLogP3 | -0.700 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 0 |
| Exact Mass | 325.153 Da |
| Monoisotopic Mass | 325.153 Da |
| Topological Polar Surface Area | 96.300 Ų |
| Heavy Atom Count | 23 |
| Formal Charge | 0 |
| Complexity | 575.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 5 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
Safety and Hazards(GHS)
| Pictogram(s) | GHS06, GHS08 |
|---|---|
| Signal | Danger |
| Hazard Statements | H301:Toxic if swallowed H351:Suspected of causing cancer |
| Precautionary Statements | P301+P310:IF SWALLOWED: Immediately call a POISON CENTER/doctor/... P281:Use personal protective equipment as required. |
| WGK Germany | 3 |
| RTECS | QB3140000 |
| Reaxy-Rn | 628332 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=628332&ln= |
Specifications
| Concentration(Compounding value) | 9.0-11.0(mmol/L) |
|---|---|
| Appearance(Colorless Transparent Liquid) | Pass |
| Record the entire process by video | Conform |
Citations of This Product
| 1. Haixia Che, Jie Yi, Xiaoting Zhao, Hong Yu, Xianyao Wang, Rui Zhang, Xin Li, Jia Fu, Qian Li. (2023) Characterization of PKCα-rutin interactions and its application as a treatment strategy for PAH by inhibiting ferroptosis. Food & Function, [PMID:38126185] [10.1039/D3FO01306E] |
| 2. Yanhui Ge, Shuchang Zhao, Boyi Yuan, Yuan Gao, Ruilin Liu. (2023) In-situ growth of metal coordination-synergistic imprinted polymer onto shrimp shell-derived magnetic FeNi biochar for specific recognition of monocrotaline in herbal medicine. Materials Today Sustainability, 24 (16): (100599). [PMID:3426601] [10.1016/j.mtsust.2023.100599] |
| 3. Yang Zhong, Jiayu Gu, Yaoquan Su, Lingzhi Zhao, Yunyun Zhou, Juanjuan Peng. (2022) Real-time screening of hepatotoxins in natural medicine by peroxynitrite responsive lanthanide-based NIR-II luminescent probes. CHEMICAL ENGINEERING JOURNAL, 433 (133263). [PMID:] [10.1016/j.cej.2021.133263] |
| 4. Mingyan Ji, Yun Chen, Yifan Ma, Dongping Li, Jin Ren, Hongyue Jiang, Sinuo Chen, Xiaoqing Zeng, Hong Gao. (2024) ADAMTS13 Improves Hepatic Platelet Accumulation in Pyrrolizidine Alkaloids-induced Liver Injury. Journal of Clinical and Translational Hepatology, 13 (1): (25). [PMID:39801786] [10.14218/JCTH.2024.00233] |
| 5. Min Fu, Yuan Li, Jingjing Liu, Junjie Liu, Jiaoxia Wei, Yuxin Qiao, Hanxin Zhong, Dongyang Han, Haitao Lu, Li Yao. (2024) Zhishi Xiebai Guizhi Decoction modulates hypoxia and lipid toxicity to alleviate pulmonary vascular remodeling of pulmonary hypertension in rats. Chinese Medicine, 19 (173). [PMID:39696593] [10.1186/s13020-024-01039-0] |
References
| 1. Haixia Che, Jie Yi, Xiaoting Zhao, Hong Yu, Xianyao Wang, Rui Zhang, Xin Li, Jia Fu, Qian Li. (2023) Characterization of PKCα-rutin interactions and its application as a treatment strategy for PAH by inhibiting ferroptosis. Food & Function, [PMID:38126185] [10.1039/D3FO01306E] |
| 2. Yanhui Ge, Shuchang Zhao, Boyi Yuan, Yuan Gao, Ruilin Liu. (2023) In-situ growth of metal coordination-synergistic imprinted polymer onto shrimp shell-derived magnetic FeNi biochar for specific recognition of monocrotaline in herbal medicine. Materials Today Sustainability, 24 (16): (100599). [PMID:3426601] [10.1016/j.mtsust.2023.100599] |
| 3. Yang Zhong, Jiayu Gu, Yaoquan Su, Lingzhi Zhao, Yunyun Zhou, Juanjuan Peng. (2022) Real-time screening of hepatotoxins in natural medicine by peroxynitrite responsive lanthanide-based NIR-II luminescent probes. CHEMICAL ENGINEERING JOURNAL, 433 (133263). [PMID:] [10.1016/j.cej.2021.133263] |
| 4. Mingyan Ji, Yun Chen, Yifan Ma, Dongping Li, Jin Ren, Hongyue Jiang, Sinuo Chen, Xiaoqing Zeng, Hong Gao. (2024) ADAMTS13 Improves Hepatic Platelet Accumulation in Pyrrolizidine Alkaloids-induced Liver Injury. Journal of Clinical and Translational Hepatology, 13 (1): (25). [PMID:39801786] [10.14218/JCTH.2024.00233] |
| 5. Min Fu, Yuan Li, Jingjing Liu, Junjie Liu, Jiaoxia Wei, Yuxin Qiao, Hanxin Zhong, Dongyang Han, Haitao Lu, Li Yao. (2024) Zhishi Xiebai Guizhi Decoction modulates hypoxia and lipid toxicity to alleviate pulmonary vascular remodeling of pulmonary hypertension in rats. Chinese Medicine, 19 (173). [PMID:39696593] [10.1186/s13020-024-01039-0] |