Introduction：Basic information about CAS 25161-41-5|Acevaltrate, including its chemical name, molecular formula, synonyms, physicochemical properties, and safety information, etc.
| Common Name | Acevaltrate |
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| CAS Number | 25161-41-5 | Molecular Weight | 480.505 |
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| Density | 1.3±0.1 g/cm3 | Boiling Point | 538.7±50.0 °C at 760 mmHg |
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| Molecular Formula | C24H32O10 | Melting Point | / |
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| MSDS | / | Flash Point | 229.0±30.2 °C |
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Names
| Name | [(1S,6S,7R,7aS)-4-(acetyloxymethyl)-1-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-6-yl] 3-acetyloxy-3-methylbutanoate |
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| Synonym | More Synonyms |
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Acevaltrate BiologicalActivity
| Description | Acevaltrate, isolated from Valeriana glechomifolia, inhibits the Na+/K+-ATPase activity in the rat kidney and brain hemispheres with IC50s of 22.8±1.1 μM and 42.3±1.0 μM, respectively[1]. |
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| Related Catalog | Signaling Pathways >>Membrane Transporter/Ion Channel >>Na+/K+ ATPaseNatural Products >>Terpenoids and GlycosidesResearch Areas >>Neurological Disease |
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| Target | IC50: 22.8±1.1 μM (Na+/K+-ATPase, in rat kidney), 42.3±1.0 μM (Na+/K+-ATPase, in rat brain hemispheres)[1] |
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| In Vitro | Acevaltrate differentiallys inhibit the activity of rat P-type ATPases in vitro. 60.7±7.3% inhibition of the rat H+/K+-ATPase is achieved at 100 µM[1]. |
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| References | [1]. Bettero GM, et al. In vitro effect of valepotriates isolated from Valeriana glechomifolia on rat P-type ATPases. Planta Med. 2011 Oct;77(15):1702-6. |
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Chemical & Physical Properties
| Density | 1.3±0.1 g/cm3 |
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| Boiling Point | 538.7±50.0 °C at 760 mmHg |
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| Molecular Formula | C24H32O10 |
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| Molecular Weight | 480.505 |
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| Flash Point | 229.0±30.2 °C |
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| Exact Mass | 480.199554 |
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| PSA | 126.96000 |
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| LogP | 1.91 |
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| Vapour Pressure | 0.0±1.4 mmHg at 25°C |
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| Index of Refraction | 1.531 |
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| InChIKey | FWKBQAVMKVZEOT-STCFVSJZSA-N |
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| SMILES | CC(=O)OCC1=COC(OC(=O)CC(C)C)C2C1=CC(OC(=O)CC(C)(C)OC(C)=O)C21CO1 |
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| Storage condition | 2-8C |
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Toxicological Information
CHEMICAL IDENTIFICATION - RTECS NUMBER :
- EK7713300
- CHEMICAL NAME :
- Butanoic acid, 3-(acetyloxy)-3-methyl-, 4-((acetyloxy)methyl)-6,7a-dihydro-1-(3-methyl-1- oxobutoxy)spiro(cyclopenta(c)pyran-7(1H),2'-oxiran)-6 -yl ester, (1S-(1-alpha,6-alpha,7-beta, 7a-alpha))-
- CAS REGISTRY NUMBER :
- 25161-41-5
- LAST UPDATED :
- 199703
- DATA ITEMS CITED :
- 3
- MOLECULAR FORMULA :
- C24-H32-O10
- MOLECULAR WEIGHT :
- 480.56
HEALTH HAZARD DATAACUTE TOXICITY DATA - TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 65 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- USXXAM United States Patent Document. (U.S. Patent Office, Box 9, Washington, DC 20231) Volume(issue)/page/year: #3869476
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 7500 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- USXXAM United States Patent Document. (U.S. Patent Office, Box 9, Washington, DC 20231) Volume(issue)/page/year: #3869476
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 70 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- USXXAM United States Patent Document. (U.S. Patent Office, Box 9, Washington, DC 20231) Volume(issue)/page/year: #3869476
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Synonyms
| Acevaltrate |
| (1S,6S,7R,7aS)-4-(Acetoxymethyl)-1-[(3-methylbutanoyl)oxy]-6,7a-dihydro-1H-spiro[cyclopenta[c]pyran-7,2'-oxiran]-6-yl 3-acetoxy-3-methylbutanoate |
| Acetoxyvaltrate |
| EINECS 246-685-1 |
| 1,7a-Dihydro-1,6-dihydroxyspiro(cyclopenta[c]pyran-7(6H),2'-oxirane)-4-methanol 4-Acetate 1(or 6)-Isovalerate 6(or 1)-(3-Hydroxy-3-methylbutyrate Acetate) |
| Butanoic acid, 3-(acetyloxy)-3-methyl-, (1S,6S,7R,7aS)-4-[(acetyloxy)methyl]-6,7a-dihydro-1-(3-methyl-1-oxobutoxy)spiro[cyclopenta[c]pyran-7(1H),2'-oxiran]-6-yl ester |
| Acevaltratum |
| 3-(Acetyloxy)-3-methylbutanoic acid (1S-(1a,6a,7b,7aa))-4-((Acetyloxy)methyl)-6,7a-dihydro-1-(3-methyl-1-oxobutoxy)spiro(cyclopenta[c]pyran-7(1H),2'-oxiran)-6-yl Ester |
| Acetovaltrate |
| (1S,6S,7R,7aS)-4-[(acetyloxy)methyl]-1-[(3-methylbutanoyl)oxy]-6,7a-dihydro-1H-spiro[cyclopenta[c]pyran-7,2'-oxiran]-6-yl 3-(acetyloxy)-3-methylbutanoate |
