Introduction：Basic information about CAS 18296-44-1|Valepotriate, including its chemical name, molecular formula, synonyms, physicochemical properties, and safety information, etc.
| Common Name | Valepotriate |
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| CAS Number | 18296-44-1 | Molecular Weight | 422.469 |
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| Density | 1.2±0.1 g/cm3 | Boiling Point | 525.9±50.0 °C at 760 mmHg |
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| Molecular Formula | C22H30O8 | Melting Point | / |
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| MSDS | / | Flash Point | 226.5±30.2 °C |
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Names
| Name | Valtrate |
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| Synonym | More Synonyms |
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Valepotriate BiologicalActivity
| Description | Valepotriate, isolated from Valeriana jatamansi Jones, has anti-epileptic and anti-cancer activities[1][2]. |
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| Related Catalog | Research Areas >>CancerSignaling Pathways >>Others >>OthersResearch Areas >>Neurological Disease |
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| In Vivo | Valepotriate showed significant anti-epileptic activity against MES- and PTZ-induced epilepsy at doses of 5, 10, and 20 mg/kg, and ED50 values for MES- and PTZ-induced epilepsy were 7.84 and 7.19 mg/kg, respectively. Furthermore, valepotriate (10 and 20 mg/kg) can significantly prolong sleeping time and shorten the latency time on the pentobarbital sodium-induced sleeping time test. Furthermore, valepotriate (5, 10, and 20 mg/kg) could significantly up-regulate the expression of GABAA, GAD65, and Bcl-2 and down-regulate the expression of caspase-3, but had no significant effect on the expression of GABAB[2]. |
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| References | [1]. Yan YY, et al. A novel derivative of valepotriate inhibits the PI3K/AKT pathway and causes Noxa-dependent apoptosis in human pancreatic cancer cells. Acta Pharmacol Sin. 2020 Feb 11. [2]. Wu A, et al. Anti-epileptic Effects of Valepotriate Isolated from Valeriana jatamansi Jones and Its Possible Mechanisms. Pharmacogn Mag. 2017 Jul-Sep;13(51):512-516. |
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Chemical & Physical Properties
| Density | 1.2±0.1 g/cm3 |
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| Boiling Point | 525.9±50.0 °C at 760 mmHg |
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| Molecular Formula | C22H30O8 |
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| Molecular Weight | 422.469 |
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| Flash Point | 226.5±30.2 °C |
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| Exact Mass | 422.194061 |
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| PSA | 100.66000 |
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| LogP | 2.36 |
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| Vapour Pressure | 0.0±1.4 mmHg at 25°C |
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| Index of Refraction | 1.528 |
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| InChIKey | BDIAUFOIMFAIPU-KVJIRVJXSA-N |
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| SMILES | CC(=O)OCC1=COC(OC(=O)CC(C)C)C2C1=CC(OC(=O)CC(C)C)C21CO1 |
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Toxicological Information
CHEMICAL IDENTIFICATION - RTECS NUMBER :
- EK7902000
- CHEMICAL NAME :
- Butanoic acid, 3-methyl-, 4-((acetyloxy)methyl)-6,7a-dihydrospiro(cyclopenta(c) pyran- 7(1H),2'-oxirane)-1,6-diyl ester, (1S-(1-alpha,6-alpha,7-beta,7a-alpha))-
- CAS REGISTRY NUMBER :
- 18296-44-1
- LAST UPDATED :
- 198809
- DATA ITEMS CITED :
- 2
- MOLECULAR FORMULA :
- C22-H30-O8
- MOLECULAR WEIGHT :
- 422.52
HEALTH HAZARD DATAACUTE TOXICITY DATA - TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 60 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
MUTATION DATA - TYPE OF TEST :
- Mutation test systems - not otherwise specified
- TEST SYSTEM :
- Bacteria - Escherichia coli
- DOSE/DURATION :
- 50 nmol/L
- REFERENCE :
- MUREAV Mutation Research. (Elsevier Science Pub. B.V., POB 211, 1000 AE Amsterdam, Netherlands) V.1- 1964- Volume(issue)/page/year: 203,81,1988
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Safety Information
Synonyms
| Butanoic acid, 3-methyl-, (1S,6S,7R,7aS)-4-[(acetyloxy)methyl]-6,7a-dihydrospiro[cyclopenta[c]pyran-7(1H),2'-oxirane]-1,6-diyl ester |
| (1S,6S,7R,7aS)-4-(Acetoxymethyl)-6,7a-dihydro-1H-spiro[cyclopenta[c]pyran-7,2'-oxirane]-1,6-diyl bis(3-methylbutanoate) |
| tolterodine |
| Baldrisedon |
| (1S-(1a,6a,7b,7aa))-3-Methylbutanoic Acid 4-((Acetyloxy)methyl)-6,7a-dihydrospiro(cyclopenta[c]pyran-7(1H),2'-oxirane)-1,6-diyl Ester |
| (1S,6S,7R,7aS)-4-[(acetyloxy)methyl]-6,7a-dihydro-1H-spiro[cyclopenta[c]pyran-7,2'-oxirane]-1,6-diyl bis(3-methylbutanoate) |
| valepotriate |
| ValtratuM |
| Halazuchrome B |
| ValepotriatuM |
| EINECS 242-174-2 |
