Introduction：Basic information about CAS 18296-45-2|Didrovaltrate, including its chemical name, molecular formula, synonyms, physicochemical properties, and safety information, etc.
| Common Name | Didrovaltrate |
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| CAS Number | 18296-45-2 | Molecular Weight | 424.485 |
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| Density | 1.2±0.1 g/cm3 | Boiling Point | 507.5±50.0 °C at 760 mmHg |
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| Molecular Formula | C22H32O8 | Melting Point | 63-64℃ |
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| MSDS | / | Flash Point | 217.7±30.2 °C |
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Names
| Name | [(1S,4aS,6S,7R,7aS)-6-acetyloxy-1-(3-methylbutanoyloxy)spiro[4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-4-yl]methyl 3-methylbutanoate |
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| Synonym | More Synonyms |
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Didrovaltrate BiologicalActivity
| Description | Didrovaltrate (Didrovaltratum), isolated from the roots of Valeriana wallichii D.C, is a cytotoxic and antitumor agent[1]. |
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| Related Catalog | Research Areas >>CancerSignaling Pathways >>Others >>Others |
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| References | [1]. Bounthanh C, et al. Valepotriates, a new class of cytotoxic and antitumor agents. Planta Med. 1981;41(1):21-28. |
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Chemical & Physical Properties
| Density | 1.2±0.1 g/cm3 |
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| Boiling Point | 507.5±50.0 °C at 760 mmHg |
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| Melting Point | 63-64℃ |
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| Molecular Formula | C22H32O8 |
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| Molecular Weight | 424.485 |
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| Flash Point | 217.7±30.2 °C |
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| Exact Mass | 424.209717 |
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| PSA | 100.66000 |
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| LogP | 2.07 |
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| Vapour Pressure | 0.0±1.3 mmHg at 25°C |
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| Index of Refraction | 1.517 |
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| InChIKey | PHHROXLDZHUIGO-PNBTUHDLSA-N |
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| SMILES | CC(=O)OC1CC2C(COC(=O)CC(C)C)=COC(OC(=O)CC(C)C)C2C12CO2 |
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Toxicological Information
CHEMICAL IDENTIFICATION - RTECS NUMBER :
- EK7902800
- CHEMICAL NAME :
- Butanoic acid, 3-methyl-, 6-(acetyloxy)-4a,5,6,7a-tetrahydro-4-((3-methyl-1-oxo butoxy) methyl)spiro(cyclopenta(c)pyran-7(1H),2'-oxiran)-1-yl ester, (1S-(1-alpha,4a-alpha,6-alpha, 7-beta,7a-alpha))-
- CAS REGISTRY NUMBER :
- 18296-45-2
- LAST UPDATED :
- 199612
- DATA ITEMS CITED :
- 2
- MOLECULAR FORMULA :
- C22-H32-O8
- MOLECULAR WEIGHT :
- 424.54
HEALTH HAZARD DATAACUTE TOXICITY DATA - TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 123 mg/kg
- TOXIC EFFECTS :
- Behavioral - changes in motor activity (specific assay)
MUTATION DATA - TYPE OF TEST :
- Mutation test systems - not otherwise specified
- TEST SYSTEM :
- Bacteria - Escherichia coli
- DOSE/DURATION :
- 100 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
| Didrovaltrate |
| Dihydroisovalepotriate |
| Isovalepotriate,dihydro |
| Isovaltrate,dihydro |
| Butanoic acid, 3-methyl-, (1S,4aS,6S,7R,7aS)-6-(acetyloxy)-4a,5,6,7a-tetrahydro-4-[(3-methyl-1-oxobutoxy)methyl]spiro[cyclopenta[c]pyran-7(1H),2'-oxiran]-1-yl ester |
| Dihydroisovaltratum |
| Dihydroisovaltrate |
| Dihydrovaltrate |
| (1S,4aS,6S,7R,7aS)-6-Acetoxy-4-{[(3-methylbutanoyl)oxy]methyl}-4a,5,6,7a-tetrahydro-1H-spiro[cyclopenta[c]pyran-7,2'-oxiran]-1-yl 3-methylbutanoate |
| (1S,4aS,6S,7R,7aS)-6-(acetyloxy)-4-{[(3-methylbutanoyl)oxy]methyl}-4a,5,6,7a-tetrahydro-1H-spiro[cyclopenta[c]pyran-7,2'-oxiran]-1-yl 3-methylbutanoate |
| Didrovaltratum |
