deoxyaconitine
Modify Date: 2026-08-06 09:48:17
deoxyaconitine structure
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Common Name | deoxyaconitine | ||
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| CAS Number | 3175-95-9 | Molecular Weight | 629.738 | |
| Density | 1.3±0.1 g/cm3 | Boiling Point | 680.6±55.0 °C at 760 mmHg | |
| Molecular Formula | C34H47NO10 | Melting Point | 177-180℃ | |
| MSDS | N/A | Flash Point | 365.4±31.5 °C | |
Use of deoxyaconitine3-Deoxyaconitine is a diterpenoid alkaloid, isolated from Aconitum Carmichaeli Debx.[1]. |
| Name | 3-Deoxyaconitine |
|---|---|
| Synonym | More Synonyms |
| Description | 3-Deoxyaconitine is a diterpenoid alkaloid, isolated from Aconitum Carmichaeli Debx.[1]. |
|---|---|
| Related Catalog | |
| References |
| Density | 1.3±0.1 g/cm3 |
|---|---|
| Boiling Point | 680.6±55.0 °C at 760 mmHg |
| Melting Point | 177-180℃ |
| Molecular Formula | C34H47NO10 |
| Molecular Weight | 629.738 |
| Flash Point | 365.4±31.5 °C |
| Exact Mass | 629.320007 |
| PSA | 133.22000 |
| LogP | 1.45 |
| Vapour Pressure | 0.0±2.2 mmHg at 25°C |
| Index of Refraction | 1.603 |
| InChIKey | PHASMOUKYDUAOZ-KVOICKMLSA-N |
| SMILES | CCN1CC2(COC)CCC(OC)C34C5CC6(O)C(OC)C(O)C(OC(C)=O)(C5C6OC(=O)c5ccccc5)C(C(OC)C23)C14 |
CHEMICAL IDENTIFICATION
HEALTH HAZARD DATAACUTE TOXICITY DATA
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Name: Antiproliferative activity against human A549 cells by sulforhodamine B assay
Source: ChEMBL
Target: A549
External Id: CHEMBL3406313
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Name: Growth inhibition of human A172 cells after 6 days
Source: ChEMBL
Target: NON-PROTEIN TARGET
External Id: CHEMBL943164
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Name: Antiproliferative activity against multidrug-resistant P-gp expressing human KBVIN ce...
Source: ChEMBL
Target: NON-PROTEIN TARGET
External Id: CHEMBL3406316
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Name: Selectivity ratio of GI50 for human KB cells to GI50 for multidrug-resistant P-gp exp...
Source: ChEMBL
Target: N/A
External Id: CHEMBL3406317
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Name: Antiproliferative activity against human DU145 cells by sulforhodamine B assay
Source: ChEMBL
Target: DU-145
External Id: CHEMBL3406314
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Name: Antiproliferative activity against human KB cells by sulforhodamine B assay
Source: ChEMBL
Target: KB
External Id: CHEMBL3406315
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1
| Aconitine,deoxy |
| (1α,6α,14α,15α,16β)-8-Acetoxy-20-ethyl-13,15-dihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl benzoate |
| deoxyaconitine |