| Targets |
Specific target information for Daturametelin I is not provided in the search results. As a steroid compound isolated from Datura species, it may have biological activities associated with withanolide-type steroids, which are known for anti-inflammatory, anticancer, and neuroprotective properties. However, its precise molecular target has not been identified. The compound belongs to the class of steroids and is classified under "Others" as a target [18L27].
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|---|---|
| ln Vitro |
Specific in vitro activity data for Daturametelin I is not provided in the search results. As a steroid isolated from Datura, it may possess various biological activities including cytotoxic, anti-inflammatory, or immunomodulatory effects. However, no IC50 values, EC50 values, or detailed bioactivity data are reported. The compound is primarily used as an analytical reference standard for natural product research.
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| ln Vivo |
Specific in vivo activity data for Daturametelin I is not provided in the search results. The compound has not been reported to be administered in animal models for efficacy studies. It is used as a research chemical for natural product isolation and characterization, not as a therapeutic agent. Its in vivo pharmacological profile remains uncharacterized.
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| Enzyme Assay |
Not applicable. Daturametelin I is not used in cell-free binding assays. It is a natural product reference standard used in analytical chemistry for quality control and natural product research. Its characterization involves standard analytical methods such as HPLC, NMR, and MS to confirm identity and purity, not biological binding studies. The compound is stored as a powder at -20degC [18L14-L16].
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| Cell Assay |
Not applicable. Daturametelin I is a natural product standard used primarily in analytical chemistry, not for cell-based bioactivity assays. It is used as a reference standard for the quantification of withanolide-type steroids in plant extracts. If cytotoxicity studies were to be performed, a general protocol would involve treating cancer cell lines with varying concentrations. However, no such data is reported.
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| Animal Protocol |
Not applicable. Daturametelin I is not used in animal studies as a test article. It is a reference standard for analytical applications. Any in vivo studies would involve the quantification of this compound in biological samples using the standard as a calibrator.
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| ADME/Pharmacokinetics |
Specific pharmacokinetic data for Daturametelin I is not available. As a steroid glycoside with a molecular weight of 616.74 g/mol and multiple sugar residues (evident from the formula and IUPAC name showing oxan-2-yl (sugar) groups), it is expected to have poor oral bioavailability due to high polarity and susceptibility to deglycosylation by gut microbiota.
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| Toxicity/Toxicokinetics |
Specific toxicology data for Daturametelin I is not available. As a steroid isolated from Datura plants, which contain toxic tropane alkaloids, the compound itself may not be toxic. However, caution should be exercised when handling any Datura-derived compound. Standard laboratory safety precautions for handling organic compounds should be followed.
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| Additional Infomation |
Daturametelin I is a steroid compound isolated from the herbs of Datura species, particularly Datura tatula (white datura) [18L29-L30][18L14-L16]. Datura has been used in traditional medicine and as a hallucinogen due to its tropane alkaloid content (scopolamine, atropine, hyoscyamine). However, Daturametelin I is not an alkaloid but a withanolide-type steroid, as indicated by its complex structure with a steroid skeleton, multiple hydroxyl groups, an alpha,beta-unsaturated lactone, and a sugar unit [18L4-L9]. Withanolides are known for their anti-inflammatory, anticancer, and neuroprotective properties. The compound is primarily used as an analytical reference standard for the quality control of Datura-containing herbal products. It is for research use only and is not an approved drug.
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| Exact Mass |
616.325
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|---|---|
| CAS # |
904667-65-8
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| PubChem CID |
91895479
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| Appearance |
Typically exists as solids at room temperature
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| Density |
1.4±0.1 g/cm3
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| Boiling Point |
828.8±65.0 °C at 760 mmHg
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| Flash Point |
261.6±27.8 °C
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| Vapour Pressure |
0.0±0.6 mmHg at 25°C
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| Index of Refraction |
1.615
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| LogP |
1.56
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| Hydrogen Bond Donor Count |
5
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| Hydrogen Bond Acceptor Count |
10
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| Rotatable Bond Count |
6
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| Heavy Atom Count |
44
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| Complexity |
1260
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| Defined Atom Stereocenter Count |
14
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| InChi Key |
ZKPXDCPRHDFPTL-UWOSJZGMSA-N
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| InChi Code |
InChI=1S/C34H48O10/c1-16-12-24(43-31(41)19(16)15-42-32-30(40)29(39)28(38)25(14-35)44-32)17(2)20-8-9-21-27-22(10-11-33(20,21)3)34(4)18(13-23(27)36)6-5-7-26(34)37/h5-6,13,17,20-25,27-30,32,35-36,38-40H,7-12,14-15H2,1-4H3/t17-,20+,21-,22-,23+,24+,25+,27-,28+,29-,30+,32+,33+,34-/m0/s1
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| Chemical Name |
(2R)-2-[(1S)-1-[(7S,8S,9S,10R,13R,14S,17R)-7-hydroxy-10,13-dimethyl-1-oxo-2,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-4-methyl-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydropyran-6-one
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| Synonyms |
White Mandragora
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| HS Tariff Code |
2934.99.9001
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| Storage |
Powder -20°C 3 years 4°C 2 years In solvent -80°C 6 months -20°C 1 month |
| Shipping Condition |
Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs)
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| Solubility (In Vitro) |
May dissolve in DMSO (in most cases), if not, try other solvents such as H2O, Ethanol, or DMF with a minute amount of products to avoid loss of samples
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|---|---|
| Solubility (In Vivo) |
Note: Listed below are some common formulations that may be used to formulate products with low water solubility (e.g. < 1 mg/mL), you may test these formulations using a minute amount of products to avoid loss of samples.
Injection Formulations
Injection Formulation 1: DMSO : Tween 80： Saline = 10 : 5 : 85 (i.e. 100 μL DMSO stock solution → 50 μL Tween 80 → 850 μL Saline)(e.g. IP/IV/IM/SC) *Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH ₂ O to obtain a clear solution. Injection Formulation 2: DMSO : PEG300 ：Tween 80 : Saline = 10 : 40 : 5 : 45 (i.e. 100 μL DMSO → 400 μLPEG300 → 50 μL Tween 80 → 450 μL Saline) Injection Formulation 3: DMSO : Corn oil = 10 : 90 (i.e. 100 μL DMSO → 900 μL Corn oil) Example: Take the Injection Formulation 3 (DMSO : Corn oil = 10 : 90) as an example, if 1 mL of 2.5 mg/mL working solution is to be prepared, you can take 100 μL 25 mg/mL DMSO stock solution and add to 900 μL corn oil, mix well to obtain a clear or suspension solution (2.5 mg/mL, ready for use in animals). View More
Injection Formulation 4: DMSO : 20% SBE-β-CD in saline = 10 : 90 [i.e. 100 μL DMSO → 900 μL (20% SBE-β-CD in saline)] Oral Formulations
Oral Formulation 1: Suspend in 0.5% CMC Na (carboxymethylcellulose sodium) Oral Formulation 2: Suspend in 0.5% Carboxymethyl cellulose Example: Take the Oral Formulation 1 (Suspend in 0.5% CMC Na) as an example, if 100 mL of 2.5 mg/mL working solution is to be prepared, you can first prepare 0.5% CMC Na solution by measuring 0.5 g CMC Na and dissolve it in 100 mL ddH2O to obtain a clear solution; then add 250 mg of the product to 100 mL 0.5% CMC Na solution, to make the suspension solution (2.5 mg/mL, ready for use in animals). View More
Oral Formulation 3: Dissolved in PEG400 (Please use freshly prepared in vivo formulations for optimal results.) |
Calculation results
Working concentration： mg/mL；
Method for preparing DMSO stock solution： mg drug pre-dissolved in μL DMSO (stock solution concentration mg/mL). Please contact us first if the concentration exceeds the DMSO solubility of the batch of drug.
Method for preparing in vivo formulation:：Take μL DMSO stock solution, next add μL PEG300, mix and clarify, next addμL Tween 80, mix and clarify, next add μL ddH2O，mix and clarify.
(1) Please be sure that the solution is clear before the addition of next solvent. Dissolution methods like vortex, ultrasound or warming and heat may be used to aid dissolving.
(2) Be sure to add the solvent(s) in order.
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