The compound you've described is **[(1S,2R,3S,4S,6R,7R,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[2-(diethylamino)ethylsulfanyl]acetate**, a complex organic molecule with a long and complicated name.
Let's break down the name:
* **[(1S,2R,3S,4S,6R,7R,8R)-... ]**: This part describes the stereochemistry (spatial arrangement) of the molecule. The letters S and R refer to the absolute configuration of chiral centers, indicating the specific 3D arrangement of the atoms around each chiral center.
* **4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl**: This describes the structure of the molecule's core. It tells us that the molecule contains a tetracyclic ring system with a total of 14 carbon atoms. It also mentions the presence of a vinyl group (ethenyl), a hydroxyl group (hydroxy), four methyl groups (tetramethyl), and a ketone group (oxo).
* **2-[2-(diethylamino)ethylsulfanyl]acetate**: This describes the side chain attached to the core molecule. It contains an acetate group (COO-) connected to a sulfur atom, which in turn is linked to a diethylamino group.
**Importance for research:**
Unfortunately, without more context, it's impossible to definitively say why this specific compound is important for research. It's likely a synthetic compound, and its importance might depend on its specific properties and potential applications, which are unknown without further information.
However, we can speculate on potential areas of research interest:
* **Drug discovery:** The complex structure and presence of functional groups suggest that this compound could potentially be a drug candidate. The diethylamino group is commonly found in molecules with pharmacological activity.
* **Materials science:** The unique structure and properties of this compound could be useful for creating new materials. For example, the presence of the tetracyclic ring system might impart interesting mechanical properties.
* **Synthetic chemistry:** The complex synthesis of this compound could be a subject of study in its own right. Researchers might be interested in developing new methods for synthesizing similar complex molecules.
**To understand the true importance of this compound, more information is needed:**
* **The source of the compound:** Was it synthesized by a research group? Where was it found?
* **The research area:** What area of research is this compound relevant to?
* **The specific properties and activity of the compound:** What are its chemical and biological properties? What does it do?
By providing additional context, we can better understand the significance of this compound in research.
ID Source | ID |
---|---|
PubMed CID | 443604 |
CHEMBL ID | 1333965 |
CHEBI ID | 181816 |
SCHEMBL ID | 22744512 |
Synonym |
---|
[(1s,2r,3s,4s,6r,7r,8r)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[2-(diethylamino)ethylsulfanyl]acetate |
CHEBI:181816 |
[(1s,2r,3s,4s,6r,7r,8r)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[2-(diethylamino)ethylsulanyl]acetate |
smr000857095 |
MLS001332637 , |
MLS001332638 |
NCGC00167542-01 |
sr-01000838885 |
SR-01000838885-4 |
HMS2232O20 |
CHEMBL1333965 |
SR-01000838885-3 |
SCHEMBL22744512 |
Class | Description |
---|---|
carboxylic ester | An ester of a carboxylic acid, R(1)C(=O)OR(2), where R(1) = H or organyl and R(2) = organyl. |
carbotricyclic compound | A carbopolyclic compound comprising of three carbocyclic rings. |
cyclic ketone | |
[compound class information is derived from Chemical Entities of Biological Interest (ChEBI), Hastings J, Owen G, Dekker A, Ennis M, Kale N, Muthukrishnan V, Turner S, Swainston N, Mendes P, Steinbeck C. (2016). ChEBI in 2016: Improved services and an expanding collection of metabolites. Nucleic Acids Res] |
Protein | Taxonomy | Measurement | Average (µ) | Min (ref.) | Avg (ref.) | Max (ref.) | Bioassay(s) |
---|---|---|---|---|---|---|---|
Chain A, Beta-lactamase | Escherichia coli K-12 | Potency | 5.6234 | 0.0447 | 17.8581 | 100.0000 | AID485294 |
TDP1 protein | Homo sapiens (human) | Potency | 4.0414 | 0.0008 | 11.3822 | 44.6684 | AID686978; AID686979 |
importin subunit beta-1 isoform 1 | Homo sapiens (human) | Potency | 112.2020 | 5.8048 | 36.1306 | 65.1308 | AID540263 |
snurportin-1 | Homo sapiens (human) | Potency | 112.2020 | 5.8048 | 36.1306 | 65.1308 | AID540263 |
geminin | Homo sapiens (human) | Potency | 35.4813 | 0.0046 | 11.3741 | 33.4983 | AID624297 |
Rap guanine nucleotide exchange factor 4 | Homo sapiens (human) | Potency | 19.9526 | 3.9811 | 46.7448 | 112.2020 | AID720708 |
[prepared from compound, protein, and bioassay information from National Library of Medicine (NLM), extracted Dec-2023] |
Protein | Taxonomy | Measurement | Average | Min (ref.) | Avg (ref.) | Max (ref.) | Bioassay(s) |
---|---|---|---|---|---|---|---|
hepatocyte nuclear factor 4-alpha isoform 2 | Homo sapiens (human) | IC50 (µMol) | 39.8410 | 1.4170 | 5.0866 | 7.8660 | AID651760 |
perilipin-5 | Homo sapiens (human) | IC50 (µMol) | 6.2360 | 0.9850 | 3.4565 | 9.4680 | AID651759; AID651761 |
perilipin-1 | Homo sapiens (human) | IC50 (µMol) | 15.2770 | 0.9250 | 3.3033 | 9.6190 | AID651766 |
1-acylglycerol-3-phosphate O-acyltransferase ABHD5 isoform a | Homo sapiens (human) | IC50 (µMol) | 9.2497 | 0.9250 | 3.5828 | 9.6190 | AID651759; AID651761; AID651766 |
[prepared from compound, protein, and bioassay information from National Library of Medicine (NLM), extracted Dec-2023] |
Protein | Taxonomy | Measurement | Average | Min (ref.) | Avg (ref.) | Max (ref.) | Bioassay(s) |
---|---|---|---|---|---|---|---|
streptokinase A precursor | Streptococcus pyogenes M1 GAS | EC50 (µMol) | 0.0600 | 0.0600 | 8.9128 | 130.5170 | AID1902 |
[prepared from compound, protein, and bioassay information from National Library of Medicine (NLM), extracted Dec-2023] |
Process | via Protein(s) | Taxonomy |
---|---|---|
guanyl-nucleotide exchange factor activity | Rap guanine nucleotide exchange factor 4 | Homo sapiens (human) |
protein binding | Rap guanine nucleotide exchange factor 4 | Homo sapiens (human) |
cAMP binding | Rap guanine nucleotide exchange factor 4 | Homo sapiens (human) |
protein-macromolecule adaptor activity | Rap guanine nucleotide exchange factor 4 | Homo sapiens (human) |
small GTPase binding | Rap guanine nucleotide exchange factor 4 | Homo sapiens (human) |
[Information is prepared from geneontology information from the June-17-2024 release] |
Process | via Protein(s) | Taxonomy |
---|---|---|
cytosol | Rap guanine nucleotide exchange factor 4 | Homo sapiens (human) |
plasma membrane | Rap guanine nucleotide exchange factor 4 | Homo sapiens (human) |
membrane | Rap guanine nucleotide exchange factor 4 | Homo sapiens (human) |
hippocampal mossy fiber to CA3 synapse | Rap guanine nucleotide exchange factor 4 | Homo sapiens (human) |
plasma membrane | Rap guanine nucleotide exchange factor 4 | Homo sapiens (human) |
[Information is prepared from geneontology information from the June-17-2024 release] |
Assay ID | Title | Year | Journal | Article |
---|---|---|---|---|
AID588497 | High-throughput multiplex microsphere screening for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain F protease, MLPCN compound set | 2010 | Current protocols in cytometry, Oct, Volume: Chapter 13 | Microsphere-based flow cytometry protease assays for use in protease activity detection and high-throughput screening. |
AID588497 | High-throughput multiplex microsphere screening for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain F protease, MLPCN compound set | 2006 | Cytometry. Part A : the journal of the International Society for Analytical Cytology, May, Volume: 69, Issue:5 | Microsphere-based protease assays and screening application for lethal factor and factor Xa. |
AID588497 | High-throughput multiplex microsphere screening for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain F protease, MLPCN compound set | 2010 | Assay and drug development technologies, Feb, Volume: 8, Issue:1 | High-throughput multiplex flow cytometry screening for botulinum neurotoxin type a light chain protease inhibitors. |
AID588501 | High-throughput multiplex microsphere screening for inhibitors of toxin protease, specifically Lethal Factor Protease, MLPCN compound set | 2010 | Current protocols in cytometry, Oct, Volume: Chapter 13 | Microsphere-based flow cytometry protease assays for use in protease activity detection and high-throughput screening. |
AID588501 | High-throughput multiplex microsphere screening for inhibitors of toxin protease, specifically Lethal Factor Protease, MLPCN compound set | 2006 | Cytometry. Part A : the journal of the International Society for Analytical Cytology, May, Volume: 69, Issue:5 | Microsphere-based protease assays and screening application for lethal factor and factor Xa. |
AID588501 | High-throughput multiplex microsphere screening for inhibitors of toxin protease, specifically Lethal Factor Protease, MLPCN compound set | 2010 | Assay and drug development technologies, Feb, Volume: 8, Issue:1 | High-throughput multiplex flow cytometry screening for botulinum neurotoxin type a light chain protease inhibitors. |
AID1745845 | Primary qHTS for Inhibitors of ATXN expression | |||
AID504810 | Antagonists of the Thyroid Stimulating Hormone Receptor: HTS campaign | 2010 | Endocrinology, Jul, Volume: 151, Issue:7 | A small molecule inverse agonist for the human thyroid-stimulating hormone receptor. |
AID504812 | Inverse Agonists of the Thyroid Stimulating Hormone Receptor: HTS campaign | 2010 | Endocrinology, Jul, Volume: 151, Issue:7 | A small molecule inverse agonist for the human thyroid-stimulating hormone receptor. |
AID588499 | High-throughput multiplex microsphere screening for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain A protease, MLPCN compound set | 2010 | Current protocols in cytometry, Oct, Volume: Chapter 13 | Microsphere-based flow cytometry protease assays for use in protease activity detection and high-throughput screening. |
AID588499 | High-throughput multiplex microsphere screening for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain A protease, MLPCN compound set | 2006 | Cytometry. Part A : the journal of the International Society for Analytical Cytology, May, Volume: 69, Issue:5 | Microsphere-based protease assays and screening application for lethal factor and factor Xa. |
AID588499 | High-throughput multiplex microsphere screening for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain A protease, MLPCN compound set | 2010 | Assay and drug development technologies, Feb, Volume: 8, Issue:1 | High-throughput multiplex flow cytometry screening for botulinum neurotoxin type a light chain protease inhibitors. |
AID651635 | Viability Counterscreen for Primary qHTS for Inhibitors of ATXN expression | |||
AID504749 | qHTS profiling for inhibitors of Plasmodium falciparum proliferation | 2011 | Science (New York, N.Y.), Aug-05, Volume: 333, Issue:6043 | Chemical genomic profiling for antimalarial therapies, response signatures, and molecular targets. |
[information is prepared from bioassay data collected from National Library of Medicine (NLM), extracted Dec-2023] |
Timeframe | Studies, This Drug (%) | All Drugs % |
---|---|---|
pre-1990 | 0 (0.00) | 18.7374 |
1990's | 0 (0.00) | 18.2507 |
2000's | 1 (16.67) | 29.6817 |
2010's | 4 (66.67) | 24.3611 |
2020's | 1 (16.67) | 2.80 |
[information is prepared from research data collected from National Library of Medicine (NLM), extracted Dec-2023] |
According to the monthly volume, diversity, and competition of internet searches for this compound, as well the volume and growth of publications, there is estimated to be weak demand-to-supply ratio for research on this compound.
| This Compound (12.35) All Compounds (24.57) |
Publication Type | This drug (%) | All Drugs (%) |
---|---|---|
Trials | 0 (0.00%) | 5.53% |
Reviews | 0 (0.00%) | 6.00% |
Case Studies | 0 (0.00%) | 4.05% |
Observational | 0 (0.00%) | 0.25% |
Other | 6 (100.00%) | 84.16% |
[information is prepared from research data collected from National Library of Medicine (NLM), extracted Dec-2023] |