The compound you've described, **[(10R,13S,17R)-17-Ethynyl-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate**, is a synthetic steroid derivative. Its chemical structure is complex, but here's a breakdown:
* **(10R, 13S, 17R)** refers to the stereochemistry (spatial arrangement) of the molecule. These are specific configurations around chiral centers, which are carbon atoms with four different substituents.
* **17-Ethynyl** means there is an ethynyl group (-C≡CH) attached to the 17th carbon atom.
* **13-Methyl** indicates a methyl group (-CH3) is attached to the 13th carbon atom.
* **3-oxo** signifies a ketone group (=O) is present at the 3rd carbon atom.
* **1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren** is the core steroid skeleton, a complex ring system with 17 carbon atoms.
* **-17-yl] acetate** indicates an acetate group (-OCOCH3) is attached to the 17th carbon atom.
**Why it's important for research:**
This specific steroid derivative is likely investigated due to its potential for pharmaceutical applications. Steroids are known to influence various physiological processes, including hormone regulation, inflammation, and cellular growth. Here's why this compound might be interesting:
* **Ethynyl group:** This group is often found in steroid-based contraceptives and can potentially modulate hormone activity.
* **Methyl group:** Methyl groups can modify a molecule's binding affinity to receptors, potentially altering its biological activity.
* **Acetate group:** The acetate group can enhance a molecule's bioavailability (how easily it can reach its target in the body) and stability.
**Potential research areas:**
This compound could be investigated for its potential roles in:
* **Contraceptive development:** As a modified steroid, it could potentially act as a contraceptive agent.
* **Anti-inflammatory therapy:** Steroids are well-known for their anti-inflammatory effects, and this derivative could potentially be a novel anti-inflammatory drug.
* **Hormone therapy:** Modification of the steroid structure could lead to a compound that interacts with specific hormone receptors, potentially treating conditions like hormone deficiencies or imbalances.
* **Cancer treatment:** Steroid-based compounds are sometimes used in cancer treatment, and this derivative could be explored for its potential in fighting cancer cells.
**Important Note:** This is a highly specific and potentially synthetic compound. Without further context or specific research papers referencing this exact compound, it's challenging to determine its exact research purpose. However, based on its structural features, it likely holds promise for exploring various pharmaceutical applications related to steroids.
ID Source | ID |
---|---|
PubMed CID | 5702094 |
CHEMBL ID | 1357114 |
CHEBI ID | 181680 |
SCHEMBL ID | 14360522 |
Synonym |
---|
[(10r,13s,17r)-17-ethynyl-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate |
CHEBI:181680 |
DIVK1C_000150 |
KBIO1_000150 |
SPECTRUM_000461 |
NCGC00178818-01 |
IDI1_000150 |
BSPBIO_002103 |
KBIOSS_000941 |
KBIO2_006077 |
KBIO2_003509 |
KBIOGR_000639 |
KBIO3_001603 |
KBIO2_000941 |
SPECTRUM2_001063 |
SPBIO_001046 |
SPECTRUM4_000080 |
SPECTRUM3_000522 |
NINDS_000150 |
SPECTRUM1500438 |
SPECTRUM5_001238 |
MLS001304004 , |
smr000718763 |
HMS2091J12 |
HMS500H12 |
HMS1920B12 |
CHEMBL1357114 |
A828876 |
nsc757248 |
nsc-757248 |
pharmakon1600-01500438 |
HMS2232M22 |
CCG-39690 |
AB00052057-05 |
SCHEMBL14360522 |
AB00052057_07 |
AKOS030488694 |
sr-01000837509 |
SR-01000837509-2 |
SBI-0051462.P003 |
npd5721 |
STL557820 |
(8xi,9xi,14xi,17beta)-17-ethynyl-3-oxoestr-4-en-17-yl acetate |
BRD-A09349126-001-06-5 |
NCGC00178818-02 |
Class | Description |
---|---|
steroid ester | |
[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, Ferritin light chain | Equus caballus (horse) | Potency | 25.1189 | 5.6234 | 17.2929 | 31.6228 | AID485281 |
TDP1 protein | Homo sapiens (human) | Potency | 23.1093 | 0.0008 | 11.3822 | 44.6684 | AID686978; AID686979 |
TSHR protein | Homo sapiens (human) | Potency | 13.4591 | 0.3381 | 19.0466 | 37.9330 | AID602292 |
nonstructural protein 1 | Influenza A virus (A/WSN/1933(H1N1)) | Potency | 10.0000 | 0.2818 | 9.7212 | 35.4813 | AID2326 |
parathyroid hormone/parathyroid hormone-related peptide receptor precursor | Homo sapiens (human) | Potency | 44.6684 | 3.5481 | 19.5427 | 44.6684 | AID743266 |
Rap guanine nucleotide exchange factor 4 | Homo sapiens (human) | Potency | 28.1838 | 3.9811 | 46.7448 | 112.2020 | AID720708 |
[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 |
---|---|---|---|---|
AID1159607 | Screen for inhibitors of RMI FANCM (MM2) intereaction | 2016 | Journal of biomolecular screening, Jul, Volume: 21, Issue:6 | A High-Throughput Screening Strategy to Identify Protein-Protein Interaction Inhibitors That Block the Fanconi Anemia DNA Repair Pathway. |
AID1745845 | Primary qHTS for Inhibitors of ATXN expression | |||
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. |
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. |
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. |
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. |
AID651635 | Viability Counterscreen for Primary qHTS for Inhibitors of ATXN expression | |||
AID588519 | A screen for compounds that inhibit viral RNA polymerase binding and polymerization activities | 2011 | Antiviral research, Sep, Volume: 91, Issue:3 | High-throughput screening identification of poliovirus RNA-dependent RNA polymerase inhibitors. |
AID540299 | A screen for compounds that inhibit the MenB enzyme of Mycobacterium tuberculosis | 2010 | Bioorganic & medicinal chemistry letters, Nov-01, Volume: 20, Issue:21 | Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. |
[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 (12.50) | 29.6817 |
2010's | 6 (75.00) | 24.3611 |
2020's | 1 (12.50) | 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 (12.15) 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 | 8 (100.00%) | 84.16% |
[information is prepared from research data collected from National Library of Medicine (NLM), extracted Dec-2023] |