[(2R,4R,5R,8R)-2-[(Z)-1-chlorohex-3-en-5-ynyl]-8-ethyl-4-hydroxy-3,4,5,8-tetrahydro-2H-oxocin-5-yl] acetate
| Internal ID | bc84f46e-f010-492d-9053-7862535d83d9 |
| Taxonomy | Organoheterocyclic compounds > Oxocins |
| IUPAC Name | [(2R,4R,5R,8R)-2-[(Z)-1-chlorohex-3-en-5-ynyl]-8-ethyl-4-hydroxy-3,4,5,8-tetrahydro-2H-oxocin-5-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H23ClO4/c1-4-6-7-8-14(18)17-11-15(20)16(21-12(3)19)10-9-13(5-2)22-17/h1,6-7,9-10,13-17,20H,5,8,11H2,2-3H3/b7-6-,10-9?/t13-,14?,15-,16-,17-/m1/s1 |
| InChI Key | HDYZHQCPGQNLNH-YEXOBJAXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H23ClO4 |
| Molecular Weight | 326.80 g/mol |
| Exact Mass | 326.1284869 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 2.59 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of [(2R,4R,5R,8R)-2-[(Z)-1-chlorohex-3-en-5-ynyl]-8-ethyl-4-hydroxy-3,4,5,8-tetrahydro-2H-oxocin-5-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/14626480-83ec-11ee-984e-71916559f6e7.jpg "2D Structure of [(2R,4R,5R,8R)-2-[(Z)-1-chlorohex-3-en-5-ynyl]-8-ethyl-4-hydroxy-3,4,5,8-tetrahydro-2H-oxocin-5-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9846 | 98.46% |
| Caco-2 | - | 0.5448 | 54.48% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.6398 | 63.98% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8450 | 84.50% |
| OATP1B3 inhibitior | + | 0.9329 | 93.29% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.7245 | 72.45% |
| P-glycoprotein inhibitior | - | 0.8449 | 84.49% |
| P-glycoprotein substrate | - | 0.7081 | 70.81% |
| CYP3A4 substrate | + | 0.6223 | 62.23% |
| CYP2C9 substrate | - | 0.8289 | 82.89% |
| CYP2D6 substrate | - | 0.8658 | 86.58% |
| CYP3A4 inhibition | - | 0.6612 | 66.12% |
| CYP2C9 inhibition | - | 0.9072 | 90.72% |
| CYP2C19 inhibition | - | 0.6857 | 68.57% |
| CYP2D6 inhibition | - | 0.9196 | 91.96% |
| CYP1A2 inhibition | - | 0.8390 | 83.90% |
| CYP2C8 inhibition | - | 0.6918 | 69.18% |
| CYP inhibitory promiscuity | - | 0.8509 | 85.09% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7083 | 70.83% |
| Carcinogenicity (trinary) | Non-required | 0.5129 | 51.29% |
| Eye corrosion | - | 0.9390 | 93.90% |
| Eye irritation | - | 0.9981 | 99.81% |
| Skin irritation | - | 0.6684 | 66.84% |
| Skin corrosion | - | 0.8309 | 83.09% |
| Ames mutagenesis | + | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7030 | 70.30% |
| Micronuclear | - | 0.6326 | 63.26% |
| Hepatotoxicity | + | 0.5554 | 55.54% |
| skin sensitisation | - | 0.6377 | 63.77% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | - | 0.5000 | 50.00% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.5233 | 52.33% |
| Acute Oral Toxicity (c) | III | 0.4542 | 45.42% |
| Estrogen receptor binding | + | 0.7996 | 79.96% |
| Androgen receptor binding | - | 0.7256 | 72.56% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.6558 | 65.58% |
| Aromatase binding | - | 0.6161 | 61.61% |
| PPAR gamma | + | 0.5265 | 52.65% |
| Honey bee toxicity | - | 0.7785 | 77.85% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5545 | 55.45% |
| Fish aquatic toxicity | + | 0.9380 | 93.80% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.62% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.98% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.69% | 94.73% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 92.22% | 97.21% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.04% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.37% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.07% | 94.45% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.30% | 96.95% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.87% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.72% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.17% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.15% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.53% | 90.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.37% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.32% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.28% | 99.17% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.09% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 163188876 |
| LOTUS | LTS0254906 |
| wikiData | Q105026681 |