2-(1-Chlorohex-3-en-5-ynyl)-8-ethyl-2,3,4,8-tetrahydrooxocin-5-one
| Internal ID | 6287da41-c621-49fc-b410-468d3ea2302c |
| Taxonomy | Organoheterocyclic compounds > Oxocins |
| IUPAC Name | 2-(1-chlorohex-3-en-5-ynyl)-8-ethyl-2,3,4,8-tetrahydrooxocin-5-one |
| SMILES (Canonical) | CCC1C=CC(=O)CCC(O1)C(CC=CC#C)Cl |
| SMILES (Isomeric) | CCC1C=CC(=O)CCC(O1)C(CC=CC#C)Cl |
| InChI | InChI=1S/C15H19ClO2/c1-3-5-6-7-14(16)15-11-9-12(17)8-10-13(4-2)18-15/h1,5-6,8,10,13-15H,4,7,9,11H2,2H3 |
| InChI Key | OQCPIRSOVPXDNM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H19ClO2 |
| Molecular Weight | 266.76 g/mol |
| Exact Mass | 266.1073575 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 3.26 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.8223 | 82.23% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Plasma membrane | 0.4248 | 42.48% |
| OATP2B1 inhibitior | - | 0.8580 | 85.80% |
| OATP1B1 inhibitior | + | 0.8423 | 84.23% |
| OATP1B3 inhibitior | + | 0.9550 | 95.50% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein inhibitior | - | 0.8948 | 89.48% |
| P-glycoprotein substrate | - | 0.8504 | 85.04% |
| CYP3A4 substrate | + | 0.5687 | 56.87% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8613 | 86.13% |
| CYP3A4 inhibition | - | 0.7239 | 72.39% |
| CYP2C9 inhibition | - | 0.7148 | 71.48% |
| CYP2C19 inhibition | - | 0.5181 | 51.81% |
| CYP2D6 inhibition | - | 0.9231 | 92.31% |
| CYP1A2 inhibition | + | 0.5226 | 52.26% |
| CYP2C8 inhibition | - | 0.7686 | 76.86% |
| CYP inhibitory promiscuity | - | 0.5832 | 58.32% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6326 | 63.26% |
| Carcinogenicity (trinary) | Non-required | 0.5102 | 51.02% |
| Eye corrosion | + | 0.5540 | 55.40% |
| Eye irritation | - | 0.9927 | 99.27% |
| Skin irritation | - | 0.7319 | 73.19% |
| Skin corrosion | - | 0.7330 | 73.30% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7196 | 71.96% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.5554 | 55.54% |
| skin sensitisation | + | 0.6539 | 65.39% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | - | 0.7556 | 75.56% |
| Mitochondrial toxicity | - | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.5437 | 54.37% |
| Acute Oral Toxicity (c) | III | 0.6810 | 68.10% |
| Estrogen receptor binding | + | 0.6355 | 63.55% |
| Androgen receptor binding | - | 0.7507 | 75.07% |
| Thyroid receptor binding | - | 0.5420 | 54.20% |
| Glucocorticoid receptor binding | - | 0.5169 | 51.69% |
| Aromatase binding | - | 0.7276 | 72.76% |
| PPAR gamma | + | 0.5243 | 52.43% |
| Honey bee toxicity | - | 0.9032 | 90.32% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.7653 | 76.53% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.99% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.59% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.81% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.62% | 94.73% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 88.27% | 93.40% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.72% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.37% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.13% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.88% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.21% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.12% | 89.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.17% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162915162 |
| LOTUS | LTS0185915 |
| wikiData | Q105196713 |