5-chloro-2-(1-chlorohex-3-en-5-ynyl)-8-ethyl-3,8-dihydro-2H-oxocine
| Internal ID | e100ffbc-a049-4045-9f48-57f79eceab32 |
| Taxonomy | Organoheterocyclic compounds > Oxocins |
| IUPAC Name | 5-chloro-2-(1-chlorohex-3-en-5-ynyl)-8-ethyl-3,8-dihydro-2H-oxocine |
| SMILES (Canonical) | CCC1C=CC(=CCC(O1)C(CC=CC#C)Cl)Cl |
| SMILES (Isomeric) | CCC1C=CC(=CCC(O1)C(CC=CC#C)Cl)Cl |
| InChI | InChI=1S/C15H18Cl2O/c1-3-5-6-7-14(17)15-11-9-12(16)8-10-13(4-2)18-15/h1,5-6,8-10,13-15H,4,7,11H2,2H3 |
| InChI Key | QJPVCDSENWMPQB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H18Cl2O |
| Molecular Weight | 285.20 g/mol |
| Exact Mass | 284.0734706 g/mol |
| Topological Polar Surface Area (TPSA) | 9.20 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 4.42 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9962 | 99.62% |
| Caco-2 | + | 0.8680 | 86.80% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.4049 | 40.49% |
| OATP2B1 inhibitior | - | 0.8603 | 86.03% |
| OATP1B1 inhibitior | + | 0.8367 | 83.67% |
| OATP1B3 inhibitior | + | 0.9527 | 95.27% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.6037 | 60.37% |
| P-glycoprotein inhibitior | - | 0.8780 | 87.80% |
| P-glycoprotein substrate | - | 0.7998 | 79.98% |
| CYP3A4 substrate | + | 0.5810 | 58.10% |
| CYP2C9 substrate | + | 0.6077 | 60.77% |
| CYP2D6 substrate | - | 0.8004 | 80.04% |
| CYP3A4 inhibition | - | 0.8791 | 87.91% |
| CYP2C9 inhibition | - | 0.5854 | 58.54% |
| CYP2C19 inhibition | + | 0.6218 | 62.18% |
| CYP2D6 inhibition | - | 0.9057 | 90.57% |
| CYP1A2 inhibition | + | 0.5726 | 57.26% |
| CYP2C8 inhibition | + | 0.4685 | 46.85% |
| CYP inhibitory promiscuity | + | 0.6888 | 68.88% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5444 | 54.44% |
| Carcinogenicity (trinary) | Non-required | 0.4900 | 49.00% |
| Eye corrosion | - | 0.6857 | 68.57% |
| Eye irritation | - | 0.9932 | 99.32% |
| Skin irritation | - | 0.5515 | 55.15% |
| Skin corrosion | - | 0.6639 | 66.39% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7779 | 77.79% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.5087 | 50.87% |
| skin sensitisation | + | 0.6071 | 60.71% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.7667 | 76.67% |
| Mitochondrial toxicity | - | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.5241 | 52.41% |
| Acute Oral Toxicity (c) | III | 0.4991 | 49.91% |
| Estrogen receptor binding | + | 0.7485 | 74.85% |
| Androgen receptor binding | - | 0.7741 | 77.41% |
| Thyroid receptor binding | - | 0.5793 | 57.93% |
| Glucocorticoid receptor binding | + | 0.5405 | 54.05% |
| Aromatase binding | - | 0.5591 | 55.91% |
| PPAR gamma | + | 0.5533 | 55.33% |
| Honey bee toxicity | - | 0.8537 | 85.37% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9145 | 91.45% |
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 |
|---|---|---|---|---|
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.16% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.74% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.28% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.92% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.23% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.32% | 96.09% |
| CHEMBL3227 | P41594 | Metabotropic glutamate receptor 5 | 83.66% | 96.42% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.68% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.51% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.06% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.78% | 97.25% |
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 | 74000044 |
| LOTUS | LTS0047187 |
| wikiData | Q105222807 |