(2S,3S,7R)-3-(bromomethyl)-7-[(Z,1R)-1-chlorohex-3-en-5-ynyl]-2-ethyl-2,3,6,7-tetrahydrooxepine
| Internal ID | 0f93b0f7-0d7f-4b02-862e-bc63224942ba |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Ethers > Dialkyl ethers |
| IUPAC Name | (2S,3S,7R)-3-(bromomethyl)-7-[(Z,1R)-1-chlorohex-3-en-5-ynyl]-2-ethyl-2,3,6,7-tetrahydrooxepine |
| SMILES (Canonical) | CCC1C(C=CCC(O1)C(CC=CC#C)Cl)CBr |
| SMILES (Isomeric) | CC[C@H]1[C@H](C=CC[C@@H](O1)[C@@H](C/C=C\C#C)Cl)CBr |
| InChI | InChI=1S/C15H20BrClO/c1-3-5-6-9-13(17)15-10-7-8-12(11-16)14(4-2)18-15/h1,5-8,12-15H,4,9-11H2,2H3/b6-5-/t12-,13-,14+,15-/m1/s1 |
| InChI Key | LSMGDYUAQNGEIV-DJXUQOLASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H20BrClO |
| Molecular Weight | 331.67 g/mol |
| Exact Mass | 330.03861 g/mol |
| Topological Polar Surface Area (TPSA) | 9.20 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 4.31 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (2S,3S,7R)-3-(bromomethyl)-7-[(Z,1R)-1-chlorohex-3-en-5-ynyl]-2-ethyl-2,3,6,7-tetrahydrooxepine](https://plantaedb.com/storage/docs/compounds/2023/11/2s3s7r-3-bromomethyl-7-z1r-1-chlorohex-3-en-5-ynyl-2-ethyl-2367-tetrahydrooxepine.jpg "2D Structure of (2S,3S,7R)-3-(bromomethyl)-7-[(Z,1R)-1-chlorohex-3-en-5-ynyl]-2-ethyl-2,3,6,7-tetrahydrooxepine")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9944 | 99.44% |
| Caco-2 | + | 0.6191 | 61.91% |
| Blood Brain Barrier | + | 0.9271 | 92.71% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.5266 | 52.66% |
| OATP2B1 inhibitior | - | 0.8570 | 85.70% |
| OATP1B1 inhibitior | + | 0.8363 | 83.63% |
| OATP1B3 inhibitior | + | 0.9431 | 94.31% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.4941 | 49.41% |
| P-glycoprotein inhibitior | - | 0.8306 | 83.06% |
| P-glycoprotein substrate | - | 0.8171 | 81.71% |
| CYP3A4 substrate | + | 0.5428 | 54.28% |
| CYP2C9 substrate | - | 0.5895 | 58.95% |
| CYP2D6 substrate | - | 0.8044 | 80.44% |
| CYP3A4 inhibition | - | 0.8909 | 89.09% |
| CYP2C9 inhibition | - | 0.6674 | 66.74% |
| CYP2C19 inhibition | - | 0.5221 | 52.21% |
| CYP2D6 inhibition | - | 0.9002 | 90.02% |
| CYP1A2 inhibition | + | 0.5152 | 51.52% |
| CYP2C8 inhibition | - | 0.6799 | 67.99% |
| CYP inhibitory promiscuity | + | 0.5385 | 53.85% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.5455 | 54.55% |
| Carcinogenicity (trinary) | Non-required | 0.4513 | 45.13% |
| Eye corrosion | - | 0.5935 | 59.35% |
| Eye irritation | - | 0.9874 | 98.74% |
| Skin irritation | + | 0.5069 | 50.69% |
| Skin corrosion | + | 0.5158 | 51.58% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7064 | 70.64% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.5679 | 56.79% |
| skin sensitisation | + | 0.5486 | 54.86% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.7000 | 70.00% |
| Mitochondrial toxicity | - | 0.8375 | 83.75% |
| Nephrotoxicity | + | 0.4760 | 47.60% |
| Acute Oral Toxicity (c) | III | 0.5367 | 53.67% |
| Estrogen receptor binding | + | 0.5918 | 59.18% |
| Androgen receptor binding | - | 0.7009 | 70.09% |
| Thyroid receptor binding | + | 0.5417 | 54.17% |
| Glucocorticoid receptor binding | + | 0.5395 | 53.95% |
| Aromatase binding | - | 0.6192 | 61.92% |
| PPAR gamma | - | 0.5460 | 54.60% |
| Honey bee toxicity | - | 0.8153 | 81.53% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9312 | 93.12% |
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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.56% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.32% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.94% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.85% | 96.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 89.42% | 89.63% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.11% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.18% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.17% | 95.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.83% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.81% | 97.09% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 82.38% | 96.11% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.48% | 96.61% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 80.09% | 93.40% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 23428086 |
| LOTUS | LTS0211269 |
| wikiData | Q105156625 |