(2S,3R,5R,6R)-3-bromo-5-chloro-2-ethyl-6-[(2Z,5E)-octa-2,5-dien-7-ynyl]oxane
| Internal ID | 614a4c4a-ea89-4330-923a-a4c4def302e9 |
| Taxonomy | Organoheterocyclic compounds > Oxanes |
| IUPAC Name | (2S,3R,5R,6R)-3-bromo-5-chloro-2-ethyl-6-[(2Z,5E)-octa-2,5-dien-7-ynyl]oxane |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H20BrClO/c1-3-5-6-7-8-9-10-15-13(17)11-12(16)14(4-2)18-15/h1,5-6,8-9,12-15H,4,7,10-11H2,2H3/b6-5+,9-8-/t12-,13-,14+,15-/m1/s1 |
| InChI Key | FXXNVLKJOSSFCK-GFTHUQGDSA-N |
| Popularity | 3 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 | 4.90 |
| Atomic LogP (AlogP) | 4.45 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (2S,3R,5R,6R)-3-bromo-5-chloro-2-ethyl-6-[(2Z,5E)-octa-2,5-dien-7-ynyl]oxane](https://plantaedb.com/storage/docs/compounds/2023/11/2s3r5r6r-3-bromo-5-chloro-2-ethyl-6-2z5e-octa-25-dien-7-ynyloxane.jpg "2D Structure of (2S,3R,5R,6R)-3-bromo-5-chloro-2-ethyl-6-[(2Z,5E)-octa-2,5-dien-7-ynyl]oxane")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9915 | 99.15% |
| Caco-2 | + | 0.7305 | 73.05% |
| Blood Brain Barrier | + | 0.9271 | 92.71% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.5204 | 52.04% |
| OATP2B1 inhibitior | - | 0.8600 | 86.00% |
| OATP1B1 inhibitior | + | 0.8181 | 81.81% |
| OATP1B3 inhibitior | + | 0.9436 | 94.36% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.7466 | 74.66% |
| P-glycoprotein inhibitior | - | 0.8533 | 85.33% |
| P-glycoprotein substrate | - | 0.8329 | 83.29% |
| CYP3A4 substrate | + | 0.5144 | 51.44% |
| CYP2C9 substrate | + | 0.6077 | 60.77% |
| CYP2D6 substrate | - | 0.7953 | 79.53% |
| CYP3A4 inhibition | - | 0.7940 | 79.40% |
| CYP2C9 inhibition | - | 0.5317 | 53.17% |
| CYP2C19 inhibition | + | 0.6657 | 66.57% |
| CYP2D6 inhibition | - | 0.8915 | 89.15% |
| CYP1A2 inhibition | + | 0.5353 | 53.53% |
| CYP2C8 inhibition | - | 0.6630 | 66.30% |
| CYP inhibitory promiscuity | + | 0.6948 | 69.48% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6264 | 62.64% |
| Carcinogenicity (trinary) | Non-required | 0.4992 | 49.92% |
| Eye corrosion | - | 0.7579 | 75.79% |
| Eye irritation | - | 0.9910 | 99.10% |
| Skin irritation | - | 0.5765 | 57.65% |
| Skin corrosion | - | 0.7781 | 77.81% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4090 | 40.90% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | + | 0.5534 | 55.34% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | - | 0.7111 | 71.11% |
| Mitochondrial toxicity | - | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.5243 | 52.43% |
| Acute Oral Toxicity (c) | III | 0.6486 | 64.86% |
| Estrogen receptor binding | + | 0.8012 | 80.12% |
| Androgen receptor binding | - | 0.7059 | 70.59% |
| Thyroid receptor binding | + | 0.5575 | 55.75% |
| Glucocorticoid receptor binding | + | 0.6337 | 63.37% |
| Aromatase binding | - | 0.5394 | 53.94% |
| PPAR gamma | - | 0.6147 | 61.47% |
| Honey bee toxicity | - | 0.7663 | 76.63% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.9408 | 94.08% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.46% | 97.25% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 94.93% | 96.61% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.61% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.90% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.26% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.45% | 91.11% |
| CHEMBL1907589 | P17787 | Neuronal acetylcholine receptor; alpha4/beta2 | 87.15% | 94.55% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.13% | 94.73% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.31% | 91.49% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.67% | 95.93% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.07% | 86.33% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 83.86% | 89.63% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.85% | 89.34% |
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 | 21610183 |
| LOTUS | LTS0045121 |
| wikiData | Q105004354 |