(2S,6Z,8S,9S)-8-bromo-9-ethyl-2-[(Z)-pent-2-en-4-ynyl]-2,3,4,5,8,9-hexahydrooxonine
| Internal ID | 03d513db-f67a-48cf-a033-a94c3c3126fd |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Ethers > Dialkyl ethers |
| IUPAC Name | (2S,6Z,8S,9S)-8-bromo-9-ethyl-2-[(Z)-pent-2-en-4-ynyl]-2,3,4,5,8,9-hexahydrooxonine |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H21BrO/c1-3-5-7-10-13-11-8-6-9-12-14(16)15(4-2)17-13/h1,5,7,9,12-15H,4,6,8,10-11H2,2H3/b7-5-,12-9-/t13-,14+,15+/m1/s1 |
| InChI Key | NDQADFJKKHDIGT-JVYLDAMYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H21BrO |
| Molecular Weight | 297.23 g/mol |
| Exact Mass | 296.07758 g/mol |
| Topological Polar Surface Area (TPSA) | 9.20 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 4.23 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (2S,6Z,8S,9S)-8-bromo-9-ethyl-2-[(Z)-pent-2-en-4-ynyl]-2,3,4,5,8,9-hexahydrooxonine](https://plantaedb.com/storage/docs/compounds/2023/11/2s6z8s9s-8-bromo-9-ethyl-2-z-pent-2-en-4-ynyl-234589-hexahydrooxonine.jpg "2D Structure of (2S,6Z,8S,9S)-8-bromo-9-ethyl-2-[(Z)-pent-2-en-4-ynyl]-2,3,4,5,8,9-hexahydrooxonine")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9938 | 99.38% |
| Caco-2 | + | 0.8585 | 85.85% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Plasma membrane | 0.3495 | 34.95% |
| OATP2B1 inhibitior | - | 0.8561 | 85.61% |
| OATP1B1 inhibitior | + | 0.8489 | 84.89% |
| OATP1B3 inhibitior | + | 0.9503 | 95.03% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.9167 | 91.67% |
| P-glycoprotein inhibitior | - | 0.8984 | 89.84% |
| P-glycoprotein substrate | - | 0.8869 | 88.69% |
| CYP3A4 substrate | - | 0.5211 | 52.11% |
| CYP2C9 substrate | + | 0.6085 | 60.85% |
| CYP2D6 substrate | - | 0.7832 | 78.32% |
| CYP3A4 inhibition | - | 0.8090 | 80.90% |
| CYP2C9 inhibition | - | 0.6146 | 61.46% |
| CYP2C19 inhibition | - | 0.5000 | 50.00% |
| CYP2D6 inhibition | - | 0.9214 | 92.14% |
| CYP1A2 inhibition | + | 0.5577 | 55.77% |
| CYP2C8 inhibition | - | 0.7147 | 71.47% |
| CYP inhibitory promiscuity | + | 0.6658 | 66.58% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6664 | 66.64% |
| Carcinogenicity (trinary) | Non-required | 0.4136 | 41.36% |
| Eye corrosion | - | 0.6592 | 65.92% |
| Eye irritation | - | 0.9783 | 97.83% |
| Skin irritation | - | 0.6866 | 68.66% |
| Skin corrosion | - | 0.9135 | 91.35% |
| Ames mutagenesis | - | 0.6270 | 62.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7018 | 70.18% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.5253 | 52.53% |
| skin sensitisation | + | 0.5620 | 56.20% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.7222 | 72.22% |
| Mitochondrial toxicity | - | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.4537 | 45.37% |
| Acute Oral Toxicity (c) | III | 0.5994 | 59.94% |
| Estrogen receptor binding | - | 0.4852 | 48.52% |
| Androgen receptor binding | - | 0.8397 | 83.97% |
| Thyroid receptor binding | - | 0.5460 | 54.60% |
| Glucocorticoid receptor binding | - | 0.5715 | 57.15% |
| Aromatase binding | - | 0.6278 | 62.78% |
| PPAR gamma | - | 0.5448 | 54.48% |
| Honey bee toxicity | - | 0.9026 | 90.26% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9085 | 90.85% |
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 |
|---|---|---|---|---|
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 96.16% | 89.63% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.68% | 91.11% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 89.10% | 83.57% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.88% | 97.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.82% | 94.73% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.10% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.96% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.51% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.78% | 95.89% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.69% | 96.61% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.63% | 92.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.39% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.03% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.02% | 95.93% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.00% | 90.00% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 80.62% | 99.43% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163185473 |
| LOTUS | LTS0026063 |
| wikiData | Q105177670 |