2-(1-Bromopropyl)-9-but-1-en-3-ynyl-2,3,6,9-tetrahydrooxonine
| Internal ID | b0599653-ec95-4656-913a-70f227511245 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Ethers > Dialkyl ethers |
| IUPAC Name | 2-(1-bromopropyl)-9-but-1-en-3-ynyl-2,3,6,9-tetrahydrooxonine |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H19BrO/c1-3-5-10-13-11-8-6-7-9-12-15(17-13)14(16)4-2/h1,5,7-11,13-15H,4,6,12H2,2H3 |
| InChI Key | ZVDYTGRFTGJTLL-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H19BrO |
| Molecular Weight | 295.21 g/mol |
| Exact Mass | 294.06193 g/mol |
| Topological Polar Surface Area (TPSA) | 9.20 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 4.01 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9956 | 99.56% |
| Caco-2 | + | 0.6135 | 61.35% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Lysosomes | 0.4358 | 43.58% |
| OATP2B1 inhibitior | - | 0.8633 | 86.33% |
| OATP1B1 inhibitior | + | 0.8749 | 87.49% |
| OATP1B3 inhibitior | + | 0.9499 | 94.99% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8589 | 85.89% |
| P-glycoprotein inhibitior | - | 0.9166 | 91.66% |
| P-glycoprotein substrate | - | 0.7905 | 79.05% |
| CYP3A4 substrate | + | 0.5199 | 51.99% |
| CYP2C9 substrate | + | 0.6085 | 60.85% |
| CYP2D6 substrate | - | 0.7832 | 78.32% |
| CYP3A4 inhibition | - | 0.8575 | 85.75% |
| CYP2C9 inhibition | - | 0.6200 | 62.00% |
| CYP2C19 inhibition | + | 0.5192 | 51.92% |
| CYP2D6 inhibition | - | 0.9240 | 92.40% |
| CYP1A2 inhibition | + | 0.6457 | 64.57% |
| CYP2C8 inhibition | - | 0.7418 | 74.18% |
| CYP inhibitory promiscuity | + | 0.6117 | 61.17% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5077 | 50.77% |
| Carcinogenicity (trinary) | Danger | 0.4161 | 41.61% |
| Eye corrosion | + | 0.5350 | 53.50% |
| Eye irritation | - | 0.9614 | 96.14% |
| Skin irritation | + | 0.5500 | 55.00% |
| Skin corrosion | - | 0.5893 | 58.93% |
| Ames mutagenesis | + | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6754 | 67.54% |
| Micronuclear | - | 0.7358 | 73.58% |
| Hepatotoxicity | + | 0.5429 | 54.29% |
| skin sensitisation | + | 0.6819 | 68.19% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.7778 | 77.78% |
| Mitochondrial toxicity | - | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.6191 | 61.91% |
| Acute Oral Toxicity (c) | III | 0.6343 | 63.43% |
| Estrogen receptor binding | - | 0.5643 | 56.43% |
| Androgen receptor binding | - | 0.7831 | 78.31% |
| Thyroid receptor binding | - | 0.5975 | 59.75% |
| Glucocorticoid receptor binding | - | 0.4802 | 48.02% |
| Aromatase binding | - | 0.6676 | 66.76% |
| PPAR gamma | - | 0.6368 | 63.68% |
| Honey bee toxicity | - | 0.8059 | 80.59% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.7556 | 75.56% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.17% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.25% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.88% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.58% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.34% | 98.95% |
| CHEMBL4662 | P28074 | Proteasome Macropain subunit MB1 | 84.12% | 93.85% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 83.93% | 89.63% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.96% | 94.73% |
| CHEMBL4072 | P07858 | Cathepsin B | 81.64% | 93.67% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.37% | 97.09% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.26% | 89.34% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.33% | 96.61% |
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 | 72732277 |
| LOTUS | LTS0047135 |
| wikiData | Q105384226 |