[(2R,3S,5R,6S,8R)-3,6-dibromo-8-[(Z)-1-chlorohex-3-en-5-ynyl]-2-ethyloxocan-5-yl] acetate
| Internal ID | 7e53c3a9-99b2-44c2-aab2-1253686e01f4 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters |
| IUPAC Name | [(2R,3S,5R,6S,8R)-3,6-dibromo-8-[(Z)-1-chlorohex-3-en-5-ynyl]-2-ethyloxocan-5-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H23Br2ClO3/c1-4-6-7-8-14(20)17-10-13(19)16(22-11(3)21)9-12(18)15(5-2)23-17/h1,6-7,12-17H,5,8-10H2,2-3H3/b7-6-/t12-,13-,14?,15+,16+,17+/m0/s1 |
| InChI Key | POXMPQJRUHCCSF-CVSFLNDXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H23Br2ClO3 |
| Molecular Weight | 470.60 g/mol |
| Exact Mass | 469.96820 g/mol |
| Topological Polar Surface Area (TPSA) | 35.50 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 4.59 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of [(2R,3S,5R,6S,8R)-3,6-dibromo-8-[(Z)-1-chlorohex-3-en-5-ynyl]-2-ethyloxocan-5-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/2r3s5r6s8r-36-dibromo-8-z-1-chlorohex-3-en-5-ynyl-2-ethyloxocan-5-yl-acetate.jpg "2D Structure of [(2R,3S,5R,6S,8R)-3,6-dibromo-8-[(Z)-1-chlorohex-3-en-5-ynyl]-2-ethyloxocan-5-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9957 | 99.57% |
| Caco-2 | - | 0.5294 | 52.94% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.5903 | 59.03% |
| OATP2B1 inhibitior | - | 0.8588 | 85.88% |
| OATP1B1 inhibitior | + | 0.8718 | 87.18% |
| OATP1B3 inhibitior | + | 0.9467 | 94.67% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.5810 | 58.10% |
| P-glycoprotein inhibitior | - | 0.6895 | 68.95% |
| P-glycoprotein substrate | - | 0.7885 | 78.85% |
| CYP3A4 substrate | + | 0.6446 | 64.46% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8678 | 86.78% |
| CYP3A4 inhibition | - | 0.5264 | 52.64% |
| CYP2C9 inhibition | - | 0.7123 | 71.23% |
| CYP2C19 inhibition | - | 0.5717 | 57.17% |
| CYP2D6 inhibition | - | 0.9135 | 91.35% |
| CYP1A2 inhibition | - | 0.7072 | 70.72% |
| CYP2C8 inhibition | - | 0.6444 | 64.44% |
| CYP inhibitory promiscuity | + | 0.5051 | 50.51% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6690 | 66.90% |
| Carcinogenicity (trinary) | Non-required | 0.4437 | 44.37% |
| Eye corrosion | - | 0.8702 | 87.02% |
| Eye irritation | - | 0.9856 | 98.56% |
| Skin irritation | - | 0.7379 | 73.79% |
| Skin corrosion | - | 0.8801 | 88.01% |
| Ames mutagenesis | + | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7101 | 71.01% |
| Micronuclear | - | 0.6493 | 64.93% |
| Hepatotoxicity | + | 0.7235 | 72.35% |
| skin sensitisation | + | 0.4926 | 49.26% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.7000 | 70.00% |
| Mitochondrial toxicity | - | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.7085 | 70.85% |
| Acute Oral Toxicity (c) | III | 0.6314 | 63.14% |
| Estrogen receptor binding | + | 0.8197 | 81.97% |
| Androgen receptor binding | - | 0.6795 | 67.95% |
| Thyroid receptor binding | + | 0.5921 | 59.21% |
| Glucocorticoid receptor binding | + | 0.7815 | 78.15% |
| Aromatase binding | - | 0.6236 | 62.36% |
| PPAR gamma | + | 0.5590 | 55.90% |
| Honey bee toxicity | - | 0.7238 | 72.38% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.5245 | 52.45% |
| Fish aquatic toxicity | + | 0.9879 | 98.79% |
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 | 96.59% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.02% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.09% | 94.45% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 92.46% | 96.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 89.98% | 97.21% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.36% | 94.73% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.61% | 90.17% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 88.08% | 98.75% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.28% | 96.61% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.66% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.60% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.54% | 97.25% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.34% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.85% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.41% | 95.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.23% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.16% | 91.19% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.77% | 92.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162801105 |
| LOTUS | LTS0046827 |
| wikiData | Q105212737 |