[3-Chloro-2-(dibromomethyl)-2-hydroxy-6-propyloxan-4-yl] acetate
| Internal ID | a7b6241a-0bd6-4a81-b65c-dd0b4821643a |
| Taxonomy | Organoheterocyclic compounds > Oxanes |
| IUPAC Name | [3-chloro-2-(dibromomethyl)-2-hydroxy-6-propyloxan-4-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H17Br2ClO4/c1-3-4-7-5-8(17-6(2)15)9(14)11(16,18-7)10(12)13/h7-10,16H,3-5H2,1-2H3 |
| InChI Key | MSHMBKPBCVOIHB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C11H17Br2ClO4 |
| Molecular Weight | 408.51 g/mol |
| Exact Mass | 407.91616 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 2.92 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of [3-Chloro-2-(dibromomethyl)-2-hydroxy-6-propyloxan-4-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/3-chloro-2-dibromomethyl-2-hydroxy-6-propyloxan-4-yl-acetate.jpg "2D Structure of [3-Chloro-2-(dibromomethyl)-2-hydroxy-6-propyloxan-4-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8802 | 88.02% |
| Caco-2 | - | 0.5331 | 53.31% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7268 | 72.68% |
| OATP2B1 inhibitior | - | 0.8528 | 85.28% |
| OATP1B1 inhibitior | + | 0.9178 | 91.78% |
| OATP1B3 inhibitior | + | 0.9329 | 93.29% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.8897 | 88.97% |
| P-glycoprotein inhibitior | - | 0.8873 | 88.73% |
| P-glycoprotein substrate | - | 0.7325 | 73.25% |
| CYP3A4 substrate | + | 0.6035 | 60.35% |
| CYP2C9 substrate | + | 0.5924 | 59.24% |
| CYP2D6 substrate | - | 0.8725 | 87.25% |
| CYP3A4 inhibition | - | 0.5085 | 50.85% |
| CYP2C9 inhibition | - | 0.7081 | 70.81% |
| CYP2C19 inhibition | - | 0.6405 | 64.05% |
| CYP2D6 inhibition | - | 0.8732 | 87.32% |
| CYP1A2 inhibition | - | 0.8726 | 87.26% |
| CYP2C8 inhibition | - | 0.8364 | 83.64% |
| CYP inhibitory promiscuity | - | 0.7851 | 78.51% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7562 | 75.62% |
| Carcinogenicity (trinary) | Non-required | 0.5450 | 54.50% |
| Eye corrosion | - | 0.9491 | 94.91% |
| Eye irritation | - | 0.9640 | 96.40% |
| Skin irritation | - | 0.6945 | 69.45% |
| Skin corrosion | - | 0.8696 | 86.96% |
| Ames mutagenesis | + | 0.5646 | 56.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7904 | 79.04% |
| Micronuclear | - | 0.8426 | 84.26% |
| Hepatotoxicity | + | 0.6477 | 64.77% |
| skin sensitisation | - | 0.8011 | 80.11% |
| Respiratory toxicity | - | 0.6889 | 68.89% |
| Reproductive toxicity | - | 0.5333 | 53.33% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.7153 | 71.53% |
| Acute Oral Toxicity (c) | III | 0.6139 | 61.39% |
| Estrogen receptor binding | + | 0.6750 | 67.50% |
| Androgen receptor binding | - | 0.7474 | 74.74% |
| Thyroid receptor binding | + | 0.6492 | 64.92% |
| Glucocorticoid receptor binding | + | 0.6758 | 67.58% |
| Aromatase binding | - | 0.5683 | 56.83% |
| PPAR gamma | - | 0.5788 | 57.88% |
| Honey bee toxicity | - | 0.6480 | 64.80% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6252 | 62.52% |
| Fish aquatic toxicity | + | 0.9224 | 92.24% |
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 | 96.97% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.69% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.62% | 91.11% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 94.47% | 96.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.52% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.97% | 91.19% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.14% | 90.17% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 89.04% | 96.61% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.36% | 97.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 86.53% | 89.63% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.00% | 98.95% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.51% | 95.50% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 83.62% | 98.03% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.57% | 97.21% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.08% | 97.79% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 82.98% | 95.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.82% | 93.56% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.78% | 98.75% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 81.33% | 82.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.47% | 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 | 73837979 |
| LOTUS | LTS0029684 |
| wikiData | Q105171175 |