[5-Bromo-2-(3-bromo-4-chloro-4-methylcyclohexyl)-2,6,6-trimethyloxan-3-yl] acetate
| Internal ID | ef6a8f63-2da2-46e5-8139-58873f02ae80 |
| Taxonomy | Organohalogen compounds > Alkyl halides > Cyclohexyl halides |
| IUPAC Name | [5-bromo-2-(3-bromo-4-chloro-4-methylcyclohexyl)-2,6,6-trimethyloxan-3-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1CC(C(OC1(C)C2CCC(C(C2)Br)(C)Cl)(C)C)Br |
| SMILES (Isomeric) | CC(=O)OC1CC(C(OC1(C)C2CCC(C(C2)Br)(C)Cl)(C)C)Br |
| InChI | InChI=1S/C17H27Br2ClO3/c1-10(21)22-14-9-12(18)15(2,3)23-17(14,5)11-6-7-16(4,20)13(19)8-11/h11-14H,6-9H2,1-5H3 |
| InChI Key | PVGGMHHFCWKSQT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H27Br2ClO3 |
| Molecular Weight | 474.70 g/mol |
| Exact Mass | 473.99950 g/mol |
| Topological Polar Surface Area (TPSA) | 35.50 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 5.20 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of [5-Bromo-2-(3-bromo-4-chloro-4-methylcyclohexyl)-2,6,6-trimethyloxan-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/5-bromo-2-3-bromo-4-chloro-4-methylcyclohexyl-266-trimethyloxan-3-yl-acetate.jpg "2D Structure of [5-Bromo-2-(3-bromo-4-chloro-4-methylcyclohexyl)-2,6,6-trimethyloxan-3-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9904 | 99.04% |
| Caco-2 | + | 0.6596 | 65.96% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8145 | 81.45% |
| OATP2B1 inhibitior | - | 0.8567 | 85.67% |
| OATP1B1 inhibitior | + | 0.8801 | 88.01% |
| OATP1B3 inhibitior | + | 0.9519 | 95.19% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.8970 | 89.70% |
| P-glycoprotein inhibitior | - | 0.6850 | 68.50% |
| P-glycoprotein substrate | - | 0.8813 | 88.13% |
| CYP3A4 substrate | + | 0.6876 | 68.76% |
| CYP2C9 substrate | - | 0.5905 | 59.05% |
| CYP2D6 substrate | - | 0.8679 | 86.79% |
| CYP3A4 inhibition | - | 0.8743 | 87.43% |
| CYP2C9 inhibition | - | 0.6326 | 63.26% |
| CYP2C19 inhibition | - | 0.7194 | 71.94% |
| CYP2D6 inhibition | - | 0.9231 | 92.31% |
| CYP1A2 inhibition | - | 0.8822 | 88.22% |
| CYP2C8 inhibition | - | 0.5963 | 59.63% |
| CYP inhibitory promiscuity | - | 0.8457 | 84.57% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8297 | 82.97% |
| Carcinogenicity (trinary) | Non-required | 0.5062 | 50.62% |
| Eye corrosion | - | 0.9748 | 97.48% |
| Eye irritation | - | 0.9302 | 93.02% |
| Skin irritation | - | 0.7183 | 71.83% |
| Skin corrosion | - | 0.8949 | 89.49% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6085 | 60.85% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.5497 | 54.97% |
| skin sensitisation | - | 0.7312 | 73.12% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.7304 | 73.04% |
| Acute Oral Toxicity (c) | III | 0.5923 | 59.23% |
| Estrogen receptor binding | + | 0.8635 | 86.35% |
| Androgen receptor binding | - | 0.6818 | 68.18% |
| Thyroid receptor binding | + | 0.7416 | 74.16% |
| Glucocorticoid receptor binding | + | 0.7516 | 75.16% |
| Aromatase binding | + | 0.6423 | 64.23% |
| PPAR gamma | + | 0.6954 | 69.54% |
| Honey bee toxicity | - | 0.5990 | 59.90% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.5545 | 55.45% |
| Fish aquatic toxicity | + | 0.9883 | 98.83% |
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 | 97.81% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.50% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.37% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.00% | 91.11% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.40% | 96.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.33% | 97.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.32% | 91.19% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 85.86% | 98.99% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 85.61% | 89.05% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.68% | 96.38% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.11% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.65% | 92.94% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.42% | 82.69% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.00% | 97.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.00% | 97.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.11% | 92.62% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.08% | 100.00% |
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 | 73836900 |
| LOTUS | LTS0098729 |
| wikiData | Q105215437 |