[(3S,5S)-5-acetyl-5-[(1S,3S,4S)-3-bromo-4-chloro-4-methylcyclohexyl]-2,2-dimethyloxolan-3-yl] acetate
| Internal ID | 17dbac31-b854-40f5-a835-a954e753f9b4 |
| Taxonomy | Organohalogen compounds > Alkyl halides > Cyclohexyl halides |
| IUPAC Name | [(3S,5S)-5-acetyl-5-[(1S,3S,4S)-3-bromo-4-chloro-4-methylcyclohexyl]-2,2-dimethyloxolan-3-yl] acetate |
| SMILES (Canonical) | CC(=O)C1(CC(C(O1)(C)C)OC(=O)C)C2CCC(C(C2)Br)(C)Cl |
| SMILES (Isomeric) | CC(=O)[C@]1(C[C@@H](C(O1)(C)C)OC(=O)C)[C@H]2CC[C@]([C@H](C2)Br)(C)Cl |
| InChI | InChI=1S/C17H26BrClO4/c1-10(20)17(12-6-7-16(5,19)13(18)8-12)9-14(22-11(2)21)15(3,4)23-17/h12-14H,6-9H2,1-5H3/t12-,13-,14-,16-,17+/m0/s1 |
| InChI Key | AICKVNLPJQIZBB-CUINURIISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H26BrClO4 |
| Molecular Weight | 409.70 g/mol |
| Exact Mass | 408.07030 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 4.01 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of [(3S,5S)-5-acetyl-5-[(1S,3S,4S)-3-bromo-4-chloro-4-methylcyclohexyl]-2,2-dimethyloxolan-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/d23a5840-8119-11ee-9825-47a09052009b.jpg "2D Structure of [(3S,5S)-5-acetyl-5-[(1S,3S,4S)-3-bromo-4-chloro-4-methylcyclohexyl]-2,2-dimethyloxolan-3-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9860 | 98.60% |
| Caco-2 | - | 0.5303 | 53.03% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7280 | 72.80% |
| OATP2B1 inhibitior | - | 0.8539 | 85.39% |
| OATP1B1 inhibitior | + | 0.8842 | 88.42% |
| OATP1B3 inhibitior | + | 0.9189 | 91.89% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.6930 | 69.30% |
| P-glycoprotein inhibitior | - | 0.6833 | 68.33% |
| P-glycoprotein substrate | - | 0.8678 | 86.78% |
| CYP3A4 substrate | + | 0.7109 | 71.09% |
| CYP2C9 substrate | - | 0.5928 | 59.28% |
| CYP2D6 substrate | - | 0.8665 | 86.65% |
| CYP3A4 inhibition | - | 0.8749 | 87.49% |
| CYP2C9 inhibition | - | 0.7221 | 72.21% |
| CYP2C19 inhibition | - | 0.7075 | 70.75% |
| CYP2D6 inhibition | - | 0.9306 | 93.06% |
| CYP1A2 inhibition | - | 0.8376 | 83.76% |
| CYP2C8 inhibition | - | 0.5615 | 56.15% |
| CYP inhibitory promiscuity | - | 0.8824 | 88.24% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7963 | 79.63% |
| Carcinogenicity (trinary) | Non-required | 0.4665 | 46.65% |
| Eye corrosion | - | 0.9703 | 97.03% |
| Eye irritation | - | 0.9387 | 93.87% |
| Skin irritation | - | 0.7159 | 71.59% |
| Skin corrosion | - | 0.8123 | 81.23% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5253 | 52.53% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.5931 | 59.31% |
| skin sensitisation | - | 0.8101 | 81.01% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | - | 0.5556 | 55.56% |
| Mitochondrial toxicity | - | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.8225 | 82.25% |
| Acute Oral Toxicity (c) | III | 0.5385 | 53.85% |
| Estrogen receptor binding | + | 0.7895 | 78.95% |
| Androgen receptor binding | - | 0.5425 | 54.25% |
| Thyroid receptor binding | + | 0.6143 | 61.43% |
| Glucocorticoid receptor binding | + | 0.6610 | 66.10% |
| Aromatase binding | + | 0.6562 | 65.62% |
| PPAR gamma | + | 0.6364 | 63.64% |
| Honey bee toxicity | - | 0.6421 | 64.21% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9943 | 99.43% |
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 | 97.37% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.85% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.67% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.40% | 97.09% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 90.03% | 89.05% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 89.58% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.56% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.39% | 91.19% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.75% | 96.61% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.40% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.53% | 82.69% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.29% | 97.14% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 83.25% | 95.38% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.91% | 91.07% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.76% | 92.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.08% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.79% | 92.62% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.86% | 92.94% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 80.78% | 85.30% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 14314407 |
| LOTUS | LTS0003781 |
| wikiData | Q104912633 |