(1R,2R,5S)-5-[(1S,4S)-4-bromo-3,3-dimethylcyclohexyl]-2-methylbicyclo[3.1.0]hexan-2-ol
| Internal ID | 51440be6-4d19-4114-b8c1-b52e1f70790a |
| Taxonomy | Organohalogen compounds > Alkyl halides > Cyclohexyl halides |
| IUPAC Name | (1R,2R,5S)-5-[(1S,4S)-4-bromo-3,3-dimethylcyclohexyl]-2-methylbicyclo[3.1.0]hexan-2-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H25BrO/c1-13(2)8-10(4-5-12(13)16)15-7-6-14(3,17)11(15)9-15/h10-12,17H,4-9H2,1-3H3/t10-,11-,12-,14+,15-/m0/s1 |
| InChI Key | MQUZYQLOIRGXAN-JVSQWTDWSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H25BrO |
| Molecular Weight | 301.26 g/mol |
| Exact Mass | 300.10888 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 4.13 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (1R,2R,5S)-5-[(1S,4S)-4-bromo-3,3-dimethylcyclohexyl]-2-methylbicyclo[3.1.0]hexan-2-ol](https://plantaedb.com/storage/docs/compounds/2023/11/1r2r5s-5-1s4s-4-bromo-33-dimethylcyclohexyl-2-methylbicyclo310hexan-2-ol.jpg "2D Structure of (1R,2R,5S)-5-[(1S,4S)-4-bromo-3,3-dimethylcyclohexyl]-2-methylbicyclo[3.1.0]hexan-2-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9953 | 99.53% |
| Caco-2 | + | 0.6782 | 67.82% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5694 | 56.94% |
| OATP2B1 inhibitior | - | 0.8494 | 84.94% |
| OATP1B1 inhibitior | + | 0.9230 | 92.30% |
| OATP1B3 inhibitior | + | 0.9313 | 93.13% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.9405 | 94.05% |
| P-glycoprotein inhibitior | - | 0.9378 | 93.78% |
| P-glycoprotein substrate | - | 0.9440 | 94.40% |
| CYP3A4 substrate | + | 0.5947 | 59.47% |
| CYP2C9 substrate | - | 0.5572 | 55.72% |
| CYP2D6 substrate | - | 0.7395 | 73.95% |
| CYP3A4 inhibition | - | 0.8870 | 88.70% |
| CYP2C9 inhibition | - | 0.6007 | 60.07% |
| CYP2C19 inhibition | - | 0.7671 | 76.71% |
| CYP2D6 inhibition | - | 0.9299 | 92.99% |
| CYP1A2 inhibition | - | 0.7604 | 76.04% |
| CYP2C8 inhibition | - | 0.9321 | 93.21% |
| CYP inhibitory promiscuity | - | 0.8362 | 83.62% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8272 | 82.72% |
| Carcinogenicity (trinary) | Non-required | 0.5447 | 54.47% |
| Eye corrosion | - | 0.9725 | 97.25% |
| Eye irritation | - | 0.6792 | 67.92% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.9175 | 91.75% |
| Ames mutagenesis | - | 0.7337 | 73.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5577 | 55.77% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.5374 | 53.74% |
| skin sensitisation | - | 0.5983 | 59.83% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.6099 | 60.99% |
| Acute Oral Toxicity (c) | III | 0.6338 | 63.38% |
| Estrogen receptor binding | + | 0.6187 | 61.87% |
| Androgen receptor binding | - | 0.7239 | 72.39% |
| Thyroid receptor binding | + | 0.6199 | 61.99% |
| Glucocorticoid receptor binding | + | 0.6119 | 61.19% |
| Aromatase binding | - | 0.5254 | 52.54% |
| PPAR gamma | - | 0.7011 | 70.11% |
| Honey bee toxicity | - | 0.8668 | 86.68% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9897 | 98.97% |
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 | 92.78% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.28% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.59% | 97.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 89.76% | 83.82% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.42% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.11% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.77% | 82.69% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.10% | 93.03% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.96% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.73% | 94.45% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.39% | 91.24% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 82.30% | 98.99% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.80% | 91.11% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 80.28% | 95.62% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.23% | 92.94% |
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 | 12012029 |
| LOTUS | LTS0063376 |
| wikiData | Q105170287 |