(2R)-2-[[(1R,3R)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]methyl]but-3-en-1-ol
| Internal ID | 4e51e750-cd10-41ea-b785-01de54aa9b1d |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Primary alcohols |
| IUPAC Name | (2R)-2-[[(1R,3R)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]methyl]but-3-en-1-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H23BrO/c1-5-11(9-16)8-12-10(2)6-7-13(15)14(12,3)4/h5,11-13,16H,1-2,6-9H2,3-4H3/t11-,12+,13+/m0/s1 |
| InChI Key | VQSHKSXULJHOSN-YNEHKIRRSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C14H23BrO |
| Molecular Weight | 287.24 g/mol |
| Exact Mass | 286.09323 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 3.93 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (2R)-2-[[(1R,3R)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]methyl]but-3-en-1-ol](https://plantaedb.com/storage/docs/compounds/2023/11/2r-2-1r3r-3-bromo-22-dimethyl-6-methylidenecyclohexylmethylbut-3-en-1-ol.jpg "2D Structure of (2R)-2-[[(1R,3R)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]methyl]but-3-en-1-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9884 | 98.84% |
| Caco-2 | + | 0.6479 | 64.79% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Lysosomes | 0.6544 | 65.44% |
| OATP2B1 inhibitior | - | 0.8519 | 85.19% |
| OATP1B1 inhibitior | + | 0.9158 | 91.58% |
| OATP1B3 inhibitior | + | 0.8753 | 87.53% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.9603 | 96.03% |
| P-glycoprotein inhibitior | - | 0.9372 | 93.72% |
| P-glycoprotein substrate | - | 0.8979 | 89.79% |
| CYP3A4 substrate | + | 0.5333 | 53.33% |
| CYP2C9 substrate | - | 0.7926 | 79.26% |
| CYP2D6 substrate | - | 0.7820 | 78.20% |
| CYP3A4 inhibition | - | 0.7763 | 77.63% |
| CYP2C9 inhibition | - | 0.6852 | 68.52% |
| CYP2C19 inhibition | - | 0.6766 | 67.66% |
| CYP2D6 inhibition | - | 0.8854 | 88.54% |
| CYP1A2 inhibition | - | 0.7996 | 79.96% |
| CYP2C8 inhibition | - | 0.9129 | 91.29% |
| CYP inhibitory promiscuity | - | 0.7283 | 72.83% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7563 | 75.63% |
| Carcinogenicity (trinary) | Non-required | 0.6271 | 62.71% |
| Eye corrosion | - | 0.8916 | 89.16% |
| Eye irritation | - | 0.6491 | 64.91% |
| Skin irritation | - | 0.7283 | 72.83% |
| Skin corrosion | - | 0.9551 | 95.51% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3717 | 37.17% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | - | 0.5669 | 56.69% |
| skin sensitisation | + | 0.6667 | 66.67% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | - | 0.5556 | 55.56% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.5530 | 55.30% |
| Acute Oral Toxicity (c) | III | 0.7540 | 75.40% |
| Estrogen receptor binding | - | 0.6474 | 64.74% |
| Androgen receptor binding | - | 0.5486 | 54.86% |
| Thyroid receptor binding | - | 0.6905 | 69.05% |
| Glucocorticoid receptor binding | - | 0.5324 | 53.24% |
| Aromatase binding | - | 0.7951 | 79.51% |
| PPAR gamma | - | 0.8380 | 83.80% |
| Honey bee toxicity | - | 0.8068 | 80.68% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9969 | 99.69% |
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 | 93.90% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.09% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.13% | 97.25% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.79% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.51% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.77% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.43% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.84% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.34% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.84% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.29% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162904035 |
| LOTUS | LTS0195984 |
| wikiData | Q105291471 |