2-[(1S,2E,3R)-2-(bromomethylidene)-1,3-dimethylcyclopentyl]-5-methylphenol
| Internal ID | 84fb5ec2-603a-4566-9f62-5ea47cdf895f |
| Taxonomy | Benzenoids > Phenols > Cresols > Meta cresols |
| IUPAC Name | 2-[(1S,2E,3R)-2-(bromomethylidene)-1,3-dimethylcyclopentyl]-5-methylphenol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H19BrO/c1-10-4-5-12(14(17)8-10)15(3)7-6-11(2)13(15)9-16/h4-5,8-9,11,17H,6-7H2,1-3H3/b13-9+/t11-,15+/m1/s1 |
| InChI Key | UBWCUFQVQWSAIZ-ZGVOAXKLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H19BrO |
| Molecular Weight | 295.21 g/mol |
| Exact Mass | 294.06193 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 4.67 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 2-[(1S,2E,3R)-2-(bromomethylidene)-1,3-dimethylcyclopentyl]-5-methylphenol](https://plantaedb.com/storage/docs/compounds/2023/11/2-1s2e3r-2-bromomethylidene-13-dimethylcyclopentyl-5-methylphenol.jpg "2D Structure of 2-[(1S,2E,3R)-2-(bromomethylidene)-1,3-dimethylcyclopentyl]-5-methylphenol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9965 | 99.65% |
| Caco-2 | + | 0.6552 | 65.52% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5149 | 51.49% |
| OATP2B1 inhibitior | - | 0.8586 | 85.86% |
| OATP1B1 inhibitior | + | 0.8793 | 87.93% |
| OATP1B3 inhibitior | + | 0.9342 | 93.42% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.7025 | 70.25% |
| P-glycoprotein inhibitior | - | 0.9634 | 96.34% |
| P-glycoprotein substrate | - | 0.8830 | 88.30% |
| CYP3A4 substrate | + | 0.5223 | 52.23% |
| CYP2C9 substrate | + | 0.5981 | 59.81% |
| CYP2D6 substrate | - | 0.6579 | 65.79% |
| CYP3A4 inhibition | - | 0.5890 | 58.90% |
| CYP2C9 inhibition | - | 0.5119 | 51.19% |
| CYP2C19 inhibition | + | 0.5244 | 52.44% |
| CYP2D6 inhibition | - | 0.8690 | 86.90% |
| CYP1A2 inhibition | + | 0.7082 | 70.82% |
| CYP2C8 inhibition | - | 0.6262 | 62.62% |
| CYP inhibitory promiscuity | + | 0.7309 | 73.09% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7271 | 72.71% |
| Carcinogenicity (trinary) | Non-required | 0.4703 | 47.03% |
| Eye corrosion | - | 0.9247 | 92.47% |
| Eye irritation | - | 0.8985 | 89.85% |
| Skin irritation | + | 0.5334 | 53.34% |
| Skin corrosion | - | 0.7688 | 76.88% |
| Ames mutagenesis | - | 0.7270 | 72.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4775 | 47.75% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.6284 | 62.84% |
| skin sensitisation | + | 0.5072 | 50.72% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.8521 | 85.21% |
| Acute Oral Toxicity (c) | III | 0.7048 | 70.48% |
| Estrogen receptor binding | - | 0.5088 | 50.88% |
| Androgen receptor binding | + | 0.6227 | 62.27% |
| Thyroid receptor binding | + | 0.6443 | 64.43% |
| Glucocorticoid receptor binding | - | 0.5133 | 51.33% |
| Aromatase binding | - | 0.6634 | 66.34% |
| PPAR gamma | - | 0.6388 | 63.88% |
| Honey bee toxicity | - | 0.9343 | 93.43% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9950 | 99.50% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.52% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.34% | 91.49% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 91.84% | 93.40% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.83% | 94.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.82% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.82% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.77% | 100.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 88.75% | 94.62% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 87.20% | 89.62% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 86.92% | 93.99% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.56% | 92.94% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 82.76% | 91.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.25% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.52% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.98% | 97.09% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 80.83% | 89.05% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.67% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163187159 |
| LOTUS | LTS0261291 |
| wikiData | Q105269698 |