4-bromo-2-[(1S,3R)-1,3-dimethyl-2-methylidenecyclopentyl]-5-methylphenol
| Internal ID | 2d6aab77-ff4b-4aa3-8c92-c761dce00fef |
| Taxonomy | Benzenoids > Phenols > Cresols > Meta cresols |
| IUPAC Name | 4-bromo-2-[(1S,3R)-1,3-dimethyl-2-methylidenecyclopentyl]-5-methylphenol |
| SMILES (Canonical) | CC1CCC(C1=C)(C)C2=C(C=C(C(=C2)Br)C)O |
| SMILES (Isomeric) | C[C@@H]1CC[C@](C1=C)(C)C2=C(C=C(C(=C2)Br)C)O |
| InChI | InChI=1S/C15H19BrO/c1-9-5-6-15(4,11(9)3)12-8-13(16)10(2)7-14(12)17/h7-9,17H,3,5-6H2,1-2,4H3/t9-,15+/m1/s1 |
| InChI Key | BASXQIKZPQBJIT-PSLIRLAXSA-N |
| Popularity | 1 reference 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 | 5.10 |
| Atomic LogP (AlogP) | 4.71 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 4-bromo-2-[(1S,3R)-1,3-dimethyl-2-methylidenecyclopentyl]-5-methylphenol](https://plantaedb.com/storage/docs/compounds/2023/11/4-bromo-2-1s3r-13-dimethyl-2-methylidenecyclopentyl-5-methylphenol.jpg "2D Structure of 4-bromo-2-[(1S,3R)-1,3-dimethyl-2-methylidenecyclopentyl]-5-methylphenol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9947 | 99.47% |
| Caco-2 | + | 0.7223 | 72.23% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5358 | 53.58% |
| OATP2B1 inhibitior | - | 0.8557 | 85.57% |
| OATP1B1 inhibitior | + | 0.8629 | 86.29% |
| OATP1B3 inhibitior | + | 0.9156 | 91.56% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.7341 | 73.41% |
| P-glycoprotein inhibitior | - | 0.9445 | 94.45% |
| P-glycoprotein substrate | - | 0.8760 | 87.60% |
| CYP3A4 substrate | + | 0.5101 | 51.01% |
| CYP2C9 substrate | - | 0.5816 | 58.16% |
| CYP2D6 substrate | - | 0.6817 | 68.17% |
| CYP3A4 inhibition | - | 0.6045 | 60.45% |
| CYP2C9 inhibition | + | 0.5848 | 58.48% |
| CYP2C19 inhibition | + | 0.5147 | 51.47% |
| CYP2D6 inhibition | - | 0.8707 | 87.07% |
| CYP1A2 inhibition | + | 0.5920 | 59.20% |
| CYP2C8 inhibition | - | 0.6644 | 66.44% |
| CYP inhibitory promiscuity | + | 0.7104 | 71.04% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.6951 | 69.51% |
| Carcinogenicity (trinary) | Non-required | 0.5021 | 50.21% |
| Eye corrosion | - | 0.9416 | 94.16% |
| Eye irritation | + | 0.6963 | 69.63% |
| Skin irritation | - | 0.5503 | 55.03% |
| Skin corrosion | - | 0.8234 | 82.34% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5405 | 54.05% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | + | 0.6899 | 68.99% |
| skin sensitisation | - | 0.5801 | 58.01% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.8639 | 86.39% |
| Acute Oral Toxicity (c) | III | 0.7549 | 75.49% |
| Estrogen receptor binding | - | 0.7386 | 73.86% |
| Androgen receptor binding | - | 0.5118 | 51.18% |
| Thyroid receptor binding | - | 0.5361 | 53.61% |
| Glucocorticoid receptor binding | - | 0.5159 | 51.59% |
| Aromatase binding | - | 0.6927 | 69.27% |
| PPAR gamma | - | 0.6602 | 66.02% |
| Honey bee toxicity | - | 0.9113 | 91.13% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 97.87% | 91.11% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 94.37% | 93.40% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 94.21% | 92.94% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 88.41% | 89.62% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 88.36% | 93.04% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.07% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.47% | 94.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.74% | 96.09% |
| CHEMBL233 | P35372 | Mu opioid receptor | 85.65% | 97.93% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 84.91% | 91.49% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.66% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.28% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.05% | 100.00% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 82.67% | 86.00% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 81.94% | 90.93% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 81.38% | 90.24% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 80.74% | 93.18% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.49% | 93.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163188809 |
| LOTUS | LTS0134553 |
| wikiData | Q104922404 |