[4-Bromo-2-methyl-5-(1,2,2-trimethylcyclopent-3-en-1-yl)phenyl] acetate
| Internal ID | c5d2b590-f594-4419-92b8-a36376d43213 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | [4-bromo-2-methyl-5-(1,2,2-trimethylcyclopent-3-en-1-yl)phenyl] acetate |
| SMILES (Canonical) | CC1=CC(=C(C=C1OC(=O)C)C2(CC=CC2(C)C)C)Br |
| SMILES (Isomeric) | CC1=CC(=C(C=C1OC(=O)C)C2(CC=CC2(C)C)C)Br |
| InChI | InChI=1S/C17H21BrO2/c1-11-9-14(18)13(10-15(11)20-12(2)19)17(5)8-6-7-16(17,3)4/h6-7,9-10H,8H2,1-5H3 |
| InChI Key | HRULCLWSZQHYFY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H21BrO2 |
| Molecular Weight | 337.30 g/mol |
| Exact Mass | 336.07249 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 5.40 |
| Atomic LogP (AlogP) | 4.93 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of [4-Bromo-2-methyl-5-(1,2,2-trimethylcyclopent-3-en-1-yl)phenyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/4-bromo-2-methyl-5-122-trimethylcyclopent-3-en-1-ylphenyl-acetate.jpg "2D Structure of [4-Bromo-2-methyl-5-(1,2,2-trimethylcyclopent-3-en-1-yl)phenyl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.9268 | 92.68% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7694 | 76.94% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9418 | 94.18% |
| OATP1B3 inhibitior | + | 0.9453 | 94.53% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.7935 | 79.35% |
| P-glycoprotein inhibitior | - | 0.8189 | 81.89% |
| P-glycoprotein substrate | - | 0.8326 | 83.26% |
| CYP3A4 substrate | + | 0.5218 | 52.18% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8512 | 85.12% |
| CYP3A4 inhibition | - | 0.7918 | 79.18% |
| CYP2C9 inhibition | - | 0.5669 | 56.69% |
| CYP2C19 inhibition | - | 0.5074 | 50.74% |
| CYP2D6 inhibition | - | 0.9043 | 90.43% |
| CYP1A2 inhibition | + | 0.5974 | 59.74% |
| CYP2C8 inhibition | - | 0.6963 | 69.63% |
| CYP inhibitory promiscuity | + | 0.5487 | 54.87% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6550 | 65.50% |
| Carcinogenicity (trinary) | Danger | 0.4256 | 42.56% |
| Eye corrosion | - | 0.9596 | 95.96% |
| Eye irritation | - | 0.4790 | 47.90% |
| Skin irritation | - | 0.6487 | 64.87% |
| Skin corrosion | - | 0.9429 | 94.29% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6910 | 69.10% |
| Micronuclear | - | 0.8041 | 80.41% |
| Hepatotoxicity | + | 0.6625 | 66.25% |
| skin sensitisation | + | 0.5669 | 56.69% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | - | 0.5778 | 57.78% |
| Mitochondrial toxicity | - | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.6161 | 61.61% |
| Acute Oral Toxicity (c) | III | 0.6733 | 67.33% |
| Estrogen receptor binding | + | 0.7676 | 76.76% |
| Androgen receptor binding | - | 0.5731 | 57.31% |
| Thyroid receptor binding | + | 0.6666 | 66.66% |
| Glucocorticoid receptor binding | - | 0.5377 | 53.77% |
| Aromatase binding | + | 0.6684 | 66.84% |
| PPAR gamma | + | 0.8494 | 84.94% |
| Honey bee toxicity | - | 0.8508 | 85.08% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| 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 | 96.98% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.05% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.44% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.50% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.89% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.92% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.21% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.43% | 85.14% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.86% | 91.07% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.83% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.61% | 94.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.13% | 95.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.16% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.10% | 99.23% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.02% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 74051892 |
| LOTUS | LTS0269755 |
| wikiData | Q105032852 |