[4-Bromo-5-(1,2-dimethyl-2-bicyclo[3.1.0]hexanyl)-2-methylphenyl] acetate
| Internal ID | 9f8164b7-e863-4e28-8989-e60a5a6db224 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | [4-bromo-5-(1,2-dimethyl-2-bicyclo[3.1.0]hexanyl)-2-methylphenyl] acetate |
| SMILES (Canonical) | CC1=CC(=C(C=C1OC(=O)C)C2(CCC3C2(C3)C)C)Br |
| SMILES (Isomeric) | CC1=CC(=C(C=C1OC(=O)C)C2(CCC3C2(C3)C)C)Br |
| InChI | InChI=1S/C17H21BrO2/c1-10-7-14(18)13(8-15(10)20-11(2)19)16(3)6-5-12-9-17(12,16)4/h7-8,12H,5-6,9H2,1-4H3 |
| InChI Key | GXVCGMDUNXZCMZ-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) | 4.76 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of [4-Bromo-5-(1,2-dimethyl-2-bicyclo[3.1.0]hexanyl)-2-methylphenyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/4-bromo-5-12-dimethyl-2-bicyclo310hexanyl-2-methylphenyl-acetate.jpg "2D Structure of [4-Bromo-5-(1,2-dimethyl-2-bicyclo[3.1.0]hexanyl)-2-methylphenyl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.8436 | 84.36% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.7399 | 73.99% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9466 | 94.66% |
| OATP1B3 inhibitior | + | 0.9477 | 94.77% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.6044 | 60.44% |
| P-glycoprotein inhibitior | - | 0.8945 | 89.45% |
| P-glycoprotein substrate | - | 0.7901 | 79.01% |
| CYP3A4 substrate | + | 0.6034 | 60.34% |
| CYP2C9 substrate | + | 0.5888 | 58.88% |
| CYP2D6 substrate | - | 0.8184 | 81.84% |
| CYP3A4 inhibition | - | 0.9049 | 90.49% |
| CYP2C9 inhibition | + | 0.5548 | 55.48% |
| CYP2C19 inhibition | - | 0.5380 | 53.80% |
| CYP2D6 inhibition | - | 0.9250 | 92.50% |
| CYP1A2 inhibition | - | 0.6037 | 60.37% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.7506 | 75.06% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6601 | 66.01% |
| Carcinogenicity (trinary) | Danger | 0.3935 | 39.35% |
| Eye corrosion | - | 0.9796 | 97.96% |
| Eye irritation | - | 0.7858 | 78.58% |
| Skin irritation | - | 0.7047 | 70.47% |
| Skin corrosion | - | 0.9747 | 97.47% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3689 | 36.89% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | - | 0.8144 | 81.44% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.7298 | 72.98% |
| Acute Oral Toxicity (c) | III | 0.4743 | 47.43% |
| Estrogen receptor binding | - | 0.5180 | 51.80% |
| Androgen receptor binding | + | 0.5503 | 55.03% |
| Thyroid receptor binding | + | 0.6205 | 62.05% |
| Glucocorticoid receptor binding | - | 0.5689 | 56.89% |
| Aromatase binding | - | 0.4862 | 48.62% |
| PPAR gamma | + | 0.7799 | 77.99% |
| Honey bee toxicity | - | 0.8462 | 84.62% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| 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 | 95.75% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.30% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.14% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.00% | 95.56% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 85.77% | 89.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.96% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.25% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.01% | 97.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.20% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.76% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.35% | 92.94% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.04% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.70% | 90.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.37% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 74051891 |
| LOTUS | LTS0256809 |
| wikiData | Q105023423 |