4-Bromo-6-(1,2-dimethyl-2-bicyclo[3.1.0]hexanyl)-2-iodo-3-methylphenol
| Internal ID | 02ae5288-e5ec-47e4-a73e-d9a779fac41b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 4-bromo-6-(1,2-dimethyl-2-bicyclo[3.1.0]hexanyl)-2-iodo-3-methylphenol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H18BrIO/c1-8-11(16)6-10(13(18)12(8)17)14(2)5-4-9-7-15(9,14)3/h6,9,18H,4-5,7H2,1-3H3 |
| InChI Key | FYVRRGGZWREWDC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H18BrIO |
| Molecular Weight | 421.11 g/mol |
| Exact Mass | 419.95858 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 6.00 |
| Atomic LogP (AlogP) | 5.15 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 4-Bromo-6-(1,2-dimethyl-2-bicyclo[3.1.0]hexanyl)-2-iodo-3-methylphenol](https://plantaedb.com/storage/docs/compounds/2023/11/4-bromo-6-12-dimethyl-2-bicyclo310hexanyl-2-iodo-3-methylphenol.jpg "2D Structure of 4-Bromo-6-(1,2-dimethyl-2-bicyclo[3.1.0]hexanyl)-2-iodo-3-methylphenol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9934 | 99.34% |
| Caco-2 | + | 0.8923 | 89.23% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6632 | 66.32% |
| OATP2B1 inhibitior | - | 0.8520 | 85.20% |
| OATP1B1 inhibitior | + | 0.8348 | 83.48% |
| OATP1B3 inhibitior | + | 0.9378 | 93.78% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.6403 | 64.03% |
| P-glycoprotein inhibitior | - | 0.9402 | 94.02% |
| P-glycoprotein substrate | - | 0.8167 | 81.67% |
| CYP3A4 substrate | + | 0.5766 | 57.66% |
| CYP2C9 substrate | + | 0.7928 | 79.28% |
| CYP2D6 substrate | + | 0.3623 | 36.23% |
| CYP3A4 inhibition | - | 0.7899 | 78.99% |
| CYP2C9 inhibition | + | 0.5163 | 51.63% |
| CYP2C19 inhibition | - | 0.6652 | 66.52% |
| CYP2D6 inhibition | - | 0.8962 | 89.62% |
| CYP1A2 inhibition | + | 0.5621 | 56.21% |
| CYP2C8 inhibition | + | 0.6263 | 62.63% |
| CYP inhibitory promiscuity | - | 0.5477 | 54.77% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.6001 | 60.01% |
| Carcinogenicity (trinary) | Non-required | 0.4227 | 42.27% |
| Eye corrosion | - | 0.9660 | 96.60% |
| Eye irritation | - | 0.5169 | 51.69% |
| Skin irritation | - | 0.6596 | 65.96% |
| Skin corrosion | - | 0.9110 | 91.10% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4787 | 47.87% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.5328 | 53.28% |
| skin sensitisation | - | 0.7678 | 76.78% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.8808 | 88.08% |
| Acute Oral Toxicity (c) | III | 0.5783 | 57.83% |
| Estrogen receptor binding | + | 0.6422 | 64.22% |
| Androgen receptor binding | + | 0.6111 | 61.11% |
| Thyroid receptor binding | + | 0.6761 | 67.61% |
| Glucocorticoid receptor binding | + | 0.7053 | 70.53% |
| Aromatase binding | - | 0.5908 | 59.08% |
| PPAR gamma | + | 0.7371 | 73.71% |
| Honey bee toxicity | - | 0.9547 | 95.47% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.7300 | 73.00% |
| 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 | 95.93% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.17% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.52% | 95.56% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 87.86% | 89.62% |
| CHEMBL240 | Q12809 | HERG | 87.81% | 89.76% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.02% | 95.89% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.88% | 91.49% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.77% | 97.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.49% | 92.94% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 83.77% | 89.05% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.75% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.72% | 94.45% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.39% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162978883 |
| LOTUS | LTS0122246 |
| wikiData | Q105004754 |