4-Bromo-2-methyl-5-(1,2,2-trimethyl-3-cyclopenten-1-yl)phenol
| Internal ID | e7343870-ee03-4bd0-b7ae-4f01091b3138 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 4-bromo-2-methyl-5-(1,2,2-trimethylcyclopent-3-en-1-yl)phenol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H19BrO/c1-10-8-12(16)11(9-13(10)17)15(4)7-5-6-14(15,2)3/h5-6,8-9,17H,7H2,1-4H3 |
| InChI Key | XLEYZFIMXAGEKY-UHFFFAOYSA-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 | 5.20 |
| Atomic LogP (AlogP) | 4.71 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| XLEYZFIMXAGEKY-UHFFFAOYSA-N |
| 4-Bromo-2-methyl-5-(1,2,2-trimethyl-3-cyclopenten-1-yl)phenol # |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9973 | 99.73% |
| Caco-2 | + | 0.9147 | 91.47% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6742 | 67.42% |
| OATP2B1 inhibitior | - | 0.8596 | 85.96% |
| OATP1B1 inhibitior | + | 0.9201 | 92.01% |
| OATP1B3 inhibitior | + | 0.9471 | 94.71% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.5613 | 56.13% |
| P-glycoprotein inhibitior | - | 0.9709 | 97.09% |
| P-glycoprotein substrate | - | 0.9040 | 90.40% |
| CYP3A4 substrate | - | 0.5360 | 53.60% |
| CYP2C9 substrate | - | 0.7947 | 79.47% |
| CYP2D6 substrate | - | 0.7021 | 70.21% |
| CYP3A4 inhibition | - | 0.6330 | 63.30% |
| CYP2C9 inhibition | + | 0.5904 | 59.04% |
| CYP2C19 inhibition | - | 0.5771 | 57.71% |
| CYP2D6 inhibition | - | 0.8893 | 88.93% |
| CYP1A2 inhibition | + | 0.6235 | 62.35% |
| CYP2C8 inhibition | - | 0.7537 | 75.37% |
| CYP inhibitory promiscuity | + | 0.6471 | 64.71% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.6461 | 64.61% |
| Carcinogenicity (trinary) | Non-required | 0.4641 | 46.41% |
| Eye corrosion | - | 0.8684 | 86.84% |
| Eye irritation | + | 0.8789 | 87.89% |
| Skin irritation | + | 0.5415 | 54.15% |
| Skin corrosion | - | 0.6357 | 63.57% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5204 | 52.04% |
| Micronuclear | - | 0.8441 | 84.41% |
| Hepatotoxicity | + | 0.6500 | 65.00% |
| skin sensitisation | + | 0.6179 | 61.79% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.6111 | 61.11% |
| Mitochondrial toxicity | - | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.8140 | 81.40% |
| Acute Oral Toxicity (c) | III | 0.6986 | 69.86% |
| Estrogen receptor binding | + | 0.7202 | 72.02% |
| Androgen receptor binding | - | 0.5294 | 52.94% |
| Thyroid receptor binding | + | 0.6376 | 63.76% |
| Glucocorticoid receptor binding | + | 0.6071 | 60.71% |
| Aromatase binding | - | 0.5389 | 53.89% |
| PPAR gamma | + | 0.5736 | 57.36% |
| Honey bee toxicity | - | 0.9680 | 96.80% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| 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 | 98.43% | 91.11% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 90.25% | 92.94% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.37% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.16% | 95.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 84.48% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.76% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.04% | 89.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.82% | 99.15% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 80.37% | 89.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 599711 |
| LOTUS | LTS0042301 |
| wikiData | Q104974781 |