tryethylhamigeran E
| Internal ID | 6f013056-15fb-43ff-85f5-03cfedd31229 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids |
| IUPAC Name | ethyl 3-bromo-2-ethoxy-6-[(1R,2R,5R)-2-ethoxycarbonyl-2-methyl-5-propan-2-ylcyclopentyl]-4-methylbenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H35BrO5/c1-8-28-21-18(22(26)29-9-2)17(13-15(6)20(21)25)19-16(14(4)5)11-12-24(19,7)23(27)30-10-3/h13-14,16,19H,8-12H2,1-7H3/t16-,19-,24-/m1/s1 |
| InChI Key | RVBGQZLCMIXENV-SWWFSWNPSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C24H35BrO5 |
| Molecular Weight | 483.40 g/mol |
| Exact Mass | 482.16679 g/mol |
| Topological Polar Surface Area (TPSA) | 61.80 Ų |
| XlogP | 6.40 |
| Atomic LogP (AlogP) | 6.05 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 8 |
| CHEMBL482248 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9961 | 99.61% |
| Caco-2 | + | 0.6702 | 67.02% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7560 | 75.60% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9046 | 90.46% |
| OATP1B3 inhibitior | + | 0.9353 | 93.53% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.8534 | 85.34% |
| P-glycoprotein inhibitior | - | 0.4920 | 49.20% |
| P-glycoprotein substrate | - | 0.6677 | 66.77% |
| CYP3A4 substrate | + | 0.6750 | 67.50% |
| CYP2C9 substrate | - | 0.8024 | 80.24% |
| CYP2D6 substrate | - | 0.8423 | 84.23% |
| CYP3A4 inhibition | - | 0.9298 | 92.98% |
| CYP2C9 inhibition | + | 0.6117 | 61.17% |
| CYP2C19 inhibition | - | 0.5847 | 58.47% |
| CYP2D6 inhibition | - | 0.9109 | 91.09% |
| CYP1A2 inhibition | + | 0.5300 | 53.00% |
| CYP2C8 inhibition | + | 0.6217 | 62.17% |
| CYP inhibitory promiscuity | - | 0.6578 | 65.78% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6309 | 63.09% |
| Carcinogenicity (trinary) | Non-required | 0.4236 | 42.36% |
| Eye corrosion | - | 0.9783 | 97.83% |
| Eye irritation | - | 0.8416 | 84.16% |
| Skin irritation | - | 0.8112 | 81.12% |
| Skin corrosion | - | 0.9645 | 96.45% |
| Ames mutagenesis | - | 0.6964 | 69.64% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5518 | 55.18% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.5827 | 58.27% |
| skin sensitisation | - | 0.7877 | 78.77% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.5275 | 52.75% |
| Mitochondrial toxicity | - | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.8425 | 84.25% |
| Acute Oral Toxicity (c) | III | 0.5047 | 50.47% |
| Estrogen receptor binding | + | 0.7528 | 75.28% |
| Androgen receptor binding | + | 0.7681 | 76.81% |
| Thyroid receptor binding | + | 0.6689 | 66.89% |
| Glucocorticoid receptor binding | + | 0.8340 | 83.40% |
| Aromatase binding | + | 0.5890 | 58.90% |
| PPAR gamma | + | 0.7560 | 75.60% |
| Honey bee toxicity | - | 0.8641 | 86.41% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5656 | 56.56% |
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.31% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.86% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.52% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.90% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.35% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.54% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.50% | 94.75% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 88.40% | 89.92% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.52% | 93.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.38% | 93.56% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 85.66% | 91.65% |
| CHEMBL4072 | P07858 | Cathepsin B | 85.42% | 93.67% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.09% | 92.62% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.90% | 95.89% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.80% | 96.47% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.75% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.22% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.43% | 94.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.25% | 93.03% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.97% | 99.17% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 81.84% | 90.24% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.75% | 91.07% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 81.67% | 95.17% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.61% | 89.62% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.23% | 90.71% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.20% | 97.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 10457985 |
| LOTUS | LTS0227699 |
| wikiData | Q105245939 |