10-bromo-N-(5-ethyl-5-methyl-2-oxofuran-3-yl)-3,9-dihydroxyoctadeca-4,6-dienamide
| Internal ID | e9c3881e-2279-4fad-8cd0-7203b8c6fb25 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids and derivatives |
| IUPAC Name | 10-bromo-N-(5-ethyl-5-methyl-2-oxofuran-3-yl)-3,9-dihydroxyoctadeca-4,6-dienamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H40BrNO5/c1-4-6-7-8-9-12-15-20(26)22(29)16-13-10-11-14-19(28)17-23(30)27-21-18-25(3,5-2)32-24(21)31/h10-11,13-14,18-20,22,28-29H,4-9,12,15-17H2,1-3H3,(H,27,30) |
| InChI Key | AKEOLENLJFVVTD-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H40BrNO5 |
| Molecular Weight | 514.50 g/mol |
| Exact Mass | 513.20899 g/mol |
| Topological Polar Surface Area (TPSA) | 95.90 Ų |
| XlogP | 6.10 |
| Atomic LogP (AlogP) | 4.84 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 16 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9039 | 90.39% |
| Caco-2 | - | 0.7780 | 77.80% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.6388 | 63.88% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8124 | 81.24% |
| OATP1B3 inhibitior | + | 0.9221 | 92.21% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7322 | 73.22% |
| BSEP inhibitior | + | 0.8458 | 84.58% |
| P-glycoprotein inhibitior | + | 0.6458 | 64.58% |
| P-glycoprotein substrate | - | 0.5526 | 55.26% |
| CYP3A4 substrate | + | 0.6584 | 65.84% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8636 | 86.36% |
| CYP3A4 inhibition | - | 0.7661 | 76.61% |
| CYP2C9 inhibition | - | 0.7264 | 72.64% |
| CYP2C19 inhibition | - | 0.7305 | 73.05% |
| CYP2D6 inhibition | - | 0.8980 | 89.80% |
| CYP1A2 inhibition | - | 0.8036 | 80.36% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.5412 | 54.12% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8677 | 86.77% |
| Carcinogenicity (trinary) | Non-required | 0.5117 | 51.17% |
| Eye corrosion | - | 0.9845 | 98.45% |
| Eye irritation | - | 0.9484 | 94.84% |
| Skin irritation | - | 0.7325 | 73.25% |
| Skin corrosion | - | 0.9158 | 91.58% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7079 | 70.79% |
| Micronuclear | + | 0.6300 | 63.00% |
| Hepatotoxicity | - | 0.5301 | 53.01% |
| skin sensitisation | - | 0.8253 | 82.53% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.8563 | 85.63% |
| Acute Oral Toxicity (c) | III | 0.5520 | 55.20% |
| Estrogen receptor binding | + | 0.6602 | 66.02% |
| Androgen receptor binding | + | 0.7278 | 72.78% |
| Thyroid receptor binding | - | 0.6382 | 63.82% |
| Glucocorticoid receptor binding | - | 0.4942 | 49.42% |
| Aromatase binding | - | 0.6383 | 63.83% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.8939 | 89.39% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.6899 | 68.99% |
| Fish aquatic toxicity | + | 0.9692 | 96.92% |
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 | 98.49% | 91.11% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 97.99% | 89.63% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.34% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.89% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.88% | 94.45% |
| CHEMBL240 | Q12809 | HERG | 94.46% | 89.76% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.41% | 94.73% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 94.11% | 98.03% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.14% | 96.09% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 87.91% | 92.08% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 87.41% | 85.94% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.36% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.52% | 95.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.43% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.24% | 99.23% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 85.07% | 97.29% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 84.78% | 95.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.50% | 95.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.00% | 97.25% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.46% | 82.69% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.81% | 96.90% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 81.66% | 92.86% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.59% | 92.88% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.40% | 90.71% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.96% | 96.00% |
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 | 73100658 |
| LOTUS | LTS0127645 |
| wikiData | Q103816195 |