methyl 3-[(2R)-3-bromo-5-oxo-2H-furan-2-yl]propanoate
| Internal ID | 46c3acd1-2fda-4f94-8677-3636d9479fb1 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters |
| IUPAC Name | methyl 3-[(2R)-3-bromo-5-oxo-2H-furan-2-yl]propanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C8H9BrO4/c1-12-7(10)3-2-6-5(9)4-8(11)13-6/h4,6H,2-3H2,1H3/t6-/m1/s1 |
| InChI Key | YHOUBGRCTWLEFY-ZCFIWIBFSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C8H9BrO4 |
| Molecular Weight | 249.06 g/mol |
| Exact Mass | 247.96842 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 1.14 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of methyl 3-[(2R)-3-bromo-5-oxo-2H-furan-2-yl]propanoate](https://plantaedb.com/storage/docs/compounds/2023/11/methyl-3-2r-3-bromo-5-oxo-2h-furan-2-ylpropanoate.jpg "2D Structure of methyl 3-[(2R)-3-bromo-5-oxo-2H-furan-2-yl]propanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9849 | 98.49% |
| Caco-2 | + | 0.5743 | 57.43% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.5847 | 58.47% |
| OATP2B1 inhibitior | - | 0.8553 | 85.53% |
| OATP1B1 inhibitior | + | 0.8419 | 84.19% |
| OATP1B3 inhibitior | + | 0.9445 | 94.45% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.9147 | 91.47% |
| P-glycoprotein inhibitior | - | 0.9854 | 98.54% |
| P-glycoprotein substrate | - | 0.9261 | 92.61% |
| CYP3A4 substrate | - | 0.5650 | 56.50% |
| CYP2C9 substrate | - | 0.6076 | 60.76% |
| CYP2D6 substrate | - | 0.8799 | 87.99% |
| CYP3A4 inhibition | - | 0.8323 | 83.23% |
| CYP2C9 inhibition | - | 0.7937 | 79.37% |
| CYP2C19 inhibition | - | 0.7075 | 70.75% |
| CYP2D6 inhibition | - | 0.9153 | 91.53% |
| CYP1A2 inhibition | - | 0.7145 | 71.45% |
| CYP2C8 inhibition | - | 0.9244 | 92.44% |
| CYP inhibitory promiscuity | - | 0.7318 | 73.18% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Danger | 0.5099 | 50.99% |
| Eye corrosion | - | 0.9051 | 90.51% |
| Eye irritation | + | 0.8499 | 84.99% |
| Skin irritation | - | 0.6563 | 65.63% |
| Skin corrosion | - | 0.8891 | 88.91% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6138 | 61.38% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.5799 | 57.99% |
| skin sensitisation | - | 0.8516 | 85.16% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | - | 0.5778 | 57.78% |
| Mitochondrial toxicity | - | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.5815 | 58.15% |
| Acute Oral Toxicity (c) | III | 0.7180 | 71.80% |
| Estrogen receptor binding | - | 0.8381 | 83.81% |
| Androgen receptor binding | - | 0.7265 | 72.65% |
| Thyroid receptor binding | - | 0.8101 | 81.01% |
| Glucocorticoid receptor binding | - | 0.7371 | 73.71% |
| Aromatase binding | - | 0.8692 | 86.92% |
| PPAR gamma | - | 0.8036 | 80.36% |
| Honey bee toxicity | - | 0.9274 | 92.74% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9207 | 92.07% |
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 | 95.54% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.32% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.61% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.55% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.40% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.28% | 99.23% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.12% | 94.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.36% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.75% | 98.95% |
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 | 51002842 |
| LOTUS | LTS0153038 |
| wikiData | Q105348536 |