Methyl 1-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylate
| Internal ID | 58907bd5-14f1-42ef-b35c-207884fe6ba4 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acid esters |
| IUPAC Name | methyl 1-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylate |
| SMILES (Canonical) | COC(=O)C1CCC(=O)N1CC2=CC(=C(C(=C2Br)Br)O)O |
| SMILES (Isomeric) | COC(=O)C1CCC(=O)N1CC2=CC(=C(C(=C2Br)Br)O)O |
| InChI | InChI=1S/C13H13Br2NO5/c1-21-13(20)7-2-3-9(18)16(7)5-6-4-8(17)12(19)11(15)10(6)14/h4,7,17,19H,2-3,5H2,1H3 |
| InChI Key | ARCCBVHXHHINEZ-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C13H13Br2NO5 |
| Molecular Weight | 423.05 g/mol |
| Exact Mass | 422.91400 g/mol |
| Topological Polar Surface Area (TPSA) | 87.10 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 2.29 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of Methyl 1-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/methyl-1-23-dibromo-45-dihydroxyphenylmethyl-5-oxopyrrolidine-2-carboxylate.jpg "2D Structure of Methyl 1-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.4620 | 46.20% |
| Caco-2 | + | 0.7302 | 73.02% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.7989 | 79.89% |
| OATP2B1 inhibitior | - | 0.7182 | 71.82% |
| OATP1B1 inhibitior | + | 0.9114 | 91.14% |
| OATP1B3 inhibitior | + | 0.9351 | 93.51% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.6461 | 64.61% |
| P-glycoprotein inhibitior | - | 0.9700 | 97.00% |
| P-glycoprotein substrate | - | 0.7491 | 74.91% |
| CYP3A4 substrate | + | 0.5642 | 56.42% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8106 | 81.06% |
| CYP3A4 inhibition | - | 0.7415 | 74.15% |
| CYP2C9 inhibition | - | 0.6585 | 65.85% |
| CYP2C19 inhibition | - | 0.5796 | 57.96% |
| CYP2D6 inhibition | - | 0.8125 | 81.25% |
| CYP1A2 inhibition | - | 0.6396 | 63.96% |
| CYP2C8 inhibition | - | 0.8050 | 80.50% |
| CYP inhibitory promiscuity | - | 0.6198 | 61.98% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8281 | 82.81% |
| Carcinogenicity (trinary) | Non-required | 0.5361 | 53.61% |
| Eye corrosion | - | 0.9876 | 98.76% |
| Eye irritation | - | 0.7356 | 73.56% |
| Skin irritation | - | 0.7877 | 78.77% |
| Skin corrosion | - | 0.9349 | 93.49% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6822 | 68.22% |
| Micronuclear | + | 0.6500 | 65.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8738 | 87.38% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.5953 | 59.53% |
| Acute Oral Toxicity (c) | III | 0.6815 | 68.15% |
| Estrogen receptor binding | + | 0.6155 | 61.55% |
| Androgen receptor binding | + | 0.7043 | 70.43% |
| Thyroid receptor binding | - | 0.6144 | 61.44% |
| Glucocorticoid receptor binding | + | 0.8092 | 80.92% |
| Aromatase binding | - | 0.6670 | 66.70% |
| PPAR gamma | + | 0.5727 | 57.27% |
| Honey bee toxicity | - | 0.9295 | 92.95% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.8748 | 87.48% |
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 | 99.73% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.72% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.79% | 96.09% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 93.87% | 95.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.84% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.95% | 90.71% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.10% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.18% | 99.17% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.49% | 92.62% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.78% | 94.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.64% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.13% | 90.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.07% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.83% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.59% | 95.89% |
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 | 5326091 |
| LOTUS | LTS0105444 |
| wikiData | Q104917217 |