Methyl 1-[[3-bromo-2-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-4,5-dihydroxyphenyl]methyl]-5-oxopyrrolidine-2-carboxylate
| Internal ID | 11a80390-17ed-4438-bab5-a4e64738285f |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Diphenylmethanes |
| IUPAC Name | methyl 1-[[3-bromo-2-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-4,5-dihydroxyphenyl]methyl]-5-oxopyrrolidine-2-carboxylate |
| SMILES (Canonical) | COC(=O)C1CCC(=O)N1CC2=CC(=C(C(=C2CC3=CC(=C(C(=C3Br)Br)O)O)Br)O)O |
| SMILES (Isomeric) | COC(=O)C1CCC(=O)N1CC2=CC(=C(C(=C2CC3=CC(=C(C(=C3Br)Br)O)O)Br)O)O |
| InChI | InChI=1S/C20H18Br3NO7/c1-31-20(30)11-2-3-14(27)24(11)7-9-6-13(26)18(28)16(22)10(9)4-8-5-12(25)19(29)17(23)15(8)21/h5-6,11,25-26,28-29H,2-4,7H2,1H3 |
| InChI Key | JTKHRHBOOCMXFM-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H18Br3NO7 |
| Molecular Weight | 624.10 g/mol |
| Exact Mass | 622.86129 g/mol |
| Topological Polar Surface Area (TPSA) | 128.00 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 4.05 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of Methyl 1-[[3-bromo-2-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-4,5-dihydroxyphenyl]methyl]-5-oxopyrrolidine-2-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/7ac4dd30-876e-11ee-9f13-d961bdc7b323.jpg "2D Structure of Methyl 1-[[3-bromo-2-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-4,5-dihydroxyphenyl]methyl]-5-oxopyrrolidine-2-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.4844 | 48.44% |
| Caco-2 | - | 0.7104 | 71.04% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7973 | 79.73% |
| OATP2B1 inhibitior | - | 0.5655 | 56.55% |
| OATP1B1 inhibitior | + | 0.8887 | 88.87% |
| OATP1B3 inhibitior | + | 0.9312 | 93.12% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.6532 | 65.32% |
| P-glycoprotein inhibitior | - | 0.7704 | 77.04% |
| P-glycoprotein substrate | - | 0.6084 | 60.84% |
| CYP3A4 substrate | + | 0.6003 | 60.03% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8106 | 81.06% |
| CYP3A4 inhibition | + | 0.5977 | 59.77% |
| CYP2C9 inhibition | - | 0.5247 | 52.47% |
| CYP2C19 inhibition | + | 0.5419 | 54.19% |
| CYP2D6 inhibition | - | 0.7858 | 78.58% |
| CYP1A2 inhibition | - | 0.6520 | 65.20% |
| CYP2C8 inhibition | - | 0.6857 | 68.57% |
| CYP inhibitory promiscuity | + | 0.5998 | 59.98% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8059 | 80.59% |
| Carcinogenicity (trinary) | Non-required | 0.5066 | 50.66% |
| Eye corrosion | - | 0.9894 | 98.94% |
| Eye irritation | - | 0.8441 | 84.41% |
| Skin irritation | - | 0.7982 | 79.82% |
| Skin corrosion | - | 0.9380 | 93.80% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7105 | 71.05% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.6012 | 60.12% |
| skin sensitisation | - | 0.8849 | 88.49% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.7026 | 70.26% |
| Acute Oral Toxicity (c) | III | 0.6955 | 69.55% |
| Estrogen receptor binding | + | 0.8453 | 84.53% |
| Androgen receptor binding | + | 0.7501 | 75.01% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.7197 | 71.97% |
| Aromatase binding | + | 0.6237 | 62.37% |
| PPAR gamma | - | 0.5112 | 51.12% |
| Honey bee toxicity | - | 0.8736 | 87.36% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9627 | 96.27% |
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 | 99.74% | 91.11% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 97.70% | 95.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.85% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.78% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.59% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.03% | 90.71% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.71% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.55% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.90% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.56% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.38% | 99.17% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.92% | 94.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.72% | 90.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.59% | 92.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.38% | 86.33% |
| CHEMBL3891 | P07384 | Calpain 1 | 81.08% | 93.04% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.75% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 11319566 |
| LOTUS | LTS0193449 |
| wikiData | Q105134822 |