Methyl N,N'-bis-(2,3-dibromo-4,5-dihydroxybenzyl)-Y-ureidobutyrate
| Internal ID | 42a86231-585a-47b2-bc2b-dc15573700fd |
| Taxonomy | Benzenoids > Phenols > Benzenediols > Catechols |
| IUPAC Name | methyl 4-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl-[(2,3-dibromo-4,5-dihydroxyphenyl)methylcarbamoyl]amino]butanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H20Br4N2O7/c1-33-13(29)3-2-4-26(8-10-6-12(28)19(31)17(24)15(10)22)20(32)25-7-9-5-11(27)18(30)16(23)14(9)21/h5-6,27-28,30-31H,2-4,7-8H2,1H3,(H,25,32) |
| InChI Key | BANXGRRNHYDBBM-UHFFFAOYSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C20H20Br4N2O7 |
| Molecular Weight | 720.00 g/mol |
| Exact Mass | 719.79630 g/mol |
| Topological Polar Surface Area (TPSA) | 140.00 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 5.22 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 8 |
| Methyl N,N'-bis-(2,3-dibromo-4,5-dihydroxybenzyl)-Y-ureidobutyrate |
| methyl 4-(1,3-bis(2,3-dibromo-4,5-dihydroxybenzyl)ureido)butanoate |
| InChI=1/C20H20Br4N2O7/c1-33-13(29)3-2-4-26(8-10-6-12(28)19(31)17(24)15(10)22)20(32)25-7-9-5-11(27)18(30)16(23)14(9)21/h5-6,27-28,30-31H,2-4,7-8H2,1H3,(H,25,32 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7726 | 77.26% |
| Caco-2 | - | 0.8279 | 82.79% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7858 | 78.58% |
| OATP2B1 inhibitior | + | 0.5727 | 57.27% |
| OATP1B1 inhibitior | + | 0.8374 | 83.74% |
| OATP1B3 inhibitior | + | 0.9304 | 93.04% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.5869 | 58.69% |
| P-glycoprotein inhibitior | - | 0.6323 | 63.23% |
| P-glycoprotein substrate | - | 0.5705 | 57.05% |
| CYP3A4 substrate | + | 0.5874 | 58.74% |
| CYP2C9 substrate | + | 0.6108 | 61.08% |
| CYP2D6 substrate | - | 0.8084 | 80.84% |
| CYP3A4 inhibition | + | 0.6509 | 65.09% |
| CYP2C9 inhibition | - | 0.6879 | 68.79% |
| CYP2C19 inhibition | - | 0.6201 | 62.01% |
| CYP2D6 inhibition | - | 0.7069 | 70.69% |
| CYP1A2 inhibition | - | 0.7181 | 71.81% |
| CYP2C8 inhibition | - | 0.6770 | 67.70% |
| CYP inhibitory promiscuity | + | 0.5163 | 51.63% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7682 | 76.82% |
| Carcinogenicity (trinary) | Non-required | 0.5565 | 55.65% |
| Eye corrosion | - | 0.9883 | 98.83% |
| Eye irritation | - | 0.9108 | 91.08% |
| Skin irritation | - | 0.7665 | 76.65% |
| Skin corrosion | - | 0.9405 | 94.05% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6587 | 65.87% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.5974 | 59.74% |
| skin sensitisation | - | 0.8685 | 86.85% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.7233 | 72.33% |
| Acute Oral Toxicity (c) | III | 0.6348 | 63.48% |
| Estrogen receptor binding | + | 0.7741 | 77.41% |
| Androgen receptor binding | + | 0.7098 | 70.98% |
| Thyroid receptor binding | + | 0.5580 | 55.80% |
| Glucocorticoid receptor binding | + | 0.6677 | 66.77% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | - | 0.5150 | 51.50% |
| Honey bee toxicity | - | 0.9321 | 93.21% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9806 | 98.06% |
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 | 99.71% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.92% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.40% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.93% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.03% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.15% | 94.45% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 87.57% | 95.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.29% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.69% | 90.00% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 84.41% | 95.64% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.03% | 90.71% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.00% | 100.00% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 80.36% | 89.67% |
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 | 11672129 |
| LOTUS | LTS0193235 |
| wikiData | Q104922333 |