Methyl N'-(2,3-dibromo-4,5-dihydroxybenzyl)-N\'-[3-bromo-2-(2,3-dibromo-4,5-dihydroxybenzyl)-4,5-dihydroxybenzyl]-Y-ureidobutyrate
| Internal ID | a91142f3-a0a8-44e9-aecf-1a70bef51b40 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Diphenylmethanes |
| IUPAC Name | methyl 4-[[[3-bromo-2-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-4,5-dihydroxyphenyl]methyl-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]carbamoyl]amino]butanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H25Br5N2O9/c1-43-18(38)3-2-4-33-27(42)34(10-13-8-17(37)26(41)23(32)20(13)29)9-12-7-16(36)24(39)21(30)14(12)5-11-6-15(35)25(40)22(31)19(11)28/h6-8,35-37,39-41H,2-5,9-10H2,1H3,(H,33,42) |
| InChI Key | AVJJIWRKFRKGJG-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C27H25Br5N2O9 |
| Molecular Weight | 921.00 g/mol |
| Exact Mass | 919.74359 g/mol |
| Topological Polar Surface Area (TPSA) | 180.00 Ų |
| XlogP | 6.00 |
| Atomic LogP (AlogP) | 6.99 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 10 |
| InChI=1/C27H25Br5N2O9/c1-43-18(38)3-2-4-33-27(42)34(10-13-8-17(37)26(41)23(32)20(13)29)9-12-7-16(36)24(39)21(30)14(12)5-11-6-15(35)25(40)22(31)19(11)28/h6-8,35-37,39-41H,2-5,9-10H2,1H3,(H,33,42 |
| Methyl N'-(2,3-dibromo-4,5-dihydroxybenzyl)-N\'-[3-bromo-2-(2,3-dibromo-4,5-dihydroxybenzyl)-4,5-dihydroxybenzyl]-Y-ureidobutyrate |
![2D Structure of Methyl N'-(2,3-dibromo-4,5-dihydroxybenzyl)-N\'-[3-bromo-2-(2,3-dibromo-4,5-dihydroxybenzyl)-4,5-dihydroxybenzyl]-Y-ureidobutyrate](https://plantaedb.com/storage/docs/compounds/2023/11/62331980-83b1-11ee-99f6-d5288a5d8200.jpg "2D Structure of Methyl N'-(2,3-dibromo-4,5-dihydroxybenzyl)-N\'-[3-bromo-2-(2,3-dibromo-4,5-dihydroxybenzyl)-4,5-dihydroxybenzyl]-Y-ureidobutyrate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8048 | 80.48% |
| Caco-2 | - | 0.8713 | 87.13% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7345 | 73.45% |
| OATP2B1 inhibitior | + | 0.5680 | 56.80% |
| OATP1B1 inhibitior | + | 0.7983 | 79.83% |
| OATP1B3 inhibitior | + | 0.9298 | 92.98% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.9245 | 92.45% |
| P-glycoprotein inhibitior | + | 0.6452 | 64.52% |
| P-glycoprotein substrate | + | 0.5363 | 53.63% |
| CYP3A4 substrate | + | 0.6087 | 60.87% |
| CYP2C9 substrate | + | 0.6108 | 61.08% |
| CYP2D6 substrate | - | 0.8084 | 80.84% |
| CYP3A4 inhibition | + | 0.6692 | 66.92% |
| CYP2C9 inhibition | - | 0.7024 | 70.24% |
| CYP2C19 inhibition | - | 0.6824 | 68.24% |
| CYP2D6 inhibition | - | 0.7187 | 71.87% |
| CYP1A2 inhibition | - | 0.7427 | 74.27% |
| CYP2C8 inhibition | - | 0.5833 | 58.33% |
| CYP inhibitory promiscuity | - | 0.5819 | 58.19% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7759 | 77.59% |
| Carcinogenicity (trinary) | Non-required | 0.5571 | 55.71% |
| Eye corrosion | - | 0.9885 | 98.85% |
| Eye irritation | - | 0.9017 | 90.17% |
| Skin irritation | - | 0.7582 | 75.82% |
| Skin corrosion | - | 0.9399 | 93.99% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8358 | 83.58% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.5689 | 56.89% |
| skin sensitisation | - | 0.8679 | 86.79% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.7706 | 77.06% |
| Acute Oral Toxicity (c) | III | 0.6445 | 64.45% |
| Estrogen receptor binding | + | 0.7384 | 73.84% |
| Androgen receptor binding | + | 0.6903 | 69.03% |
| Thyroid receptor binding | + | 0.5435 | 54.35% |
| Glucocorticoid receptor binding | + | 0.6192 | 61.92% |
| Aromatase binding | + | 0.5784 | 57.84% |
| PPAR gamma | + | 0.6156 | 61.56% |
| Honey bee toxicity | - | 0.8686 | 86.86% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9726 | 97.26% |
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 | 99.75% | 91.11% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 99.28% | 95.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.28% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.86% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.96% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.94% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.20% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.09% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.84% | 96.00% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 82.67% | 85.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.14% | 90.00% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 81.67% | 95.64% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.04% | 96.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.17% | 90.71% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.12% | 91.19% |
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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| PubChem | 11686649 |
| LOTUS | LTS0147858 |
| wikiData | Q104919573 |