3-(3-bromo-4,5-dihydroxyphenyl)-N-[2-[2-[[3-(3-bromo-4,5-dihydroxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide
| Internal ID | c7c524c0-5ec2-474f-996a-a5b94183e78f |
| Taxonomy | Benzenoids > Phenols > Benzenediols > Catechols |
| IUPAC Name | 3-(3-bromo-4,5-dihydroxyphenyl)-N-[2-[2-[[3-(3-bromo-4,5-dihydroxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H24Br2N4O8S2/c23-13-5-11(9-17(29)19(13)31)7-15(27-35)21(33)25-1-3-37-38-4-2-26-22(34)16(28-36)8-12-6-14(24)20(32)18(30)10-12/h5-6,9-10,29-32,35-36H,1-4,7-8H2,(H,25,33)(H,26,34) |
| InChI Key | CGNRCABPHYMFNH-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H24Br2N4O8S2 |
| Molecular Weight | 696.40 g/mol |
| Exact Mass | 695.93818 g/mol |
| Topological Polar Surface Area (TPSA) | 255.00 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 3.09 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
![2D Structure of 3-(3-bromo-4,5-dihydroxyphenyl)-N-[2-[2-[[3-(3-bromo-4,5-dihydroxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide](https://plantaedb.com/storage/docs/compounds/2023/11/7522c6f0-82c9-11ee-824a-dfb56b3b6da9.jpg "2D Structure of 3-(3-bromo-4,5-dihydroxyphenyl)-N-[2-[2-[[3-(3-bromo-4,5-dihydroxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7149 | 71.49% |
| Caco-2 | - | 0.8654 | 86.54% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6705 | 67.05% |
| OATP2B1 inhibitior | - | 0.7140 | 71.40% |
| OATP1B1 inhibitior | + | 0.8296 | 82.96% |
| OATP1B3 inhibitior | + | 0.9355 | 93.55% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.5553 | 55.53% |
| P-glycoprotein inhibitior | + | 0.6569 | 65.69% |
| P-glycoprotein substrate | - | 0.7496 | 74.96% |
| CYP3A4 substrate | - | 0.5176 | 51.76% |
| CYP2C9 substrate | - | 0.8052 | 80.52% |
| CYP2D6 substrate | - | 0.8321 | 83.21% |
| CYP3A4 inhibition | - | 0.5159 | 51.59% |
| CYP2C9 inhibition | - | 0.7064 | 70.64% |
| CYP2C19 inhibition | - | 0.5868 | 58.68% |
| CYP2D6 inhibition | - | 0.8081 | 80.81% |
| CYP1A2 inhibition | - | 0.6219 | 62.19% |
| CYP2C8 inhibition | - | 0.7690 | 76.90% |
| CYP inhibitory promiscuity | - | 0.6431 | 64.31% |
| UGT catelyzed | - | 0.5638 | 56.38% |
| Carcinogenicity (binary) | - | 0.6009 | 60.09% |
| Carcinogenicity (trinary) | Non-required | 0.5895 | 58.95% |
| Eye corrosion | - | 0.9807 | 98.07% |
| Eye irritation | - | 0.8765 | 87.65% |
| Skin irritation | - | 0.7447 | 74.47% |
| Skin corrosion | - | 0.9163 | 91.63% |
| Ames mutagenesis | - | 0.5224 | 52.24% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4325 | 43.25% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8239 | 82.39% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.8906 | 89.06% |
| Acute Oral Toxicity (c) | III | 0.6067 | 60.67% |
| Estrogen receptor binding | + | 0.7633 | 76.33% |
| Androgen receptor binding | + | 0.7609 | 76.09% |
| Thyroid receptor binding | + | 0.6801 | 68.01% |
| Glucocorticoid receptor binding | + | 0.6125 | 61.25% |
| Aromatase binding | + | 0.6746 | 67.46% |
| PPAR gamma | + | 0.7733 | 77.33% |
| Honey bee toxicity | - | 0.9122 | 91.22% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9780 | 97.80% |
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 | 98.27% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.24% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.47% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.77% | 96.09% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 87.16% | 89.34% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.80% | 90.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 86.50% | 91.24% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.31% | 90.71% |
| CHEMBL3959 | P16083 | Quinone reductase 2 | 85.22% | 89.49% |
| CHEMBL3788 | O00444 | Serine/threonine-protein kinase PLK4 | 84.44% | 83.65% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.51% | 94.45% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.67% | 92.88% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 81.57% | 94.42% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.18% | 94.00% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 80.72% | 94.01% |
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 | 163038626 |
| LOTUS | LTS0167430 |
| wikiData | Q104957945 |