N-[2-[2-[[3-(3-bromo-4,5-dihydroxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanamide
| Internal ID | f40fbe0c-6ba5-4222-a4e0-bf62fc87434a |
| Taxonomy | Benzenoids > Phenols > Benzenediols > Catechols |
| IUPAC Name | N-[2-[2-[[3-(3-bromo-4,5-dihydroxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanamide |
| SMILES (Canonical) | C1=CC(=C(C=C1CC(=NO)C(=O)NCCSSCCNC(=O)C(=NO)CC2=CC(=C(C(=C2)Br)O)O)Br)O |
| SMILES (Isomeric) | C1=CC(=C(C=C1CC(=NO)C(=O)NCCSSCCNC(=O)C(=NO)CC2=CC(=C(C(=C2)Br)O)O)Br)O |
| InChI | InChI=1S/C22H24Br2N4O7S2/c23-14-7-12(1-2-18(14)29)9-16(27-34)21(32)25-3-5-36-37-6-4-26-22(33)17(28-35)10-13-8-15(24)20(31)19(30)11-13/h1-2,7-8,11,29-31,34-35H,3-6,9-10H2,(H,25,32)(H,26,33) |
| InChI Key | BOJWQLNXCSQXKS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H24Br2N4O7S2 |
| Molecular Weight | 680.40 g/mol |
| Exact Mass | 679.94327 g/mol |
| Topological Polar Surface Area (TPSA) | 235.00 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 3.39 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
![2D Structure of N-[2-[2-[[3-(3-bromo-4,5-dihydroxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanamide](https://plantaedb.com/storage/docs/compounds/2023/11/a4156b20-85c4-11ee-acb1-1719dc6aa8d3.jpg "2D Structure of N-[2-[2-[[3-(3-bromo-4,5-dihydroxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7149 | 71.49% |
| Caco-2 | - | 0.8672 | 86.72% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6705 | 67.05% |
| OATP2B1 inhibitior | - | 0.7149 | 71.49% |
| OATP1B1 inhibitior | + | 0.8530 | 85.30% |
| OATP1B3 inhibitior | + | 0.9355 | 93.55% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.5189 | 51.89% |
| P-glycoprotein inhibitior | + | 0.6478 | 64.78% |
| P-glycoprotein substrate | - | 0.7033 | 70.33% |
| CYP3A4 substrate | + | 0.5185 | 51.85% |
| 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 | - | 0.6116 | 61.16% |
| CYP inhibitory promiscuity | - | 0.6431 | 64.31% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.6009 | 60.09% |
| Carcinogenicity (trinary) | Non-required | 0.5895 | 58.95% |
| Eye corrosion | - | 0.9807 | 98.07% |
| Eye irritation | - | 0.8907 | 89.07% |
| Skin irritation | - | 0.7447 | 74.47% |
| Skin corrosion | - | 0.9163 | 91.63% |
| Ames mutagenesis | + | 0.5446 | 54.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3698 | 36.98% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8239 | 82.39% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.8709 | 87.09% |
| Acute Oral Toxicity (c) | III | 0.6067 | 60.67% |
| Estrogen receptor binding | + | 0.7419 | 74.19% |
| Androgen receptor binding | + | 0.7700 | 77.00% |
| Thyroid receptor binding | + | 0.6737 | 67.37% |
| Glucocorticoid receptor binding | + | 0.5649 | 56.49% |
| Aromatase binding | + | 0.6805 | 68.05% |
| PPAR gamma | + | 0.7789 | 77.89% |
| Honey bee toxicity | - | 0.8797 | 87.97% |
| Biodegradation | - | 0.9000 | 90.00% |
| 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 | 98.86% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.21% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.82% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.76% | 96.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.40% | 90.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.43% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.93% | 90.71% |
| CHEMBL3959 | P16083 | Quinone reductase 2 | 86.35% | 89.49% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 86.29% | 90.24% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 86.20% | 92.88% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 85.85% | 91.24% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.21% | 95.50% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 83.20% | 94.01% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.77% | 94.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.31% | 99.15% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.87% | 89.34% |
| CHEMBL3788 | O00444 | Serine/threonine-protein kinase PLK4 | 81.40% | 83.65% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 80.71% | 94.42% |
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 | 162928332 |
| LOTUS | LTS0031659 |
| wikiData | Q104939274 |