3-(3-bromo-4-hydroxyphenyl)-N-[2-[2-[[3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyltrisulfanyl]ethyl]-2-hydroxyiminopropanamide
| Internal ID | 003c5b1e-42f5-472c-8c77-d0d9c7f8b44a |
| Taxonomy | Benzenoids > Phenols > Halophenols > Bromophenols > O-bromophenols |
| IUPAC Name | 3-(3-bromo-4-hydroxyphenyl)-N-[2-[2-[[3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyltrisulfanyl]ethyl]-2-hydroxyiminopropanamide |
| SMILES (Canonical) | C1=CC(=C(C=C1CC(=NO)C(=O)NCCSSSCCNC(=O)C(=NO)CC2=CC(=C(C=C2)O)Br)Br)O |
| SMILES (Isomeric) | C1=CC(=C(C=C1CC(=NO)C(=O)NCCSSSCCNC(=O)C(=NO)CC2=CC(=C(C=C2)O)Br)Br)O |
| InChI | InChI=1S/C22H24Br2N4O6S3/c23-15-9-13(1-3-19(15)29)11-17(27-33)21(31)25-5-7-35-37-36-8-6-26-22(32)18(28-34)12-14-2-4-20(30)16(24)10-14/h1-4,9-10,29-30,33-34H,5-8,11-12H2,(H,25,31)(H,26,32) |
| InChI Key | NQBPNNBFMBJPLW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H24Br2N4O6S3 |
| Molecular Weight | 696.50 g/mol |
| Exact Mass | 695.92042 g/mol |
| Topological Polar Surface Area (TPSA) | 240.00 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 4.33 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 14 |
| There are no found synonyms. |
![2D Structure of 3-(3-bromo-4-hydroxyphenyl)-N-[2-[2-[[3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyltrisulfanyl]ethyl]-2-hydroxyiminopropanamide](https://plantaedb.com/storage/docs/compounds/2023/11/cb8d84c0-8570-11ee-917a-c17e7ec7e758.jpg "2D Structure of 3-(3-bromo-4-hydroxyphenyl)-N-[2-[2-[[3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyltrisulfanyl]ethyl]-2-hydroxyiminopropanamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9023 | 90.23% |
| Caco-2 | - | 0.8687 | 86.87% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7146 | 71.46% |
| OATP2B1 inhibitior | + | 0.5681 | 56.81% |
| OATP1B1 inhibitior | + | 0.9034 | 90.34% |
| OATP1B3 inhibitior | + | 0.9343 | 93.43% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.6810 | 68.10% |
| P-glycoprotein inhibitior | + | 0.6860 | 68.60% |
| P-glycoprotein substrate | - | 0.7622 | 76.22% |
| CYP3A4 substrate | - | 0.5295 | 52.95% |
| CYP2C9 substrate | - | 0.8057 | 80.57% |
| CYP2D6 substrate | - | 0.8279 | 82.79% |
| CYP3A4 inhibition | - | 0.5684 | 56.84% |
| CYP2C9 inhibition | - | 0.6471 | 64.71% |
| CYP2C19 inhibition | - | 0.5845 | 58.45% |
| CYP2D6 inhibition | - | 0.8053 | 80.53% |
| CYP1A2 inhibition | - | 0.5767 | 57.67% |
| CYP2C8 inhibition | - | 0.7046 | 70.46% |
| CYP inhibitory promiscuity | + | 0.5000 | 50.00% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.5409 | 54.09% |
| Carcinogenicity (trinary) | Non-required | 0.6007 | 60.07% |
| Eye corrosion | - | 0.9794 | 97.94% |
| Eye irritation | - | 0.8952 | 89.52% |
| Skin irritation | - | 0.7563 | 75.63% |
| Skin corrosion | - | 0.9197 | 91.97% |
| Ames mutagenesis | + | 0.5446 | 54.46% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6465 | 64.65% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8279 | 82.79% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.7967 | 79.67% |
| Acute Oral Toxicity (c) | III | 0.6104 | 61.04% |
| Estrogen receptor binding | + | 0.7393 | 73.93% |
| Androgen receptor binding | + | 0.6983 | 69.83% |
| Thyroid receptor binding | + | 0.6483 | 64.83% |
| Glucocorticoid receptor binding | + | 0.5558 | 55.58% |
| Aromatase binding | + | 0.6745 | 67.45% |
| PPAR gamma | + | 0.7634 | 76.34% |
| Honey bee toxicity | - | 0.8643 | 86.43% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9594 | 95.94% |
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 | 97.62% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.95% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.35% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.67% | 96.09% |
| CHEMBL3959 | P16083 | Quinone reductase 2 | 87.19% | 89.49% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.07% | 90.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.21% | 90.71% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 84.64% | 92.88% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.21% | 94.45% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 84.17% | 90.24% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.62% | 98.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.02% | 95.56% |
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compound!
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| PubChem | 85091386 |
| LOTUS | LTS0003588 |
| wikiData | Q105183692 |