(E)-3-(3,5-Dibromo-2-hydroxy-4-methoxyphenyl)-N-(4-guanidinobutyl)-2-(hydroxyimino)propanamide
| Internal ID | fe29e656-fe93-4663-a5d3-1241b111bf64 |
| Taxonomy | Benzenoids > Phenols > Methoxyphenols |
| IUPAC Name | (2E)-N-[4-(diaminomethylideneamino)butyl]-3-(3,5-dibromo-2-hydroxy-4-methoxyphenyl)-2-hydroxyiminopropanamide |
| SMILES (Canonical) | COC1=C(C=C(C(=C1Br)O)CC(=NO)C(=O)NCCCCN=C(N)N)Br |
| SMILES (Isomeric) | COC1=C(C=C(C(=C1Br)O)C/C(=N\O)/C(=O)NCCCCN=C(N)N)Br |
| InChI | InChI=1S/C15H21Br2N5O4/c1-26-13-9(16)6-8(12(23)11(13)17)7-10(22-25)14(24)20-4-2-3-5-21-15(18)19/h6,23,25H,2-5,7H2,1H3,(H,20,24)(H4,18,19,21)/b22-10+ |
| InChI Key | VQVQKWFMTUMXDY-LSHDLFTRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H21Br2N5O4 |
| Molecular Weight | 495.17 g/mol |
| Exact Mass | 494.99398 g/mol |
| Topological Polar Surface Area (TPSA) | 156.00 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 1.47 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 9 |
| 167394-80-1 |
| purealidin O |
| starbld0009236 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9161 | 91.61% |
| Caco-2 | - | 0.6925 | 69.25% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.8315 | 83.15% |
| OATP2B1 inhibitior | - | 0.8586 | 85.86% |
| OATP1B1 inhibitior | + | 0.8684 | 86.84% |
| OATP1B3 inhibitior | + | 0.9395 | 93.95% |
| MATE1 inhibitior | - | 0.5600 | 56.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.6888 | 68.88% |
| P-glycoprotein inhibitior | - | 0.8014 | 80.14% |
| P-glycoprotein substrate | + | 0.6764 | 67.64% |
| CYP3A4 substrate | + | 0.5678 | 56.78% |
| CYP2C9 substrate | - | 0.8028 | 80.28% |
| CYP2D6 substrate | - | 0.7941 | 79.41% |
| CYP3A4 inhibition | - | 0.6838 | 68.38% |
| CYP2C9 inhibition | - | 0.7490 | 74.90% |
| CYP2C19 inhibition | - | 0.6242 | 62.42% |
| CYP2D6 inhibition | - | 0.7980 | 79.80% |
| CYP1A2 inhibition | - | 0.5956 | 59.56% |
| CYP2C8 inhibition | + | 0.4689 | 46.89% |
| CYP inhibitory promiscuity | - | 0.7170 | 71.70% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.6633 | 66.33% |
| Carcinogenicity (trinary) | Non-required | 0.5835 | 58.35% |
| Eye corrosion | - | 0.9800 | 98.00% |
| Eye irritation | - | 0.8989 | 89.89% |
| Skin irritation | - | 0.7520 | 75.20% |
| Skin corrosion | - | 0.9193 | 91.93% |
| Ames mutagenesis | + | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4411 | 44.11% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8217 | 82.17% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.9322 | 93.22% |
| Acute Oral Toxicity (c) | III | 0.6016 | 60.16% |
| Estrogen receptor binding | + | 0.5939 | 59.39% |
| Androgen receptor binding | + | 0.5406 | 54.06% |
| Thyroid receptor binding | + | 0.7376 | 73.76% |
| Glucocorticoid receptor binding | + | 0.7513 | 75.13% |
| Aromatase binding | + | 0.6750 | 67.50% |
| PPAR gamma | + | 0.6246 | 62.46% |
| Honey bee toxicity | - | 0.9279 | 92.79% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.6548 | 65.48% |
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% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.82% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.62% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.30% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.48% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.24% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.17% | 94.45% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 89.71% | 92.88% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 89.48% | 83.82% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.24% | 98.75% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.50% | 90.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.19% | 90.71% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.81% | 96.95% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 86.10% | 94.42% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 85.39% | 90.24% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.17% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.89% | 94.00% |
| CHEMBL3788 | O00444 | Serine/threonine-protein kinase PLK4 | 83.51% | 83.65% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.54% | 94.73% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 80.71% | 96.25% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 80.23% | 94.01% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10074490 |
| LOTUS | LTS0009189 |
| wikiData | Q105291540 |