pyrrolomycin J
| Internal ID | ed470116-733d-4f05-be99-4108ca9720a8 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Aryl-phenylketones |
| IUPAC Name | (3,5-dichloro-2-methoxyphenyl)-(3,4,5-trichloro-1H-pyrrol-2-yl)methanone |
| SMILES (Canonical) | COC1=C(C=C(C=C1Cl)Cl)C(=O)C2=C(C(=C(N2)Cl)Cl)Cl |
| SMILES (Isomeric) | COC1=C(C=C(C=C1Cl)Cl)C(=O)C2=C(C(=C(N2)Cl)Cl)Cl |
| InChI | InChI=1S/C12H6Cl5NO2/c1-20-11-5(2-4(13)3-6(11)14)10(19)9-7(15)8(16)12(17)18-9/h2-3,18H,1H3 |
| InChI Key | OPEUDILCTNZYOP-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C12H6Cl5NO2 |
| Molecular Weight | 373.40 g/mol |
| Exact Mass | 372.881167 g/mol |
| Topological Polar Surface Area (TPSA) | 42.10 Ų |
| XlogP | 5.80 |
| Atomic LogP (AlogP) | 5.52 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| CHEMBL451925 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.7137 | 71.37% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.6977 | 69.77% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9233 | 92.33% |
| OATP1B3 inhibitior | + | 0.9683 | 96.83% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.4641 | 46.41% |
| P-glycoprotein inhibitior | - | 0.8972 | 89.72% |
| P-glycoprotein substrate | - | 0.9439 | 94.39% |
| CYP3A4 substrate | + | 0.5363 | 53.63% |
| CYP2C9 substrate | - | 0.7544 | 75.44% |
| CYP2D6 substrate | - | 0.7906 | 79.06% |
| CYP3A4 inhibition | - | 0.7461 | 74.61% |
| CYP2C9 inhibition | - | 0.7667 | 76.67% |
| CYP2C19 inhibition | + | 0.7041 | 70.41% |
| CYP2D6 inhibition | - | 0.9209 | 92.09% |
| CYP1A2 inhibition | + | 0.9312 | 93.12% |
| CYP2C8 inhibition | - | 0.5708 | 57.08% |
| CYP inhibitory promiscuity | + | 0.7538 | 75.38% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7087 | 70.87% |
| Carcinogenicity (trinary) | Non-required | 0.5571 | 55.71% |
| Eye corrosion | - | 0.9706 | 97.06% |
| Eye irritation | - | 0.5291 | 52.91% |
| Skin irritation | - | 0.8366 | 83.66% |
| Skin corrosion | - | 0.9293 | 92.93% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5139 | 51.39% |
| Micronuclear | + | 0.6866 | 68.66% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8679 | 86.79% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | - | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.6189 | 61.89% |
| Acute Oral Toxicity (c) | III | 0.6001 | 60.01% |
| Estrogen receptor binding | + | 0.8937 | 89.37% |
| Androgen receptor binding | - | 0.5874 | 58.74% |
| Thyroid receptor binding | + | 0.7738 | 77.38% |
| Glucocorticoid receptor binding | + | 0.9049 | 90.49% |
| Aromatase binding | + | 0.8130 | 81.30% |
| PPAR gamma | + | 0.9030 | 90.30% |
| Honey bee toxicity | - | 0.9671 | 96.71% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5552 | 55.52% |
| Fish aquatic toxicity | + | 0.6656 | 66.56% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.12% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.35% | 91.11% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 93.79% | 96.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 92.12% | 90.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.75% | 96.09% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 90.10% | 92.29% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.92% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.97% | 94.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 86.75% | 97.21% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.67% | 86.33% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 86.58% | 96.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 84.16% | 86.92% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.73% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.54% | 98.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.24% | 98.95% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.47% | 95.50% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 82.36% | 90.24% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.57% | 96.77% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.51% | 93.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11337778 |
| LOTUS | LTS0127945 |
| wikiData | Q77479508 |