Pyrrolomycin D
| Internal ID | a1cf70ea-36cc-461a-9dd5-1ca6301a3a72 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Aryl-phenylketones |
| IUPAC Name | (3,5-dichloro-2-hydroxyphenyl)-(3,4,5-trichloro-1H-pyrrol-2-yl)methanone |
| SMILES (Canonical) | C1=C(C=C(C(=C1C(=O)C2=C(C(=C(N2)Cl)Cl)Cl)O)Cl)Cl |
| SMILES (Isomeric) | C1=C(C=C(C(=C1C(=O)C2=C(C(=C(N2)Cl)Cl)Cl)O)Cl)Cl |
| InChI | InChI=1S/C11H4Cl5NO2/c12-3-1-4(9(18)5(13)2-3)10(19)8-6(14)7(15)11(16)17-8/h1-2,17-18H |
| InChI Key | IJODRMYZNYTFTC-UHFFFAOYSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C11H4Cl5NO2 |
| Molecular Weight | 359.40 g/mol |
| Exact Mass | 358.865517 g/mol |
| Topological Polar Surface Area (TPSA) | 53.10 Ų |
| XlogP | 6.10 |
| Atomic LogP (AlogP) | 5.22 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| 81910-07-8 |
| Antibiotic SF 2080D |
| SF 2080D |
| (3,5-Dichloro-2-hydroxyphenyl)(3,4,5-trichloro-1H-pyrrol-2-yl)methanone |
| CHEMBL4101922 |
| DTXSID90231462 |
| Methanone, (3,5-dichloro-2-hydroxyphenyl)(3,4,5-trichloro-1H-pyrrol-2-yl)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.6091 | 60.91% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.7328 | 73.28% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8408 | 84.08% |
| OATP1B3 inhibitior | + | 0.9396 | 93.96% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.6388 | 63.88% |
| P-glycoprotein inhibitior | - | 0.9303 | 93.03% |
| P-glycoprotein substrate | - | 0.9578 | 95.78% |
| CYP3A4 substrate | + | 0.5064 | 50.64% |
| CYP2C9 substrate | - | 0.6110 | 61.10% |
| CYP2D6 substrate | - | 0.8517 | 85.17% |
| CYP3A4 inhibition | - | 0.8133 | 81.33% |
| CYP2C9 inhibition | - | 0.8022 | 80.22% |
| CYP2C19 inhibition | - | 0.6135 | 61.35% |
| CYP2D6 inhibition | - | 0.8497 | 84.97% |
| CYP1A2 inhibition | + | 0.8242 | 82.42% |
| CYP2C8 inhibition | - | 0.6264 | 62.64% |
| CYP inhibitory promiscuity | - | 0.5549 | 55.49% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6991 | 69.91% |
| Carcinogenicity (trinary) | Non-required | 0.6668 | 66.68% |
| Eye corrosion | - | 0.9799 | 97.99% |
| Eye irritation | + | 0.7168 | 71.68% |
| Skin irritation | - | 0.7456 | 74.56% |
| Skin corrosion | - | 0.9590 | 95.90% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7735 | 77.35% |
| Micronuclear | + | 0.7433 | 74.33% |
| Hepatotoxicity | + | 0.6750 | 67.50% |
| skin sensitisation | - | 0.6986 | 69.86% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | - | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.5748 | 57.48% |
| Acute Oral Toxicity (c) | III | 0.4683 | 46.83% |
| Estrogen receptor binding | + | 0.8248 | 82.48% |
| Androgen receptor binding | + | 0.5322 | 53.22% |
| Thyroid receptor binding | + | 0.7670 | 76.70% |
| Glucocorticoid receptor binding | + | 0.8986 | 89.86% |
| Aromatase binding | + | 0.6949 | 69.49% |
| PPAR gamma | + | 0.9360 | 93.60% |
| Honey bee toxicity | - | 0.9608 | 96.08% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.5531 | 55.31% |
| Fish aquatic toxicity | + | 0.7078 | 70.78% |
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 | 97.00% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.16% | 94.45% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 90.54% | 92.29% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.78% | 94.73% |
| CHEMBL5905 | Q04828 | Aldo-keto reductase family 1 member C1 | 89.66% | 91.79% |
| CHEMBL3194 | P02766 | Transthyretin | 88.69% | 90.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.52% | 90.00% |
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 86.85% | 93.24% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 86.74% | 89.63% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 86.72% | 95.52% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.71% | 96.95% |
| CHEMBL5847 | P52895 | Aldo-keto reductase family 1 member C2 | 85.74% | 92.50% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.66% | 97.21% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.01% | 98.95% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 84.18% | 96.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.64% | 93.03% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.92% | 86.92% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.72% | 89.34% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.61% | 95.56% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 81.50% | 94.42% |
| CHEMBL1811 | P34995 | Prostanoid EP1 receptor | 81.35% | 95.71% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 81.00% | 96.21% |
| CHEMBL3286 | P00749 | Urokinase-type plasminogen activator | 80.08% | 97.88% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 133780 |
| LOTUS | LTS0161557 |
| wikiData | Q83112403 |