pyrrolomycin F2a
| Internal ID | e2e28596-20dc-401b-8d71-18eabfa2c18b |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Aryl-phenylketones |
| IUPAC Name | (5-bromo-2-hydroxyphenyl)-(3,5-dibromo-4-chloro-1H-pyrrol-2-yl)methanone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H5Br3ClNO2/c12-4-1-2-6(17)5(3-4)10(18)9-7(13)8(15)11(14)16-9/h1-3,16-17H |
| InChI Key | QPLVRXNITVEQGA-UHFFFAOYSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C11H5Br3ClNO2 |
| Molecular Weight | 458.33 g/mol |
| Exact Mass | 456.75384 g/mol |
| Topological Polar Surface Area (TPSA) | 53.10 Ų |
| XlogP | 5.60 |
| Atomic LogP (AlogP) | 4.89 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| 88477-78-5 |
| (5-bromo-2-hydroxyphenyl)(3,5-dibromo-4-chloro-1H-pyrrol-2-yl)methanone |
| CHEMBL4069856 |
| (5-bromo-2-hydroxyphenyl)-(3,5-dibromo-4-chloro-1H-pyrrol-2-yl)methanone |
| DTXSID30237069 |
| BDBM50530359 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6564 | 65.64% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6777 | 67.77% |
| OATP2B1 inhibitior | - | 0.7176 | 71.76% |
| OATP1B1 inhibitior | + | 0.9336 | 93.36% |
| OATP1B3 inhibitior | + | 0.9395 | 93.95% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.7722 | 77.22% |
| P-glycoprotein inhibitior | - | 0.9269 | 92.69% |
| P-glycoprotein substrate | - | 0.9660 | 96.60% |
| CYP3A4 substrate | - | 0.5152 | 51.52% |
| CYP2C9 substrate | - | 0.6189 | 61.89% |
| CYP2D6 substrate | - | 0.8512 | 85.12% |
| CYP3A4 inhibition | - | 0.7449 | 74.49% |
| CYP2C9 inhibition | - | 0.7050 | 70.50% |
| CYP2C19 inhibition | - | 0.5153 | 51.53% |
| CYP2D6 inhibition | - | 0.8722 | 87.22% |
| CYP1A2 inhibition | + | 0.8440 | 84.40% |
| CYP2C8 inhibition | + | 0.6331 | 63.31% |
| CYP inhibitory promiscuity | + | 0.5128 | 51.28% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7023 | 70.23% |
| Carcinogenicity (trinary) | Non-required | 0.6206 | 62.06% |
| Eye corrosion | - | 0.9747 | 97.47% |
| Eye irritation | + | 0.7350 | 73.50% |
| Skin irritation | - | 0.7584 | 75.84% |
| Skin corrosion | - | 0.9537 | 95.37% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7650 | 76.50% |
| Micronuclear | + | 0.7433 | 74.33% |
| Hepatotoxicity | + | 0.8125 | 81.25% |
| skin sensitisation | - | 0.7170 | 71.70% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | - | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.6352 | 63.52% |
| Acute Oral Toxicity (c) | III | 0.5113 | 51.13% |
| Estrogen receptor binding | - | 0.5286 | 52.86% |
| Androgen receptor binding | + | 0.7256 | 72.56% |
| Thyroid receptor binding | + | 0.7086 | 70.86% |
| Glucocorticoid receptor binding | + | 0.8967 | 89.67% |
| Aromatase binding | + | 0.8345 | 83.45% |
| PPAR gamma | + | 0.8667 | 86.67% |
| Honey bee toxicity | - | 0.9413 | 94.13% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5653 | 56.53% |
| Fish aquatic toxicity | + | 0.7441 | 74.41% |
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 | 96.83% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.44% | 91.11% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.51% | 99.15% |
| CHEMBL3194 | P02766 | Transthyretin | 88.39% | 90.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.20% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.75% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.74% | 98.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.87% | 94.73% |
| CHEMBL4617 | P11086 | Phenylethanolamine N-methyltransferase | 84.82% | 81.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.87% | 94.00% |
| CHEMBL1811 | P34995 | Prostanoid EP1 receptor | 83.45% | 95.71% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 83.07% | 83.57% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 81.16% | 96.12% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.45% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.10% | 96.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 181928 |
| LOTUS | LTS0156705 |
| wikiData | Q83119152 |