Pyrrolomycin B
| Internal ID | d202bbb1-ced8-4a32-8723-1313fa8e19ce |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Halobenzenes > Chlorobenzenes > Dichlorobenzenes |
| IUPAC Name | 2,4-dichloro-6-[(4,5-dichloro-3-nitro-1H-pyrrol-2-yl)methyl]phenol |
| SMILES (Canonical) | C1=C(C=C(C(=C1CC2=C(C(=C(N2)Cl)Cl)[N+](=O)[O-])O)Cl)Cl |
| SMILES (Isomeric) | C1=C(C=C(C(=C1CC2=C(C(=C(N2)Cl)Cl)[N+](=O)[O-])O)Cl)Cl |
| InChI | InChI=1S/C11H6Cl4N2O3/c12-5-1-4(10(18)6(13)3-5)2-7-9(17(19)20)8(14)11(15)16-7/h1,3,16,18H,2H2 |
| InChI Key | ZIOBWQJYKHDNKP-UHFFFAOYSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C11H6Cl4N2O3 |
| Molecular Weight | 356.00 g/mol |
| Exact Mass | 355.910303 g/mol |
| Topological Polar Surface Area (TPSA) | 81.80 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 4.83 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| 79763-00-1 |
| 2,4-dichloro-6-[(4,5-dichloro-3-nitro-1h-pyrrol-2-yl)methyl]phenol |
| SF-2080B |
| DTXSID801000718 |
| Phenol, 2,4-dichloro-6-((4,5-dichloro-3-nitropyrrol-2-yl)methyl)- |
| Phenol, 2,4-dichloro-6-((4,5-dichloro-3-nitro-1H-pyrrol-2-yl)methyl)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9888 | 98.88% |
| Caco-2 | - | 0.7212 | 72.12% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6998 | 69.98% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7219 | 72.19% |
| OATP1B3 inhibitior | + | 0.9318 | 93.18% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.5735 | 57.35% |
| P-glycoprotein inhibitior | - | 0.9220 | 92.20% |
| P-glycoprotein substrate | - | 0.9476 | 94.76% |
| CYP3A4 substrate | + | 0.5678 | 56.78% |
| CYP2C9 substrate | - | 0.7979 | 79.79% |
| CYP2D6 substrate | - | 0.8383 | 83.83% |
| CYP3A4 inhibition | + | 0.5630 | 56.30% |
| CYP2C9 inhibition | + | 0.5993 | 59.93% |
| CYP2C19 inhibition | + | 0.6265 | 62.65% |
| CYP2D6 inhibition | - | 0.6882 | 68.82% |
| CYP1A2 inhibition | + | 0.7653 | 76.53% |
| CYP2C8 inhibition | - | 0.6351 | 63.51% |
| CYP inhibitory promiscuity | + | 0.8527 | 85.27% |
| UGT catelyzed | - | 0.6638 | 66.38% |
| Carcinogenicity (binary) | - | 0.6534 | 65.34% |
| Carcinogenicity (trinary) | Non-required | 0.5262 | 52.62% |
| Eye corrosion | - | 0.9749 | 97.49% |
| Eye irritation | - | 0.7271 | 72.71% |
| Skin irritation | - | 0.6722 | 67.22% |
| Skin corrosion | - | 0.9322 | 93.22% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6522 | 65.22% |
| Micronuclear | + | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.6667 | 66.67% |
| skin sensitisation | - | 0.6327 | 63.27% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.6358 | 63.58% |
| Acute Oral Toxicity (c) | III | 0.5399 | 53.99% |
| Estrogen receptor binding | + | 0.8006 | 80.06% |
| Androgen receptor binding | + | 0.8090 | 80.90% |
| Thyroid receptor binding | + | 0.6276 | 62.76% |
| Glucocorticoid receptor binding | + | 0.9263 | 92.63% |
| Aromatase binding | + | 0.6313 | 63.13% |
| PPAR gamma | + | 0.9377 | 93.77% |
| Honey bee toxicity | - | 0.9359 | 93.59% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.5082 | 50.82% |
| Fish aquatic toxicity | + | 0.9207 | 92.07% |
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 | 97.23% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.22% | 91.11% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 94.69% | 96.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.73% | 94.73% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 93.60% | 86.92% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 92.63% | 89.34% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 91.22% | 97.21% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.34% | 98.95% |
| CHEMBL2104 | Q99571 | P2X purinoceptor 4 | 90.29% | 97.50% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 88.99% | 92.29% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.94% | 86.33% |
| CHEMBL5905 | Q04828 | Aldo-keto reductase family 1 member C1 | 87.53% | 91.79% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.49% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.71% | 95.56% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 82.44% | 86.00% |
| CHEMBL3194 | P02766 | Transthyretin | 81.37% | 90.71% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.33% | 96.09% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 81.09% | 94.80% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 133274 |
| LOTUS | LTS0196595 |
| wikiData | Q82994423 |