pyrrolomycin G
| Internal ID | 9ddae03a-59b2-42a9-8692-531322420eed |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Halobenzenes > Chlorobenzenes > Dichlorobenzenes |
| IUPAC Name | 2,4-dichloro-6-[(S)-(4,5-dichloro-3-nitro-1H-pyrrol-2-yl)-hydroxymethyl]phenol |
| SMILES (Canonical) | C1=C(C=C(C(=C1C(C2=C(C(=C(N2)Cl)Cl)[N+](=O)[O-])O)O)Cl)Cl |
| SMILES (Isomeric) | C1=C(C=C(C(=C1[C@@H](C2=C(C(=C(N2)Cl)Cl)[N+](=O)[O-])O)O)Cl)Cl |
| InChI | InChI=1S/C11H6Cl4N2O4/c12-3-1-4(9(18)5(13)2-3)10(19)7-8(17(20)21)6(14)11(15)16-7/h1-2,10,16,18-19H/t10-/m0/s1 |
| InChI Key | WKEODUMIDZIAED-JTQLQIEISA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C11H6Cl4N2O4 |
| Molecular Weight | 372.00 g/mol |
| Exact Mass | 371.905217 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 4.32 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| CHEMBL464559 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9358 | 93.58% |
| Caco-2 | - | 0.7698 | 76.98% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.5602 | 56.02% |
| OATP2B1 inhibitior | - | 0.8575 | 85.75% |
| OATP1B1 inhibitior | + | 0.7779 | 77.79% |
| OATP1B3 inhibitior | + | 0.9386 | 93.86% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.5729 | 57.29% |
| P-glycoprotein inhibitior | - | 0.9027 | 90.27% |
| P-glycoprotein substrate | - | 0.9029 | 90.29% |
| CYP3A4 substrate | + | 0.5734 | 57.34% |
| CYP2C9 substrate | - | 0.7778 | 77.78% |
| CYP2D6 substrate | - | 0.8445 | 84.45% |
| CYP3A4 inhibition | - | 0.7811 | 78.11% |
| CYP2C9 inhibition | + | 0.6271 | 62.71% |
| CYP2C19 inhibition | - | 0.6173 | 61.73% |
| CYP2D6 inhibition | - | 0.8483 | 84.83% |
| CYP1A2 inhibition | + | 0.7676 | 76.76% |
| CYP2C8 inhibition | - | 0.6239 | 62.39% |
| CYP inhibitory promiscuity | + | 0.7112 | 71.12% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.5631 | 56.31% |
| Carcinogenicity (trinary) | Non-required | 0.5658 | 56.58% |
| Eye corrosion | - | 0.9794 | 97.94% |
| Eye irritation | - | 0.8243 | 82.43% |
| Skin irritation | - | 0.6642 | 66.42% |
| Skin corrosion | - | 0.9292 | 92.92% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8018 | 80.18% |
| Micronuclear | + | 0.9900 | 99.00% |
| Hepatotoxicity | + | 0.7126 | 71.26% |
| skin sensitisation | - | 0.6410 | 64.10% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.5213 | 52.13% |
| Nephrotoxicity | - | 0.5950 | 59.50% |
| Acute Oral Toxicity (c) | III | 0.5812 | 58.12% |
| Estrogen receptor binding | + | 0.8129 | 81.29% |
| Androgen receptor binding | + | 0.7492 | 74.92% |
| Thyroid receptor binding | + | 0.7193 | 71.93% |
| Glucocorticoid receptor binding | + | 0.9047 | 90.47% |
| Aromatase binding | + | 0.6336 | 63.36% |
| PPAR gamma | + | 0.9239 | 92.39% |
| Honey bee toxicity | - | 0.9118 | 91.18% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | + | 0.5382 | 53.82% |
| Fish aquatic toxicity | + | 0.9328 | 93.28% |
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 | 98.51% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.07% | 91.11% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 95.47% | 92.29% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 94.28% | 86.92% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 93.89% | 97.21% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.92% | 98.95% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 92.09% | 96.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.06% | 94.73% |
| CHEMBL5905 | Q04828 | Aldo-keto reductase family 1 member C1 | 90.24% | 91.79% |
| CHEMBL2104 | Q99571 | P2X purinoceptor 4 | 88.54% | 97.50% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 85.62% | 97.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.49% | 95.56% |
| CHEMBL3286 | P00749 | Urokinase-type plasminogen activator | 84.15% | 97.88% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 83.74% | 93.81% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.60% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.40% | 90.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.87% | 90.71% |
| CHEMBL3194 | P02766 | Transthyretin | 80.94% | 90.71% |
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 | 11360758 |
| LOTUS | LTS0190837 |
| wikiData | Q77492725 |