pyrrolomycin H
| Internal ID | 790f4996-0f03-4bdb-84b2-e502f83e0ff5 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Halobenzenes > Chlorobenzenes > Dichlorobenzenes |
| IUPAC Name | (S)-(3,5-dichloro-2-methoxyphenyl)-(4,5-dichloro-3-nitro-1H-pyrrol-2-yl)methanol |
| SMILES (Canonical) | COC1=C(C=C(C=C1Cl)Cl)C(C2=C(C(=C(N2)Cl)Cl)[N+](=O)[O-])O |
| SMILES (Isomeric) | COC1=C(C=C(C=C1Cl)Cl)[C@@H](C2=C(C(=C(N2)Cl)Cl)[N+](=O)[O-])O |
| InChI | InChI=1S/C12H8Cl4N2O4/c1-22-11-5(2-4(13)3-6(11)14)10(19)8-9(18(20)21)7(15)12(16)17-8/h2-3,10,17,19H,1H3/t10-/m0/s1 |
| InChI Key | VVULWSWLJUXPTK-JTQLQIEISA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C12H8Cl4N2O4 |
| Molecular Weight | 386.00 g/mol |
| Exact Mass | 385.920867 g/mol |
| Topological Polar Surface Area (TPSA) | 91.10 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 4.63 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| CHEMBL513636 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9538 | 95.38% |
| Caco-2 | - | 0.5918 | 59.18% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.6027 | 60.27% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8774 | 87.74% |
| OATP1B3 inhibitior | + | 0.9407 | 94.07% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.5771 | 57.71% |
| P-glycoprotein inhibitior | - | 0.8676 | 86.76% |
| P-glycoprotein substrate | - | 0.8739 | 87.39% |
| CYP3A4 substrate | + | 0.5977 | 59.77% |
| CYP2C9 substrate | - | 0.7778 | 77.78% |
| CYP2D6 substrate | - | 0.8300 | 83.00% |
| CYP3A4 inhibition | - | 0.7557 | 75.57% |
| CYP2C9 inhibition | + | 0.7186 | 71.86% |
| CYP2C19 inhibition | - | 0.5000 | 50.00% |
| CYP2D6 inhibition | - | 0.7894 | 78.94% |
| CYP1A2 inhibition | + | 0.7397 | 73.97% |
| CYP2C8 inhibition | - | 0.5941 | 59.41% |
| CYP inhibitory promiscuity | + | 0.7776 | 77.76% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.5731 | 57.31% |
| Carcinogenicity (trinary) | Non-required | 0.5647 | 56.47% |
| Eye corrosion | - | 0.9801 | 98.01% |
| Eye irritation | - | 0.9401 | 94.01% |
| Skin irritation | - | 0.7555 | 75.55% |
| Skin corrosion | - | 0.9392 | 93.92% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7173 | 71.73% |
| Micronuclear | + | 0.9900 | 99.00% |
| Hepatotoxicity | + | 0.6626 | 66.26% |
| skin sensitisation | - | 0.7878 | 78.78% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.4501 | 45.01% |
| Acute Oral Toxicity (c) | III | 0.5727 | 57.27% |
| Estrogen receptor binding | + | 0.8388 | 83.88% |
| Androgen receptor binding | + | 0.6712 | 67.12% |
| Thyroid receptor binding | + | 0.6918 | 69.18% |
| Glucocorticoid receptor binding | + | 0.9220 | 92.20% |
| Aromatase binding | + | 0.5689 | 56.89% |
| PPAR gamma | + | 0.8513 | 85.13% |
| Honey bee toxicity | - | 0.9049 | 90.49% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5218 | 52.18% |
| Fish aquatic toxicity | + | 0.9213 | 92.13% |
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 | 98.95% | 94.45% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 96.00% | 92.29% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 95.40% | 86.92% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 95.05% | 96.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 94.45% | 97.21% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.57% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.80% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.18% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.72% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.94% | 96.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.23% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.33% | 95.56% |
| CHEMBL3286 | P00749 | Urokinase-type plasminogen activator | 82.57% | 97.88% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.94% | 96.00% |
| CHEMBL2104 | Q99571 | P2X purinoceptor 4 | 81.63% | 97.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.44% | 99.17% |
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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| PubChem | 11303705 |
| LOTUS | LTS0246639 |
| wikiData | Q77571700 |