Neopyrrolomycin
| Internal ID | 5894d8d8-821e-4184-a789-afe1fffc3608 |
| Taxonomy | Organoheterocyclic compounds > Pyrroles > Substituted pyrroles > Phenylpyrroles |
| IUPAC Name | 3,4,5-trichloro-2-(2,3-dichloropyrrol-1-yl)phenol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H4Cl5NO/c11-4-1-2-16(10(4)15)9-6(17)3-5(12)7(13)8(9)14/h1-3,17H |
| InChI Key | VQUHAXJBUPCVDX-UHFFFAOYSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C10H4Cl5NO |
| Molecular Weight | 331.40 g/mol |
| Exact Mass | 330.870602 g/mol |
| Topological Polar Surface Area (TPSA) | 25.20 Ų |
| XlogP | 5.40 |
| Atomic LogP (AlogP) | 5.45 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| 131956-34-8 |
| 3,4,5-trichloro-2-(2,3-dichloropyrrol-1-yl)phenol |
| 2-(2,3-Dichloro-1H-pyrrol-1-yl)-3,4,5-trichlorophenol |
| GTPL10962 |
| DTXSID00157280 |
| Phenol, 2-(2,3-dichloro-1H-pyrrol-1-yl)-3,4,5-trichloro- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9909 | 99.09% |
| Caco-2 | + | 0.8643 | 86.43% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.4827 | 48.27% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9204 | 92.04% |
| OATP1B3 inhibitior | + | 0.9333 | 93.33% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.5586 | 55.86% |
| P-glycoprotein inhibitior | - | 0.9530 | 95.30% |
| P-glycoprotein substrate | - | 0.9664 | 96.64% |
| CYP3A4 substrate | - | 0.5759 | 57.59% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7878 | 78.78% |
| CYP3A4 inhibition | - | 0.9483 | 94.83% |
| CYP2C9 inhibition | - | 0.6269 | 62.69% |
| CYP2C19 inhibition | - | 0.5941 | 59.41% |
| CYP2D6 inhibition | - | 0.6614 | 66.14% |
| CYP1A2 inhibition | + | 0.8651 | 86.51% |
| CYP2C8 inhibition | - | 0.8097 | 80.97% |
| CYP inhibitory promiscuity | + | 0.7949 | 79.49% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7196 | 71.96% |
| Carcinogenicity (trinary) | Non-required | 0.4933 | 49.33% |
| Eye corrosion | - | 0.9724 | 97.24% |
| Eye irritation | + | 0.5652 | 56.52% |
| Skin irritation | - | 0.7137 | 71.37% |
| Skin corrosion | - | 0.9277 | 92.77% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8164 | 81.64% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.5467 | 54.67% |
| skin sensitisation | - | 0.7798 | 77.98% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.5969 | 59.69% |
| Acute Oral Toxicity (c) | III | 0.6331 | 63.31% |
| Estrogen receptor binding | + | 0.9226 | 92.26% |
| Androgen receptor binding | - | 0.5829 | 58.29% |
| Thyroid receptor binding | + | 0.8148 | 81.48% |
| Glucocorticoid receptor binding | + | 0.9393 | 93.93% |
| Aromatase binding | + | 0.6299 | 62.99% |
| PPAR gamma | + | 0.9599 | 95.99% |
| Honey bee toxicity | - | 0.9247 | 92.47% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | + | 0.8700 | 87.00% |
| Fish aquatic toxicity | + | 0.8922 | 89.22% |
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 |
|---|---|---|---|---|
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 91.19% | 93.40% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.77% | 91.11% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 87.65% | 89.62% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.27% | 94.45% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 85.09% | 93.81% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.23% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.99% | 86.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.01% | 99.15% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.71% | 91.49% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.47% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.11% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.88% | 96.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 125512 |
| LOTUS | LTS0067059 |
| wikiData | Q83025429 |