Pyrrolomycin A
| Internal ID | a7cfdaf4-9d01-4262-bd84-3c5fcbe4eb42 |
| Taxonomy | Organic 1,3-dipolar compounds > Allyl-type 1,3-dipolar organic compounds > Organic nitro compounds > C-nitro compounds > Nitroaromatic compounds |
| IUPAC Name | 2,3-dichloro-4-nitro-1H-pyrrole |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C4H2Cl2N2O2/c5-3-2(8(9)10)1-7-4(3)6/h1,7H |
| InChI Key | CDHAYBUDIPNGGJ-UHFFFAOYSA-N |
| Popularity | 10 references in papers |
| Molecular Formula | C4H2Cl2N2O2 |
| Molecular Weight | 180.97 g/mol |
| Exact Mass | 179.9493327 g/mol |
| Topological Polar Surface Area (TPSA) | 61.60 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 2.23 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| 2,3-Dichloro-4-nitro-1H-pyrrole |
| 79763-01-2 |
| SF-2080A |
| 2,3-Dichloro-4-nitropyrrole |
| 1H-Pyrrole, 2,3-dichloro-4-nitro- |
| BRN 6195547 |
| Pyrrolmycin-A |
| Pyrrole, 2,3-dichloro-4-nitro- |
| CHEMBL152571 |
| SCHEMBL9124172 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9857 | 98.57% |
| Caco-2 | - | 0.5224 | 52.24% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.8429 | 84.29% |
| Subcellular localzation | Mitochondria | 0.7088 | 70.88% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9146 | 91.46% |
| OATP1B3 inhibitior | + | 0.9441 | 94.41% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.8964 | 89.64% |
| P-glycoprotein inhibitior | - | 0.9800 | 98.00% |
| P-glycoprotein substrate | - | 0.9875 | 98.75% |
| CYP3A4 substrate | - | 0.5926 | 59.26% |
| CYP2C9 substrate | - | 0.7952 | 79.52% |
| CYP2D6 substrate | - | 0.8644 | 86.44% |
| CYP3A4 inhibition | - | 0.8989 | 89.89% |
| CYP2C9 inhibition | - | 0.6507 | 65.07% |
| CYP2C19 inhibition | + | 0.8525 | 85.25% |
| CYP2D6 inhibition | - | 0.7808 | 78.08% |
| CYP1A2 inhibition | + | 0.9190 | 91.90% |
| CYP2C8 inhibition | - | 0.9443 | 94.43% |
| CYP inhibitory promiscuity | + | 0.7301 | 73.01% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5719 | 57.19% |
| Carcinogenicity (trinary) | Non-required | 0.6160 | 61.60% |
| Eye corrosion | - | 0.8391 | 83.91% |
| Eye irritation | + | 0.9901 | 99.01% |
| Skin irritation | + | 0.6283 | 62.83% |
| Skin corrosion | - | 0.9171 | 91.71% |
| Ames mutagenesis | + | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6859 | 68.59% |
| Micronuclear | + | 0.9700 | 97.00% |
| Hepatotoxicity | + | 0.8125 | 81.25% |
| skin sensitisation | + | 0.5286 | 52.86% |
| Respiratory toxicity | - | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.6541 | 65.41% |
| Acute Oral Toxicity (c) | II | 0.4835 | 48.35% |
| Estrogen receptor binding | - | 0.6305 | 63.05% |
| Androgen receptor binding | - | 0.7994 | 79.94% |
| Thyroid receptor binding | - | 0.7727 | 77.27% |
| Glucocorticoid receptor binding | - | 0.6458 | 64.58% |
| Aromatase binding | - | 0.7919 | 79.19% |
| PPAR gamma | - | 0.6555 | 65.55% |
| Honey bee toxicity | - | 0.9221 | 92.21% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.7717 | 77.17% |
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 |
|---|---|---|---|---|
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 90.10% | 92.88% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.05% | 94.45% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 86.29% | 93.81% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.72% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.26% | 94.73% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 84.08% | 86.92% |
| CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 82.96% | 88.84% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.80% | 95.56% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 81.18% | 91.38% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.49% | 90.17% |
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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| There are no matching plants. |
| PubChem | 133275 |
| LOTUS | LTS0131695 |
| wikiData | Q83110280 |