Methyl 5-chloro-2-(1-chloroprop-1-enyl)-1-hydroxy-4-oxocyclopent-2-ene-1-carboxylate
| Internal ID | f7dc7bb3-c635-4ebb-937b-81fdcbd89d8d |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols |
| IUPAC Name | methyl 5-chloro-2-(1-chloroprop-1-enyl)-1-hydroxy-4-oxocyclopent-2-ene-1-carboxylate |
| SMILES (Canonical) | CC=C(C1=CC(=O)C(C1(C(=O)OC)O)Cl)Cl |
| SMILES (Isomeric) | CC=C(C1=CC(=O)C(C1(C(=O)OC)O)Cl)Cl |
| InChI | InChI=1S/C10H10Cl2O4/c1-3-6(11)5-4-7(13)8(12)10(5,15)9(14)16-2/h3-4,8,15H,1-2H3 |
| InChI Key | AQUWOLOJGKVYPK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H10Cl2O4 |
| Molecular Weight | 265.09 g/mol |
| Exact Mass | 263.9956142 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 1.15 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9710 | 97.10% |
| Caco-2 | - | 0.5801 | 58.01% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8134 | 81.34% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8793 | 87.93% |
| OATP1B3 inhibitior | + | 0.9392 | 93.92% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.6665 | 66.65% |
| P-glycoprotein inhibitior | - | 0.9400 | 94.00% |
| P-glycoprotein substrate | - | 0.8515 | 85.15% |
| CYP3A4 substrate | + | 0.5438 | 54.38% |
| CYP2C9 substrate | - | 0.8046 | 80.46% |
| CYP2D6 substrate | - | 0.8950 | 89.50% |
| CYP3A4 inhibition | - | 0.9560 | 95.60% |
| CYP2C9 inhibition | - | 0.8823 | 88.23% |
| CYP2C19 inhibition | - | 0.7762 | 77.62% |
| CYP2D6 inhibition | - | 0.8828 | 88.28% |
| CYP1A2 inhibition | - | 0.8974 | 89.74% |
| CYP2C8 inhibition | - | 0.8467 | 84.67% |
| CYP inhibitory promiscuity | - | 0.9444 | 94.44% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6766 | 67.66% |
| Carcinogenicity (trinary) | Danger | 0.6143 | 61.43% |
| Eye corrosion | - | 0.9442 | 94.42% |
| Eye irritation | - | 0.5606 | 56.06% |
| Skin irritation | - | 0.5429 | 54.29% |
| Skin corrosion | - | 0.8623 | 86.23% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7344 | 73.44% |
| Micronuclear | - | 0.5441 | 54.41% |
| Hepatotoxicity | + | 0.5824 | 58.24% |
| skin sensitisation | - | 0.5759 | 57.59% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | - | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.5915 | 59.15% |
| Acute Oral Toxicity (c) | III | 0.6434 | 64.34% |
| Estrogen receptor binding | + | 0.5350 | 53.50% |
| Androgen receptor binding | + | 0.6239 | 62.39% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | - | 0.5574 | 55.74% |
| Aromatase binding | - | 0.8425 | 84.25% |
| PPAR gamma | + | 0.5578 | 55.78% |
| Honey bee toxicity | - | 0.6149 | 61.49% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9465 | 94.65% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.20% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.08% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.95% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.84% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.58% | 91.19% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.53% | 89.34% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 80.93% | 94.23% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 80.51% | 97.53% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.27% | 82.69% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.09% | 91.07% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 72810579 |
| LOTUS | LTS0190393 |
| wikiData | Q103816357 |