(5Z)-3-(2-chloroethyl)-5-[[(1S)-cyclohex-2-en-1-yl]methylidene]-4-methylpyrrol-2-one
| Internal ID | 24b4efec-5372-4f8d-83b9-367357508b91 |
| Taxonomy | Organoheterocyclic compounds > Pyrrolines |
| IUPAC Name | (5Z)-3-(2-chloroethyl)-5-[[(1S)-cyclohex-2-en-1-yl]methylidene]-4-methylpyrrol-2-one |
| SMILES (Canonical) | CC1=C(C(=O)NC1=CC2CCCC=C2)CCCl |
| SMILES (Isomeric) | CC\1=C(C(=O)N/C1=C\[C@H]2CCCC=C2)CCCl |
| InChI | InChI=1S/C14H18ClNO/c1-10-12(7-8-15)14(17)16-13(10)9-11-5-3-2-4-6-11/h3,5,9,11H,2,4,6-8H2,1H3,(H,16,17)/b13-9-/t11-/m1/s1 |
| InChI Key | TYKRNMMBBIULPC-NASPGAHYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C14H18ClNO |
| Molecular Weight | 251.75 g/mol |
| Exact Mass | 251.1076919 g/mol |
| Topological Polar Surface Area (TPSA) | 29.10 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 3.30 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (5Z)-3-(2-chloroethyl)-5-[[(1S)-cyclohex-2-en-1-yl]methylidene]-4-methylpyrrol-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/5z-3-2-chloroethyl-5-1s-cyclohex-2-en-1-ylmethylidene-4-methylpyrrol-2-one.jpg "2D Structure of (5Z)-3-(2-chloroethyl)-5-[[(1S)-cyclohex-2-en-1-yl]methylidene]-4-methylpyrrol-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6441 | 64.41% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.5711 | 57.11% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9158 | 91.58% |
| OATP1B3 inhibitior | + | 0.9371 | 93.71% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.5314 | 53.14% |
| P-glycoprotein inhibitior | - | 0.9333 | 93.33% |
| P-glycoprotein substrate | - | 0.7928 | 79.28% |
| CYP3A4 substrate | + | 0.5840 | 58.40% |
| CYP2C9 substrate | - | 0.6120 | 61.20% |
| CYP2D6 substrate | - | 0.9008 | 90.08% |
| CYP3A4 inhibition | - | 0.6495 | 64.95% |
| CYP2C9 inhibition | - | 0.5281 | 52.81% |
| CYP2C19 inhibition | + | 0.5337 | 53.37% |
| CYP2D6 inhibition | - | 0.8774 | 87.74% |
| CYP1A2 inhibition | + | 0.5490 | 54.90% |
| CYP2C8 inhibition | - | 0.7906 | 79.06% |
| CYP inhibitory promiscuity | + | 0.5904 | 59.04% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8244 | 82.44% |
| Carcinogenicity (trinary) | Non-required | 0.5688 | 56.88% |
| Eye corrosion | - | 0.9321 | 93.21% |
| Eye irritation | - | 0.9878 | 98.78% |
| Skin irritation | - | 0.7367 | 73.67% |
| Skin corrosion | - | 0.8678 | 86.78% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5652 | 56.52% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | - | 0.7774 | 77.74% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.5486 | 54.86% |
| Acute Oral Toxicity (c) | III | 0.6868 | 68.68% |
| Estrogen receptor binding | - | 0.5939 | 59.39% |
| Androgen receptor binding | - | 0.5498 | 54.98% |
| Thyroid receptor binding | + | 0.6302 | 63.02% |
| Glucocorticoid receptor binding | + | 0.6835 | 68.35% |
| Aromatase binding | - | 0.6463 | 64.63% |
| PPAR gamma | + | 0.7823 | 78.23% |
| Honey bee toxicity | - | 0.8528 | 85.28% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.8415 | 84.15% |
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 |
|---|---|---|---|---|
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 97.08% | 89.63% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.99% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.36% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.77% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.87% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.12% | 97.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 89.60% | 93.03% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.40% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.41% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.89% | 97.25% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 86.88% | 94.80% |
| CHEMBL240 | Q12809 | HERG | 86.60% | 89.76% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.86% | 89.34% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 85.30% | 86.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.33% | 90.00% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 82.93% | 90.24% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 82.05% | 95.34% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 82.04% | 93.99% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.80% | 95.89% |
| CHEMBL5957 | P21589 | 5'-nucleotidase | 81.10% | 97.78% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 80.75% | 96.25% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 80.66% | 97.64% |
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 | 11391090 |
| LOTUS | LTS0055934 |
| wikiData | Q105267385 |