(5Z)-3-methoxy-5-[2-(3-methoxy-5-oxo-2H-pyrrol-1-yl)-2-oxoethylidene]-1-methylpyrrol-2-one
| Internal ID | f10c6ac2-ab44-4394-8cdc-19b5b8fde33f |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid imides > N-substituted carboxylic acid imides |
| IUPAC Name | (5Z)-3-methoxy-5-[2-(3-methoxy-5-oxo-2H-pyrrol-1-yl)-2-oxoethylidene]-1-methylpyrrol-2-one |
| SMILES (Canonical) | CN1C(=CC(=O)N2CC(=CC2=O)OC)C=C(C1=O)OC |
| SMILES (Isomeric) | CN1/C(=C\C(=O)N2CC(=CC2=O)OC)/C=C(C1=O)OC |
| InChI | InChI=1S/C13H14N2O5/c1-14-8(4-10(20-3)13(14)18)5-11(16)15-7-9(19-2)6-12(15)17/h4-6H,7H2,1-3H3/b8-5- |
| InChI Key | ZINVYYGMXCWIDQ-YVMONPNESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H14N2O5 |
| Molecular Weight | 278.26 g/mol |
| Exact Mass | 278.09027155 g/mol |
| Topological Polar Surface Area (TPSA) | 76.20 Ų |
| XlogP | -0.70 |
| Atomic LogP (AlogP) | -0.23 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (5Z)-3-methoxy-5-[2-(3-methoxy-5-oxo-2H-pyrrol-1-yl)-2-oxoethylidene]-1-methylpyrrol-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/5z-3-methoxy-5-2-3-methoxy-5-oxo-2h-pyrrol-1-yl-2-oxoethylidene-1-methylpyrrol-2-one.jpg "2D Structure of (5Z)-3-methoxy-5-[2-(3-methoxy-5-oxo-2H-pyrrol-1-yl)-2-oxoethylidene]-1-methylpyrrol-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9133 | 91.33% |
| Caco-2 | + | 0.8108 | 81.08% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.8143 | 81.43% |
| Subcellular localzation | Mitochondria | 0.7487 | 74.87% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9192 | 91.92% |
| OATP1B3 inhibitior | + | 0.9307 | 93.07% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9133 | 91.33% |
| P-glycoprotein inhibitior | - | 0.8921 | 89.21% |
| P-glycoprotein substrate | - | 0.7988 | 79.88% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.7936 | 79.36% |
| CYP2D6 substrate | - | 0.8956 | 89.56% |
| CYP3A4 inhibition | - | 0.9437 | 94.37% |
| CYP2C9 inhibition | - | 0.8616 | 86.16% |
| CYP2C19 inhibition | - | 0.8183 | 81.83% |
| CYP2D6 inhibition | - | 0.9353 | 93.53% |
| CYP1A2 inhibition | - | 0.8598 | 85.98% |
| CYP2C8 inhibition | - | 0.8806 | 88.06% |
| CYP inhibitory promiscuity | - | 0.9383 | 93.83% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.5035 | 50.35% |
| Eye corrosion | - | 0.9723 | 97.23% |
| Eye irritation | - | 0.8514 | 85.14% |
| Skin irritation | - | 0.7814 | 78.14% |
| Skin corrosion | - | 0.9386 | 93.86% |
| Ames mutagenesis | + | 0.5446 | 54.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6179 | 61.79% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.5408 | 54.08% |
| skin sensitisation | - | 0.8782 | 87.82% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.7528 | 75.28% |
| Acute Oral Toxicity (c) | III | 0.5920 | 59.20% |
| Estrogen receptor binding | - | 0.5060 | 50.60% |
| Androgen receptor binding | + | 0.5515 | 55.15% |
| Thyroid receptor binding | - | 0.5803 | 58.03% |
| Glucocorticoid receptor binding | + | 0.5703 | 57.03% |
| Aromatase binding | + | 0.6822 | 68.22% |
| PPAR gamma | - | 0.5648 | 56.48% |
| Honey bee toxicity | - | 0.8843 | 88.43% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | - | 0.7195 | 71.95% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.17% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.86% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.23% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.52% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.26% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.10% | 90.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.27% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.96% | 97.25% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139586720 |
| LOTUS | LTS0042700 |
| wikiData | Q77513062 |