9-(chloromethylidene)-N-[3-methoxy-5-(2-methyl-5-oxo-2H-pyrrol-1-yl)-5-oxopent-3-enyl]-6-methyltetradeca-4,13-dienamide
| Internal ID | f98f6ea9-cd91-42b0-9051-ae78ced329f1 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid imides > N-substituted carboxylic acid imides |
| IUPAC Name | 9-(chloromethylidene)-N-[3-methoxy-5-(2-methyl-5-oxo-2H-pyrrol-1-yl)-5-oxopent-3-enyl]-6-methyltetradeca-4,13-dienamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H39ClN2O4/c1-5-6-7-11-23(20-28)15-13-21(2)10-8-9-12-25(31)29-18-17-24(34-4)19-27(33)30-22(3)14-16-26(30)32/h5,8,10,14,16,19-22H,1,6-7,9,11-13,15,17-18H2,2-4H3,(H,29,31) |
| InChI Key | PRVBXXHHHXSICY-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C27H39ClN2O4 |
| Molecular Weight | 491.10 g/mol |
| Exact Mass | 490.2598354 g/mol |
| Topological Polar Surface Area (TPSA) | 75.70 Ų |
| XlogP | 5.40 |
| Atomic LogP (AlogP) | 5.57 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 16 |
| There are no found synonyms. |
![2D Structure of 9-(chloromethylidene)-N-[3-methoxy-5-(2-methyl-5-oxo-2H-pyrrol-1-yl)-5-oxopent-3-enyl]-6-methyltetradeca-4,13-dienamide](https://plantaedb.com/storage/docs/compounds/2023/11/44c377e0-8564-11ee-98a2-99c961690e75.jpg "2D Structure of 9-(chloromethylidene)-N-[3-methoxy-5-(2-methyl-5-oxo-2H-pyrrol-1-yl)-5-oxopent-3-enyl]-6-methyltetradeca-4,13-dienamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9849 | 98.49% |
| Caco-2 | - | 0.7778 | 77.78% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6059 | 60.59% |
| OATP2B1 inhibitior | - | 0.8564 | 85.64% |
| OATP1B1 inhibitior | + | 0.8270 | 82.70% |
| OATP1B3 inhibitior | + | 0.9227 | 92.27% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.8514 | 85.14% |
| P-glycoprotein inhibitior | + | 0.7836 | 78.36% |
| P-glycoprotein substrate | + | 0.6923 | 69.23% |
| CYP3A4 substrate | + | 0.7015 | 70.15% |
| CYP2C9 substrate | - | 0.6204 | 62.04% |
| CYP2D6 substrate | - | 0.8833 | 88.33% |
| CYP3A4 inhibition | - | 0.8038 | 80.38% |
| CYP2C9 inhibition | - | 0.8435 | 84.35% |
| CYP2C19 inhibition | - | 0.7375 | 73.75% |
| CYP2D6 inhibition | - | 0.8995 | 89.95% |
| CYP1A2 inhibition | - | 0.7139 | 71.39% |
| CYP2C8 inhibition | + | 0.4661 | 46.61% |
| CYP inhibitory promiscuity | - | 0.9433 | 94.33% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7538 | 75.38% |
| Carcinogenicity (trinary) | Non-required | 0.5706 | 57.06% |
| Eye corrosion | - | 0.9815 | 98.15% |
| Eye irritation | - | 0.9518 | 95.18% |
| Skin irritation | - | 0.7772 | 77.72% |
| Skin corrosion | - | 0.9100 | 91.00% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3833 | 38.33% |
| Micronuclear | + | 0.5900 | 59.00% |
| Hepatotoxicity | - | 0.5054 | 50.54% |
| skin sensitisation | - | 0.8652 | 86.52% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.4595 | 45.95% |
| Acute Oral Toxicity (c) | III | 0.6383 | 63.83% |
| Estrogen receptor binding | + | 0.6754 | 67.54% |
| Androgen receptor binding | + | 0.5515 | 55.15% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.5622 | 56.22% |
| Aromatase binding | - | 0.5726 | 57.26% |
| PPAR gamma | + | 0.6354 | 63.54% |
| Honey bee toxicity | - | 0.7134 | 71.34% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.8505 | 85.05% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.91% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.49% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.52% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.18% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.29% | 94.45% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 91.76% | 89.34% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.63% | 97.25% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.28% | 90.71% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 87.14% | 90.24% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.67% | 96.47% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.34% | 90.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.93% | 96.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 84.91% | 92.88% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.39% | 94.33% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 82.49% | 95.71% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.55% | 100.00% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 81.44% | 96.25% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.42% | 91.07% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.27% | 94.73% |
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 | 73807956 |
| LOTUS | LTS0156624 |
| wikiData | Q104195319 |