(2E,4E)-N-[3-[4-[(2E,4E)-hexa-2,4-dienoyl]-5-hydroxy-3-oxo-1,2-dihydropyrrol-2-yl]propyl]hexa-2,4-dienamide
| Internal ID | af95b4eb-a485-4383-ba22-ea53ca7cfd41 |
| Taxonomy | Organoheterocyclic compounds > Pyrrolines |
| IUPAC Name | (2E,4E)-N-[3-[4-[(2E,4E)-hexa-2,4-dienoyl]-5-hydroxy-3-oxo-1,2-dihydropyrrol-2-yl]propyl]hexa-2,4-dienamide |
| SMILES (Canonical) | CC=CC=CC(=O)C1=C(NC(C1=O)CCCNC(=O)C=CC=CC)O |
| SMILES (Isomeric) | C/C=C/C=C/C(=O)C1=C(NC(C1=O)CCCNC(=O)/C=C/C=C/C)O |
| InChI | InChI=1S/C19H24N2O4/c1-3-5-7-11-15(22)17-18(24)14(21-19(17)25)10-9-13-20-16(23)12-8-6-4-2/h3-8,11-12,14,21,25H,9-10,13H2,1-2H3,(H,20,23)/b5-3+,6-4+,11-7+,12-8+ |
| InChI Key | UOPXXWDGQCFNHZ-MDFKTZBMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H24N2O4 |
| Molecular Weight | 344.40 g/mol |
| Exact Mass | 344.17360725 g/mol |
| Topological Polar Surface Area (TPSA) | 95.50 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 2.03 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of (2E,4E)-N-[3-[4-[(2E,4E)-hexa-2,4-dienoyl]-5-hydroxy-3-oxo-1,2-dihydropyrrol-2-yl]propyl]hexa-2,4-dienamide](https://plantaedb.com/storage/docs/compounds/2023/11/43125980-8405-11ee-a0dd-193cce253e86.jpg "2D Structure of (2E,4E)-N-[3-[4-[(2E,4E)-hexa-2,4-dienoyl]-5-hydroxy-3-oxo-1,2-dihydropyrrol-2-yl]propyl]hexa-2,4-dienamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9190 | 91.90% |
| Caco-2 | - | 0.5126 | 51.26% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8603 | 86.03% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8178 | 81.78% |
| OATP1B3 inhibitior | + | 0.9383 | 93.83% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.4608 | 46.08% |
| P-glycoprotein inhibitior | - | 0.7419 | 74.19% |
| P-glycoprotein substrate | + | 0.6395 | 63.95% |
| CYP3A4 substrate | + | 0.5493 | 54.93% |
| CYP2C9 substrate | - | 0.8025 | 80.25% |
| CYP2D6 substrate | - | 0.8873 | 88.73% |
| CYP3A4 inhibition | - | 0.9722 | 97.22% |
| CYP2C9 inhibition | - | 0.8688 | 86.88% |
| CYP2C19 inhibition | - | 0.8732 | 87.32% |
| CYP2D6 inhibition | - | 0.9288 | 92.88% |
| CYP1A2 inhibition | - | 0.8418 | 84.18% |
| CYP2C8 inhibition | - | 0.7398 | 73.98% |
| CYP inhibitory promiscuity | - | 0.9321 | 93.21% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6084 | 60.84% |
| Eye corrosion | - | 0.9830 | 98.30% |
| Eye irritation | - | 0.9878 | 98.78% |
| Skin irritation | - | 0.7657 | 76.57% |
| Skin corrosion | - | 0.9247 | 92.47% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7965 | 79.65% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.8642 | 86.42% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.8022 | 80.22% |
| Acute Oral Toxicity (c) | III | 0.5924 | 59.24% |
| Estrogen receptor binding | + | 0.6109 | 61.09% |
| Androgen receptor binding | + | 0.6904 | 69.04% |
| Thyroid receptor binding | - | 0.5712 | 57.12% |
| Glucocorticoid receptor binding | - | 0.6818 | 68.18% |
| Aromatase binding | - | 0.5244 | 52.44% |
| PPAR gamma | - | 0.4832 | 48.32% |
| Honey bee toxicity | - | 0.9244 | 92.44% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | - | 0.8504 | 85.04% |
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 | 96.73% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.95% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.54% | 96.09% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 85.38% | 92.97% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.76% | 99.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.67% | 90.71% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.42% | 89.34% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.33% | 94.75% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.15% | 94.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.57% | 94.45% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.60% | 83.82% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 81.89% | 98.59% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 81.77% | 80.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.59% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.17% | 95.56% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 80.07% | 94.00% |
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 | 6450509 |
| LOTUS | LTS0099251 |
| wikiData | Q105276514 |