(2E,4E)-N-[3-[[3-methyl-1-[(3R)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]amino]-3-oxo-1-phenylpropyl]hexa-2,4-dienamide
| Internal ID | 6d4eb720-fa82-479b-a894-544b92487922 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives |
| IUPAC Name | (2E,4E)-N-[3-[[3-methyl-1-[(3R)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]amino]-3-oxo-1-phenylpropyl]hexa-2,4-dienamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H31N3O5/c1-5-6-8-13-19(29)26-18(17-11-9-7-10-12-17)14-20(30)27-22(15(2)3)23(31)21-16(4)24(32)28-25(21)33/h5-13,15-16,18,21-22H,14H2,1-4H3,(H,26,29)(H,27,30)(H,28,32,33)/b6-5+,13-8+/t16?,18?,21-,22?/m1/s1 |
| InChI Key | WMLLJSBRSSYYPT-MQBDYVHMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H31N3O5 |
| Molecular Weight | 453.50 g/mol |
| Exact Mass | 453.22637110 g/mol |
| Topological Polar Surface Area (TPSA) | 121.00 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 1.98 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 10 |
| BCP19549 |
![2D Structure of (2E,4E)-N-[3-[[3-methyl-1-[(3R)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]amino]-3-oxo-1-phenylpropyl]hexa-2,4-dienamide](https://plantaedb.com/storage/docs/compounds/2023/11/sorboyl-bphe-dl-val-unk.jpg "2D Structure of (2E,4E)-N-[3-[[3-methyl-1-[(3R)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]amino]-3-oxo-1-phenylpropyl]hexa-2,4-dienamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9788 | 97.88% |
| Caco-2 | - | 0.7919 | 79.19% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7181 | 71.81% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8742 | 87.42% |
| OATP1B3 inhibitior | + | 0.9380 | 93.80% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9136 | 91.36% |
| P-glycoprotein inhibitior | + | 0.6687 | 66.87% |
| P-glycoprotein substrate | + | 0.5878 | 58.78% |
| CYP3A4 substrate | + | 0.5914 | 59.14% |
| CYP2C9 substrate | - | 0.6084 | 60.84% |
| CYP2D6 substrate | - | 0.8806 | 88.06% |
| CYP3A4 inhibition | - | 0.6260 | 62.60% |
| CYP2C9 inhibition | - | 0.8313 | 83.13% |
| CYP2C19 inhibition | - | 0.7067 | 70.67% |
| CYP2D6 inhibition | - | 0.9376 | 93.76% |
| CYP1A2 inhibition | - | 0.8649 | 86.49% |
| CYP2C8 inhibition | - | 0.7590 | 75.90% |
| CYP inhibitory promiscuity | - | 0.6438 | 64.38% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.6164 | 61.64% |
| Eye corrosion | - | 0.9866 | 98.66% |
| Eye irritation | - | 0.9864 | 98.64% |
| Skin irritation | - | 0.8402 | 84.02% |
| Skin corrosion | - | 0.9497 | 94.97% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8881 | 88.81% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | - | 0.8775 | 87.75% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.6620 | 66.20% |
| Acute Oral Toxicity (c) | III | 0.6245 | 62.45% |
| Estrogen receptor binding | + | 0.5470 | 54.70% |
| Androgen receptor binding | + | 0.6341 | 63.41% |
| Thyroid receptor binding | + | 0.5865 | 58.65% |
| Glucocorticoid receptor binding | + | 0.6477 | 64.77% |
| Aromatase binding | - | 0.6340 | 63.40% |
| PPAR gamma | + | 0.5970 | 59.70% |
| Honey bee toxicity | - | 0.8568 | 85.68% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | - | 0.6542 | 65.42% |
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 | 98.65% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.41% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.88% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.25% | 95.56% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 91.51% | 89.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.25% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.07% | 94.45% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 87.69% | 83.82% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 86.37% | 96.67% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 85.58% | 92.97% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.20% | 96.47% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 82.96% | 85.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.72% | 96.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.61% | 90.00% |
| CHEMBL5028 | O14672 | ADAM10 | 81.33% | 97.50% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.99% | 94.80% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.26% | 95.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.19% | 93.56% |
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 | 134692352 |
| LOTUS | LTS0101029 |
| wikiData | Q105308656 |