(2E,4E,6E)-N-[(1S)-3-[[(2S)-1-[(3S,4S)-3-hydroxy-4-methyl-2,5-dioxopyrrolidin-3-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-oxo-1-phenylpropyl]octa-2,4,6-trienamide
| Internal ID | f1ea6583-9b6e-467d-90fb-704fddc5c8fd |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Amino acids and derivatives > Beta amino acids and derivatives |
| IUPAC Name | (2E,4E,6E)-N-[(1S)-3-[[(2S)-1-[(3S,4S)-3-hydroxy-4-methyl-2,5-dioxopyrrolidin-3-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-oxo-1-phenylpropyl]octa-2,4,6-trienamide |
| SMILES (Canonical) | CC=CC=CC=CC(=O)NC(CC(=O)NC(C(C)C)C(=O)C1(C(C(=O)NC1=O)C)O)C2=CC=CC=C2 |
| SMILES (Isomeric) | C/C=C/C=C/C=C/C(=O)N[C@@H](CC(=O)N[C@@H](C(C)C)C(=O)[C@]1([C@@H](C(=O)NC1=O)C)O)C2=CC=CC=C2 |
| InChI | InChI=1S/C27H33N3O6/c1-5-6-7-8-12-15-21(31)28-20(19-13-10-9-11-14-19)16-22(32)29-23(17(2)3)24(33)27(36)18(4)25(34)30-26(27)35/h5-15,17-18,20,23,36H,16H2,1-4H3,(H,28,31)(H,29,32)(H,30,34,35)/b6-5+,8-7+,15-12+/t18-,20+,23+,27+/m1/s1 |
| InChI Key | MDWPTHONDMTCBU-ZUDAILPZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H33N3O6 |
| Molecular Weight | 495.60 g/mol |
| Exact Mass | 495.23693578 g/mol |
| Topological Polar Surface Area (TPSA) | 142.00 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 1.66 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
![2D Structure of (2E,4E,6E)-N-[(1S)-3-[[(2S)-1-[(3S,4S)-3-hydroxy-4-methyl-2,5-dioxopyrrolidin-3-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-oxo-1-phenylpropyl]octa-2,4,6-trienamide](https://plantaedb.com/storage/docs/compounds/2023/11/d2b2fff0-859d-11ee-8e3d-99dae5843606.jpg "2D Structure of (2E,4E,6E)-N-[(1S)-3-[[(2S)-1-[(3S,4S)-3-hydroxy-4-methyl-2,5-dioxopyrrolidin-3-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-oxo-1-phenylpropyl]octa-2,4,6-trienamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8723 | 87.23% |
| Caco-2 | - | 0.8572 | 85.72% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6645 | 66.45% |
| OATP2B1 inhibitior | - | 0.8620 | 86.20% |
| OATP1B1 inhibitior | + | 0.8632 | 86.32% |
| OATP1B3 inhibitior | + | 0.9408 | 94.08% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.9397 | 93.97% |
| P-glycoprotein inhibitior | + | 0.5762 | 57.62% |
| P-glycoprotein substrate | + | 0.6666 | 66.66% |
| CYP3A4 substrate | + | 0.6165 | 61.65% |
| CYP2C9 substrate | - | 0.7936 | 79.36% |
| CYP2D6 substrate | - | 0.8858 | 88.58% |
| CYP3A4 inhibition | - | 0.7998 | 79.98% |
| CYP2C9 inhibition | - | 0.8933 | 89.33% |
| CYP2C19 inhibition | - | 0.8823 | 88.23% |
| CYP2D6 inhibition | - | 0.9250 | 92.50% |
| CYP1A2 inhibition | - | 0.9225 | 92.25% |
| CYP2C8 inhibition | - | 0.6964 | 69.64% |
| CYP inhibitory promiscuity | - | 0.8463 | 84.63% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8311 | 83.11% |
| Carcinogenicity (trinary) | Non-required | 0.6251 | 62.51% |
| Eye corrosion | - | 0.9908 | 99.08% |
| Eye irritation | - | 0.9761 | 97.61% |
| Skin irritation | - | 0.7991 | 79.91% |
| Skin corrosion | - | 0.9333 | 93.33% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8648 | 86.48% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8208 | 82.08% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.7678 | 76.78% |
| Acute Oral Toxicity (c) | III | 0.5773 | 57.73% |
| Estrogen receptor binding | + | 0.6334 | 63.34% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | + | 0.6578 | 65.78% |
| Glucocorticoid receptor binding | + | 0.7255 | 72.55% |
| Aromatase binding | - | 0.5324 | 53.24% |
| PPAR gamma | + | 0.6875 | 68.75% |
| Honey bee toxicity | - | 0.8332 | 83.32% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | - | 0.6090 | 60.90% |
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 | 98.11% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.58% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.89% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.94% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.86% | 96.09% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 88.17% | 89.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.91% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.34% | 85.14% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.87% | 96.47% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.54% | 99.23% |
| CHEMBL5028 | O14672 | ADAM10 | 81.80% | 97.50% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.59% | 90.00% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 81.49% | 90.24% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 81.23% | 92.97% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.17% | 95.50% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.78% | 98.75% |
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 | 101663895 |
| LOTUS | LTS0211024 |
| wikiData | Q105162002 |