(E)-N-[3-[(2S,5S)-5-[3-[acetyl(hydroxy)amino]propyl]-4-hydroxy-3,6-dioxopiperazin-2-yl]propyl]-5-hydroxy-3-methylpent-2-enamide
| Internal ID | cad37197-799a-4761-b355-d3a2055378b8 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | (E)-N-[3-[(2S,5S)-5-[3-[acetyl(hydroxy)amino]propyl]-4-hydroxy-3,6-dioxopiperazin-2-yl]propyl]-5-hydroxy-3-methylpent-2-enamide |
| SMILES (Canonical) | CC(=CC(=O)NCCCC1C(=O)N(C(C(=O)N1)CCCN(C(=O)C)O)O)CCO |
| SMILES (Isomeric) | C/C(=C\C(=O)NCCC[C@H]1C(=O)N([C@H](C(=O)N1)CCCN(C(=O)C)O)O)/CCO |
| InChI | InChI=1S/C18H30N4O7/c1-12(7-10-23)11-16(25)19-8-3-5-14-18(27)22(29)15(17(26)20-14)6-4-9-21(28)13(2)24/h11,14-15,23,28-29H,3-10H2,1-2H3,(H,19,25)(H,20,26)/b12-11+/t14-,15-/m0/s1 |
| InChI Key | XFTHGTMJVXVDKR-NOQIOLJMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H30N4O7 |
| Molecular Weight | 414.50 g/mol |
| Exact Mass | 414.21144931 g/mol |
| Topological Polar Surface Area (TPSA) | 160.00 Ų |
| XlogP | -1.10 |
| Atomic LogP (AlogP) | -0.69 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 11 |
| (E)-N-[3-[(2S,5S)-5-[3-[acetyl(hydroxy)amino]propyl]-4-hydroxy-3,6-dioxopiperazin-2-yl]propyl]-5-hydroxy-3-methylpent-2-enamide |
![2D Structure of (E)-N-[3-[(2S,5S)-5-[3-[acetyl(hydroxy)amino]propyl]-4-hydroxy-3,6-dioxopiperazin-2-yl]propyl]-5-hydroxy-3-methylpent-2-enamide](https://plantaedb.com/storage/docs/compounds/2023/11/704da870-869b-11ee-bc0f-674cbdc03796.jpg "2D Structure of (E)-N-[3-[(2S,5S)-5-[3-[acetyl(hydroxy)amino]propyl]-4-hydroxy-3,6-dioxopiperazin-2-yl]propyl]-5-hydroxy-3-methylpent-2-enamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6454 | 64.54% |
| Caco-2 | - | 0.7931 | 79.31% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.6105 | 61.05% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8485 | 84.85% |
| OATP1B3 inhibitior | + | 0.9316 | 93.16% |
| MATE1 inhibitior | - | 0.8466 | 84.66% |
| OCT2 inhibitior | - | 0.8537 | 85.37% |
| BSEP inhibitior | - | 0.7756 | 77.56% |
| P-glycoprotein inhibitior | - | 0.6945 | 69.45% |
| P-glycoprotein substrate | + | 0.7411 | 74.11% |
| CYP3A4 substrate | + | 0.6415 | 64.15% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8807 | 88.07% |
| CYP3A4 inhibition | - | 0.9077 | 90.77% |
| CYP2C9 inhibition | - | 0.8076 | 80.76% |
| CYP2C19 inhibition | - | 0.7956 | 79.56% |
| CYP2D6 inhibition | - | 0.9039 | 90.39% |
| CYP1A2 inhibition | - | 0.8448 | 84.48% |
| CYP2C8 inhibition | - | 0.7057 | 70.57% |
| CYP inhibitory promiscuity | - | 0.9864 | 98.64% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7900 | 79.00% |
| Carcinogenicity (trinary) | Non-required | 0.4747 | 47.47% |
| Eye corrosion | - | 0.9798 | 97.98% |
| Eye irritation | - | 0.9619 | 96.19% |
| Skin irritation | - | 0.7532 | 75.32% |
| Skin corrosion | - | 0.9217 | 92.17% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7000 | 70.00% |
| Micronuclear | + | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.5067 | 50.67% |
| skin sensitisation | - | 0.8347 | 83.47% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | + | 0.5652 | 56.52% |
| Acute Oral Toxicity (c) | III | 0.6174 | 61.74% |
| Estrogen receptor binding | + | 0.5323 | 53.23% |
| Androgen receptor binding | + | 0.6693 | 66.93% |
| Thyroid receptor binding | + | 0.5578 | 55.78% |
| Glucocorticoid receptor binding | - | 0.6312 | 63.12% |
| Aromatase binding | - | 0.5669 | 56.69% |
| PPAR gamma | - | 0.5504 | 55.04% |
| Honey bee toxicity | - | 0.8231 | 82.31% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | - | 0.7133 | 71.33% |
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 | 98.53% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.52% | 96.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 93.97% | 90.08% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.52% | 94.45% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 90.74% | 92.97% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.83% | 91.11% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 88.85% | 98.59% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 88.09% | 92.12% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 87.61% | 96.90% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.07% | 93.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.06% | 99.17% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 84.00% | 91.24% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 82.82% | 88.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.39% | 99.23% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.33% | 94.33% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 81.22% | 80.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.00% | 89.34% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 80.74% | 95.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 46844357 |
| LOTUS | LTS0000329 |
| wikiData | Q105327281 |