(E)-N-[3-[(2S,5S)-5-[3-[acetyl(hydroxy)amino]propyl]-4-hydroxy-3,6-dioxopiperazin-2-yl]propyl]-N,5-dihydroxy-3-methylpent-2-enamide
| Internal ID | 0d9e8a19-4891-428f-aa70-1824af6097d8 |
| 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]-N,5-dihydroxy-3-methylpent-2-enamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H30N4O8/c1-12(7-10-23)11-16(25)21(29)9-3-5-14-18(27)22(30)15(17(26)19-14)6-4-8-20(28)13(2)24/h11,14-15,23,28-30H,3-10H2,1-2H3,(H,19,26)/b12-11+/t14-,15-/m0/s1 |
| InChI Key | MRHLRICNGQRBQN-NOQIOLJMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H30N4O8 |
| Molecular Weight | 430.50 g/mol |
| Exact Mass | 430.20636393 g/mol |
| Topological Polar Surface Area (TPSA) | 171.00 Ų |
| XlogP | -1.40 |
| Atomic LogP (AlogP) | -0.58 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
![2D Structure of (E)-N-[3-[(2S,5S)-5-[3-[acetyl(hydroxy)amino]propyl]-4-hydroxy-3,6-dioxopiperazin-2-yl]propyl]-N,5-dihydroxy-3-methylpent-2-enamide](https://plantaedb.com/storage/docs/compounds/2023/11/77201790-8597-11ee-bfbb-91eb042a9e08.jpg "2D Structure of (E)-N-[3-[(2S,5S)-5-[3-[acetyl(hydroxy)amino]propyl]-4-hydroxy-3,6-dioxopiperazin-2-yl]propyl]-N,5-dihydroxy-3-methylpent-2-enamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6454 | 64.54% |
| Caco-2 | - | 0.7701 | 77.01% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6105 | 61.05% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8543 | 85.43% |
| OATP1B3 inhibitior | + | 0.9316 | 93.16% |
| MATE1 inhibitior | - | 0.8212 | 82.12% |
| OCT2 inhibitior | - | 0.8537 | 85.37% |
| BSEP inhibitior | - | 0.6531 | 65.31% |
| P-glycoprotein inhibitior | - | 0.6564 | 65.64% |
| P-glycoprotein substrate | - | 0.5080 | 50.80% |
| CYP3A4 substrate | + | 0.6129 | 61.29% |
| CYP2C9 substrate | + | 0.5885 | 58.85% |
| CYP2D6 substrate | - | 0.8886 | 88.86% |
| 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 | - | 0.7761 | 77.61% |
| CYP inhibitory promiscuity | - | 0.9864 | 98.64% |
| UGT catelyzed | + | 0.5362 | 53.62% |
| Carcinogenicity (binary) | - | 0.7900 | 79.00% |
| Carcinogenicity (trinary) | Non-required | 0.4747 | 47.47% |
| Eye corrosion | - | 0.9798 | 97.98% |
| Eye irritation | - | 0.9386 | 93.86% |
| Skin irritation | - | 0.7532 | 75.32% |
| Skin corrosion | - | 0.9217 | 92.17% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6830 | 68.30% |
| Micronuclear | + | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.5192 | 51.92% |
| skin sensitisation | - | 0.8347 | 83.47% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | + | 0.7323 | 73.23% |
| Acute Oral Toxicity (c) | III | 0.6174 | 61.74% |
| Estrogen receptor binding | + | 0.6377 | 63.77% |
| Androgen receptor binding | + | 0.6847 | 68.47% |
| Thyroid receptor binding | - | 0.4909 | 49.09% |
| Glucocorticoid receptor binding | - | 0.6071 | 60.71% |
| Aromatase binding | - | 0.5630 | 56.30% |
| PPAR gamma | - | 0.5520 | 55.20% |
| Honey bee toxicity | - | 0.8784 | 87.84% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7500 | 75.00% |
| 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 | 96.19% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.59% | 96.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 92.53% | 90.08% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.70% | 94.45% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 87.84% | 83.82% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.16% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.05% | 86.33% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 83.69% | 92.12% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.88% | 93.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.76% | 91.11% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.27% | 89.34% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.25% | 99.17% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 81.91% | 88.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.18% | 94.73% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 80.63% | 98.59% |
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 | 46844356 |
| LOTUS | LTS0111131 |
| wikiData | Q105170572 |