5-hydroxy-N-[3-[5-[3-[hydroxy-(5-hydroxy-3-methylpent-2-enoyl)amino]propyl]-3,6-dioxopiperazin-2-yl]propyl]-3-methylpent-2-enamide
| Internal ID | 1cb25a57-e0ed-4a93-ae16-197153be7f3e |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | 5-hydroxy-N-[3-[5-[3-[hydroxy-(5-hydroxy-3-methylpent-2-enoyl)amino]propyl]-3,6-dioxopiperazin-2-yl]propyl]-3-methylpent-2-enamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H36N4O7/c1-15(7-11-27)13-19(29)23-9-3-5-17-21(31)25-18(22(32)24-17)6-4-10-26(33)20(30)14-16(2)8-12-28/h13-14,17-18,27-28,33H,3-12H2,1-2H3,(H,23,29)(H,24,32)(H,25,31) |
| InChI Key | DYLUEMMUOOBZAI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H36N4O7 |
| Molecular Weight | 468.50 g/mol |
| Exact Mass | 468.25839950 g/mol |
| Topological Polar Surface Area (TPSA) | 168.00 Ų |
| XlogP | -0.20 |
| Atomic LogP (AlogP) | -0.48 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 14 |
| There are no found synonyms. |
![2D Structure of 5-hydroxy-N-[3-[5-[3-[hydroxy-(5-hydroxy-3-methylpent-2-enoyl)amino]propyl]-3,6-dioxopiperazin-2-yl]propyl]-3-methylpent-2-enamide](https://plantaedb.com/storage/docs/compounds/2023/11/a3b9f520-8603-11ee-a7c6-c5ef35b25c19.jpg "2D Structure of 5-hydroxy-N-[3-[5-[3-[hydroxy-(5-hydroxy-3-methylpent-2-enoyl)amino]propyl]-3,6-dioxopiperazin-2-yl]propyl]-3-methylpent-2-enamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6797 | 67.97% |
| Caco-2 | - | 0.8447 | 84.47% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7020 | 70.20% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8619 | 86.19% |
| OATP1B3 inhibitior | + | 0.9371 | 93.71% |
| MATE1 inhibitior | - | 0.8466 | 84.66% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.8599 | 85.99% |
| P-glycoprotein inhibitior | - | 0.4539 | 45.39% |
| P-glycoprotein substrate | + | 0.7042 | 70.42% |
| CYP3A4 substrate | + | 0.6133 | 61.33% |
| CYP2C9 substrate | + | 0.5837 | 58.37% |
| CYP2D6 substrate | - | 0.8825 | 88.25% |
| CYP3A4 inhibition | - | 0.8848 | 88.48% |
| CYP2C9 inhibition | - | 0.8248 | 82.48% |
| CYP2C19 inhibition | - | 0.8063 | 80.63% |
| CYP2D6 inhibition | - | 0.9060 | 90.60% |
| CYP1A2 inhibition | - | 0.8725 | 87.25% |
| CYP2C8 inhibition | - | 0.8470 | 84.70% |
| CYP inhibitory promiscuity | - | 0.9918 | 99.18% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8000 | 80.00% |
| Carcinogenicity (trinary) | Non-required | 0.5239 | 52.39% |
| Eye corrosion | - | 0.9806 | 98.06% |
| Eye irritation | - | 0.9238 | 92.38% |
| Skin irritation | - | 0.7470 | 74.70% |
| Skin corrosion | - | 0.9213 | 92.13% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8354 | 83.54% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.6410 | 64.10% |
| skin sensitisation | - | 0.8363 | 83.63% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | + | 0.5470 | 54.70% |
| Acute Oral Toxicity (c) | III | 0.6187 | 61.87% |
| Estrogen receptor binding | + | 0.6450 | 64.50% |
| Androgen receptor binding | + | 0.6633 | 66.33% |
| Thyroid receptor binding | - | 0.5186 | 51.86% |
| Glucocorticoid receptor binding | - | 0.6364 | 63.64% |
| Aromatase binding | - | 0.5345 | 53.45% |
| PPAR gamma | + | 0.5476 | 54.76% |
| Honey bee toxicity | - | 0.8859 | 88.59% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.7500 | 75.00% |
| Fish aquatic toxicity | - | 0.7163 | 71.63% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.89% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.97% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.33% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.89% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.15% | 99.17% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 89.22% | 90.08% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.40% | 94.73% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 87.38% | 98.59% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.12% | 94.45% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 85.89% | 92.97% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.10% | 89.34% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 84.96% | 95.64% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.38% | 96.90% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.11% | 94.75% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 81.65% | 97.29% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.43% | 94.33% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 80.07% | 80.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162815924 |
| LOTUS | LTS0206515 |
| wikiData | Q103818796 |