[(2S,5S)-5-[[4-(3-methylbut-2-enoxy)phenyl]methyl]-3,6-dioxopiperazin-2-yl]methyl acetate
| Internal ID | 37531ec4-6147-4d99-b012-e674fe2a8b33 |
| Taxonomy | Benzenoids > Phenol ethers |
| IUPAC Name | [(2S,5S)-5-[[4-(3-methylbut-2-enoxy)phenyl]methyl]-3,6-dioxopiperazin-2-yl]methyl acetate |
| SMILES (Canonical) | CC(=CCOC1=CC=C(C=C1)CC2C(=O)NC(C(=O)N2)COC(=O)C)C |
| SMILES (Isomeric) | CC(=CCOC1=CC=C(C=C1)C[C@H]2C(=O)N[C@H](C(=O)N2)COC(=O)C)C |
| InChI | InChI=1S/C19H24N2O5/c1-12(2)8-9-25-15-6-4-14(5-7-15)10-16-18(23)21-17(19(24)20-16)11-26-13(3)22/h4-8,16-17H,9-11H2,1-3H3,(H,20,24)(H,21,23)/t16-,17-/m0/s1 |
| InChI Key | KTBSCUNHJHKRPA-IRXDYDNUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H24N2O5 |
| Molecular Weight | 360.40 g/mol |
| Exact Mass | 360.16852187 g/mol |
| Topological Polar Surface Area (TPSA) | 93.70 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 1.12 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of [(2S,5S)-5-[[4-(3-methylbut-2-enoxy)phenyl]methyl]-3,6-dioxopiperazin-2-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/2s5s-5-4-3-methylbut-2-enoxyphenylmethyl-36-dioxopiperazin-2-ylmethyl-acetate.jpg "2D Structure of [(2S,5S)-5-[[4-(3-methylbut-2-enoxy)phenyl]methyl]-3,6-dioxopiperazin-2-yl]methyl acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9784 | 97.84% |
| Caco-2 | - | 0.6770 | 67.70% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7614 | 76.14% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9274 | 92.74% |
| OATP1B3 inhibitior | + | 0.9320 | 93.20% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9399 | 93.99% |
| BSEP inhibitior | + | 0.9433 | 94.33% |
| P-glycoprotein inhibitior | - | 0.4629 | 46.29% |
| P-glycoprotein substrate | - | 0.7543 | 75.43% |
| CYP3A4 substrate | + | 0.5833 | 58.33% |
| CYP2C9 substrate | - | 0.8062 | 80.62% |
| CYP2D6 substrate | - | 0.8207 | 82.07% |
| CYP3A4 inhibition | - | 0.6042 | 60.42% |
| CYP2C9 inhibition | - | 0.7519 | 75.19% |
| CYP2C19 inhibition | - | 0.6183 | 61.83% |
| CYP2D6 inhibition | - | 0.8981 | 89.81% |
| CYP1A2 inhibition | - | 0.7398 | 73.98% |
| CYP2C8 inhibition | - | 0.5704 | 57.04% |
| CYP inhibitory promiscuity | - | 0.6730 | 67.30% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7510 | 75.10% |
| Carcinogenicity (trinary) | Non-required | 0.6205 | 62.05% |
| Eye corrosion | - | 0.9904 | 99.04% |
| Eye irritation | - | 0.9791 | 97.91% |
| Skin irritation | - | 0.7955 | 79.55% |
| Skin corrosion | - | 0.9463 | 94.63% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6577 | 65.77% |
| Micronuclear | + | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.5535 | 55.35% |
| skin sensitisation | - | 0.8586 | 85.86% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.6182 | 61.82% |
| Acute Oral Toxicity (c) | III | 0.6868 | 68.68% |
| Estrogen receptor binding | + | 0.5627 | 56.27% |
| Androgen receptor binding | + | 0.6701 | 67.01% |
| Thyroid receptor binding | - | 0.5198 | 51.98% |
| Glucocorticoid receptor binding | - | 0.5933 | 59.33% |
| Aromatase binding | + | 0.6921 | 69.21% |
| PPAR gamma | + | 0.6104 | 61.04% |
| Honey bee toxicity | - | 0.9020 | 90.20% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.8995 | 89.95% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.70% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.98% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.61% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.56% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.22% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.59% | 90.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.24% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.22% | 97.25% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.11% | 89.34% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.68% | 94.73% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 85.39% | 94.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.98% | 95.50% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 83.30% | 94.62% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.98% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.93% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.96% | 90.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.51% | 95.89% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 81.44% | 98.59% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 80.85% | 89.67% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.64% | 90.08% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 14540517 |
| LOTUS | LTS0010217 |
| wikiData | Q105145698 |