3-[(4-Hydroxyphenyl)methyl]piperazine-2,5-dione
| Internal ID | 90c24d6e-a0c8-48ef-81b7-56ab5d5b6ca5 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | 3-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione |
| SMILES (Canonical) | C1C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O |
| SMILES (Isomeric) | C1C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O |
| InChI | InChI=1S/C11H12N2O3/c14-8-3-1-7(2-4-8)5-9-11(16)12-6-10(15)13-9/h1-4,9,14H,5-6H2,(H,12,16)(H,13,15) |
| InChI Key | QHLSAVHDWSYPEP-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C11H12N2O3 |
| Molecular Weight | 220.22 g/mol |
| Exact Mass | 220.08479225 g/mol |
| Topological Polar Surface Area (TPSA) | 78.40 Ų |
| XlogP | 0.30 |
| Atomic LogP (AlogP) | -0.45 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| 5625-49-0 |
| 3-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione |
| 3-(4-hydroxybenzyl)piperazine-2,5-dione |
| Cyclo(glycyl-l-tyrosyl) |
| (3S)-3-((4-HYDROXYPHENYL)METHYL)-2,5-PIPERAZINEDIONE |
| Cyclo(-Gly-Tyr) |
| 3-((4-Hydroxyphenyl)methyl)-2,5-piperazinedione |
| SCHEMBL3205012 |
| DTXSID00874187 |
| BCP33357 |
| There are more than 10 synonyms. If you wish to see them all click here. |
![2D Structure of 3-[(4-Hydroxyphenyl)methyl]piperazine-2,5-dione](https://plantaedb.com/storage/docs/compounds/2023/11/3-4-hydroxyphenylmethylpiperazine-25-dione.jpg "2D Structure of 3-[(4-Hydroxyphenyl)methyl]piperazine-2,5-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9366 | 93.66% |
| Caco-2 | - | 0.5196 | 51.96% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8252 | 82.52% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8845 | 88.45% |
| OATP1B3 inhibitior | + | 0.9515 | 95.15% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9649 | 96.49% |
| BSEP inhibitior | - | 0.9125 | 91.25% |
| P-glycoprotein inhibitior | - | 0.9888 | 98.88% |
| P-glycoprotein substrate | + | 0.5128 | 51.28% |
| CYP3A4 substrate | - | 0.5512 | 55.12% |
| CYP2C9 substrate | - | 0.8120 | 81.20% |
| CYP2D6 substrate | - | 0.7874 | 78.74% |
| CYP3A4 inhibition | - | 0.9021 | 90.21% |
| CYP2C9 inhibition | - | 0.9249 | 92.49% |
| CYP2C19 inhibition | - | 0.8537 | 85.37% |
| CYP2D6 inhibition | - | 0.9475 | 94.75% |
| CYP1A2 inhibition | - | 0.9233 | 92.33% |
| CYP2C8 inhibition | + | 0.4660 | 46.60% |
| CYP inhibitory promiscuity | - | 0.9633 | 96.33% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7913 | 79.13% |
| Carcinogenicity (trinary) | Non-required | 0.7309 | 73.09% |
| Eye corrosion | - | 0.9926 | 99.26% |
| Eye irritation | - | 0.7851 | 78.51% |
| Skin irritation | - | 0.7648 | 76.48% |
| Skin corrosion | - | 0.9520 | 95.20% |
| Ames mutagenesis | - | 0.6754 | 67.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6461 | 64.61% |
| Micronuclear | + | 0.8000 | 80.00% |
| Hepatotoxicity | - | 0.5197 | 51.97% |
| skin sensitisation | - | 0.8805 | 88.05% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.5895 | 58.95% |
| Acute Oral Toxicity (c) | III | 0.6852 | 68.52% |
| Estrogen receptor binding | - | 0.9181 | 91.81% |
| Androgen receptor binding | - | 0.5136 | 51.36% |
| Thyroid receptor binding | - | 0.8745 | 87.45% |
| Glucocorticoid receptor binding | - | 0.7800 | 78.00% |
| Aromatase binding | - | 0.6025 | 60.25% |
| PPAR gamma | - | 0.4913 | 49.13% |
| Honey bee toxicity | - | 0.9003 | 90.03% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | - | 0.8826 | 88.26% |
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 | 97.46% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.53% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.36% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.81% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.62% | 96.09% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 92.99% | 93.10% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 90.45% | 90.93% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 88.95% | 90.08% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.87% | 97.09% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 85.36% | 89.67% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.17% | 95.93% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 84.91% | 98.59% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.03% | 95.89% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 82.58% | 88.56% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 82.18% | 85.00% |
| CHEMBL5896 | O75164 | Lysine-specific demethylase 4A | 81.20% | 99.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.77% | 95.56% |
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 | 138604 |
| LOTUS | LTS0129117 |
| wikiData | Q82855352 |