(3S,6S)-3-benzyl-6-(hydroxymethyl)piperazine-2,5-dione
| Internal ID | 3eac80bc-4dd0-468c-b027-b78504c8f974 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | (3S,6S)-3-benzyl-6-(hydroxymethyl)piperazine-2,5-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H14N2O3/c15-7-10-12(17)13-9(11(16)14-10)6-8-4-2-1-3-5-8/h1-5,9-10,15H,6-7H2,(H,13,17)(H,14,16)/t9-,10-/m0/s1 |
| InChI Key | WIJKWEYCUNYTGY-UWVGGRQHSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C12H14N2O3 |
| Molecular Weight | 234.25 g/mol |
| Exact Mass | 234.10044231 g/mol |
| Topological Polar Surface Area (TPSA) | 78.40 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | -0.80 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| 35591-00-5 |
| (3S,6S)-3-benzyl-6-(hydroxymethyl)piperazine-2,5-dione |
| Cyclo(Phe-Ser) |
| Cyclo(-L-Phe-L-Ser) |
| cyclo-(phe-ser) |
| cyclo(L-Phe-L-Ser) |
| cyclo(L-phenylalanyl-L-seryl) |
| CHEMBL2074761 |
| SCHEMBL17966437 |
| 3-benzyl-6-(hydroxymethyl)-DKP |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9149 | 91.49% |
| Caco-2 | + | 0.5538 | 55.38% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.6482 | 64.82% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9374 | 93.74% |
| OATP1B3 inhibitior | + | 0.9455 | 94.55% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9399 | 93.99% |
| BSEP inhibitior | - | 0.8655 | 86.55% |
| P-glycoprotein inhibitior | - | 0.9698 | 96.98% |
| P-glycoprotein substrate | - | 0.8789 | 87.89% |
| CYP3A4 substrate | - | 0.6795 | 67.95% |
| CYP2C9 substrate | - | 0.8100 | 81.00% |
| CYP2D6 substrate | - | 0.8020 | 80.20% |
| CYP3A4 inhibition | - | 0.9125 | 91.25% |
| CYP2C9 inhibition | - | 0.9585 | 95.85% |
| CYP2C19 inhibition | - | 0.9380 | 93.80% |
| CYP2D6 inhibition | - | 0.9352 | 93.52% |
| CYP1A2 inhibition | - | 0.8527 | 85.27% |
| CYP2C8 inhibition | - | 0.8693 | 86.93% |
| CYP inhibitory promiscuity | - | 0.9842 | 98.42% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.7110 | 71.10% |
| Carcinogenicity (trinary) | Non-required | 0.7691 | 76.91% |
| Eye corrosion | - | 0.9918 | 99.18% |
| Eye irritation | - | 0.9270 | 92.70% |
| Skin irritation | - | 0.7758 | 77.58% |
| Skin corrosion | - | 0.9612 | 96.12% |
| Ames mutagenesis | - | 0.6454 | 64.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6906 | 69.06% |
| Micronuclear | + | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.5073 | 50.73% |
| skin sensitisation | - | 0.8672 | 86.72% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | + | 0.5322 | 53.22% |
| Acute Oral Toxicity (c) | III | 0.6701 | 67.01% |
| Estrogen receptor binding | - | 0.7775 | 77.75% |
| Androgen receptor binding | - | 0.6802 | 68.02% |
| Thyroid receptor binding | - | 0.8868 | 88.68% |
| Glucocorticoid receptor binding | - | 0.5794 | 57.94% |
| Aromatase binding | + | 0.5497 | 54.97% |
| PPAR gamma | - | 0.6502 | 65.02% |
| Honey bee toxicity | - | 0.9636 | 96.36% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | - | 0.9196 | 91.96% |
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 | 95.42% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.93% | 95.56% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 88.30% | 97.64% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.13% | 91.11% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 87.50% | 94.62% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.41% | 96.09% |
| CHEMBL2327 | P21452 | Neurokinin 2 receptor | 83.62% | 98.89% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.98% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.85% | 94.45% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.67% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 6951076 |
| LOTUS | LTS0029707 |
| wikiData | Q72460561 |