3-Benzyl-6-(hydroxymethyl)-3,6-bis(methylsulfanyl)piperazine-2,5-dione
| Internal ID | ab00e3ac-af8c-4391-af41-6e85d7f82a84 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | 3-benzyl-6-(hydroxymethyl)-3,6-bis(methylsulfanyl)piperazine-2,5-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H18N2O3S2/c1-20-13(8-10-6-4-3-5-7-10)11(18)16-14(9-17,21-2)12(19)15-13/h3-7,17H,8-9H2,1-2H3,(H,15,19)(H,16,18) |
| InChI Key | FHRRLKBYXTXCLG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H18N2O3S2 |
| Molecular Weight | 326.40 g/mol |
| Exact Mass | 326.07588479 g/mol |
| Topological Polar Surface Area (TPSA) | 129.00 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 0.59 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7200 | 72.00% |
| Caco-2 | - | 0.6377 | 63.77% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6238 | 62.38% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9142 | 91.42% |
| OATP1B3 inhibitior | + | 0.9427 | 94.27% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8899 | 88.99% |
| BSEP inhibitior | + | 0.5542 | 55.42% |
| P-glycoprotein inhibitior | - | 0.8790 | 87.90% |
| P-glycoprotein substrate | - | 0.8822 | 88.22% |
| CYP3A4 substrate | - | 0.6148 | 61.48% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8276 | 82.76% |
| CYP3A4 inhibition | - | 0.9148 | 91.48% |
| CYP2C9 inhibition | - | 0.8684 | 86.84% |
| CYP2C19 inhibition | - | 0.8116 | 81.16% |
| CYP2D6 inhibition | - | 0.9152 | 91.52% |
| CYP1A2 inhibition | - | 0.7804 | 78.04% |
| CYP2C8 inhibition | - | 0.8618 | 86.18% |
| CYP inhibitory promiscuity | - | 0.9551 | 95.51% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.7600 | 76.00% |
| Carcinogenicity (trinary) | Non-required | 0.6795 | 67.95% |
| Eye corrosion | - | 0.9892 | 98.92% |
| Eye irritation | - | 0.9799 | 97.99% |
| Skin irritation | - | 0.7736 | 77.36% |
| Skin corrosion | - | 0.9388 | 93.88% |
| Ames mutagenesis | - | 0.6454 | 64.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5593 | 55.93% |
| Micronuclear | + | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.6516 | 65.16% |
| skin sensitisation | - | 0.8398 | 83.98% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | + | 0.7107 | 71.07% |
| Acute Oral Toxicity (c) | III | 0.6646 | 66.46% |
| Estrogen receptor binding | - | 0.6576 | 65.76% |
| Androgen receptor binding | + | 0.5371 | 53.71% |
| Thyroid receptor binding | - | 0.6288 | 62.88% |
| Glucocorticoid receptor binding | - | 0.6539 | 65.39% |
| Aromatase binding | + | 0.5651 | 56.51% |
| PPAR gamma | + | 0.5619 | 56.19% |
| Honey bee toxicity | - | 0.9392 | 93.92% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | - | 0.6840 | 68.40% |
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 | 97.84% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.05% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.02% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.33% | 91.11% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 86.56% | 94.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.37% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.55% | 90.17% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 82.46% | 91.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.26% | 90.00% |
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 | 13989140 |
| LOTUS | LTS0244268 |
| wikiData | Q104995438 |