2-Benzyl-1,4-dimethyl-5-hydroxymethyl 2,5-bis(methylthio)-3,6-diketopiperazine
| Internal ID | dbe9c0eb-ccc1-4c62-8e8e-b4a3cbd1815d |
| 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)-1,4-dimethyl-3,6-bis(methylsulfanyl)piperazine-2,5-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H22N2O3S2/c1-17-14(21)16(11-19,23-4)18(2)13(20)15(17,22-3)10-12-8-6-5-7-9-12/h5-9,19H,10-11H2,1-4H3 |
| InChI Key | WXIJHVRXTHDGKV-UHFFFAOYSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C16H22N2O3S2 |
| Molecular Weight | 354.50 g/mol |
| Exact Mass | 354.10718492 g/mol |
| Topological Polar Surface Area (TPSA) | 111.00 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 1.27 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| FR 106969 |
| A 26771E |
| 3,6-Bis(methylthio)-1,4-dimethyl-3-(hydroxymethyl)-6-(phenylmethyl)-2,5-piperazinedione |
| FR106969 |
| 2,5-Piperazinedione, 3,6-bis(methylthio)-1,4-dimethyl-3-(hydroxymethyl)-6-(phenylmethyl)- |
| FR-106969 |
| 2,5-Piperazinedione, 3-(hydroxymethyl)-1,4-dimethyl-3,6-bis(methylthio)-6-(phenylmethyl)- |
| 3-benzyl-6-(hydroxymethyl)-1,4-dimethyl-3,6-bis(methylsulfanyl)piperazine-2,5-dione |
| DTXSID60964891 |
| AKOS040748392 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6373 | 63.73% |
| Caco-2 | + | 0.5754 | 57.54% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6483 | 64.83% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8979 | 89.79% |
| OATP1B3 inhibitior | + | 0.9368 | 93.68% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8399 | 83.99% |
| BSEP inhibitior | + | 0.5710 | 57.10% |
| P-glycoprotein inhibitior | - | 0.7517 | 75.17% |
| P-glycoprotein substrate | - | 0.9083 | 90.83% |
| CYP3A4 substrate | - | 0.5496 | 54.96% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7976 | 79.76% |
| CYP3A4 inhibition | - | 0.8507 | 85.07% |
| CYP2C9 inhibition | - | 0.7801 | 78.01% |
| CYP2C19 inhibition | - | 0.7460 | 74.60% |
| CYP2D6 inhibition | - | 0.9286 | 92.86% |
| CYP1A2 inhibition | - | 0.8004 | 80.04% |
| CYP2C8 inhibition | - | 0.9354 | 93.54% |
| CYP inhibitory promiscuity | - | 0.8968 | 89.68% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.7900 | 79.00% |
| Carcinogenicity (trinary) | Non-required | 0.6454 | 64.54% |
| Eye corrosion | - | 0.9869 | 98.69% |
| Eye irritation | - | 0.9729 | 97.29% |
| Skin irritation | - | 0.7547 | 75.47% |
| Skin corrosion | - | 0.9307 | 93.07% |
| Ames mutagenesis | - | 0.5754 | 57.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4024 | 40.24% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.6516 | 65.16% |
| skin sensitisation | - | 0.8459 | 84.59% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | + | 0.5182 | 51.82% |
| Acute Oral Toxicity (c) | III | 0.6414 | 64.14% |
| Estrogen receptor binding | + | 0.5913 | 59.13% |
| Androgen receptor binding | + | 0.6235 | 62.35% |
| Thyroid receptor binding | + | 0.5789 | 57.89% |
| Glucocorticoid receptor binding | - | 0.4942 | 49.42% |
| Aromatase binding | + | 0.7243 | 72.43% |
| PPAR gamma | + | 0.5612 | 56.12% |
| Honey bee toxicity | - | 0.9551 | 95.51% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | - | 0.4772 | 47.72% |
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 | 98.85% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.11% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.65% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.29% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.02% | 85.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.61% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 170882 |
| LOTUS | LTS0255695 |
| wikiData | Q77494348 |