(3S,6R)-3-(hydroxymethyl)-6-(1H-indol-3-ylmethyl)-1-methyl-3,6-bis(methylsulfanyl)piperazine-2,5-dione
| Internal ID | f45ed76f-8820-46d0-b4cc-76b7bb347f11 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | (3S,6R)-3-(hydroxymethyl)-6-(1H-indol-3-ylmethyl)-1-methyl-3,6-bis(methylsulfanyl)piperazine-2,5-dione |
| SMILES (Canonical) | CN1C(=O)C(NC(=O)C1(CC2=CNC3=CC=CC=C32)SC)(CO)SC |
| SMILES (Isomeric) | CN1C(=O)[C@](NC(=O)[C@@]1(CC2=CNC3=CC=CC=C32)SC)(CO)SC |
| InChI | InChI=1S/C17H21N3O3S2/c1-20-15(23)16(10-21,24-2)19-14(22)17(20,25-3)8-11-9-18-13-7-5-4-6-12(11)13/h4-7,9,18,21H,8,10H2,1-3H3,(H,19,22)/t16-,17+/m0/s1 |
| InChI Key | GWVVVRDHIBUEMQ-DLBZAZTESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H21N3O3S2 |
| Molecular Weight | 379.50 g/mol |
| Exact Mass | 379.10243389 g/mol |
| Topological Polar Surface Area (TPSA) | 136.00 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 1.41 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6019 | 60.19% |
| Caco-2 | - | 0.6671 | 66.71% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.4367 | 43.67% |
| OATP2B1 inhibitior | - | 0.8585 | 85.85% |
| OATP1B1 inhibitior | + | 0.8873 | 88.73% |
| OATP1B3 inhibitior | + | 0.9356 | 93.56% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.8899 | 88.99% |
| BSEP inhibitior | + | 0.6825 | 68.25% |
| P-glycoprotein inhibitior | - | 0.8507 | 85.07% |
| P-glycoprotein substrate | - | 0.6923 | 69.23% |
| CYP3A4 substrate | + | 0.6055 | 60.55% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8144 | 81.44% |
| CYP3A4 inhibition | - | 0.6119 | 61.19% |
| CYP2C9 inhibition | - | 0.7435 | 74.35% |
| CYP2C19 inhibition | - | 0.7753 | 77.53% |
| CYP2D6 inhibition | - | 0.8384 | 83.84% |
| CYP1A2 inhibition | - | 0.6351 | 63.51% |
| CYP2C8 inhibition | - | 0.7981 | 79.81% |
| CYP inhibitory promiscuity | - | 0.8464 | 84.64% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.6089 | 60.89% |
| Eye corrosion | - | 0.9885 | 98.85% |
| Eye irritation | - | 0.9941 | 99.41% |
| Skin irritation | - | 0.7763 | 77.63% |
| Skin corrosion | - | 0.9300 | 93.00% |
| Ames mutagenesis | + | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7336 | 73.36% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.5335 | 53.35% |
| skin sensitisation | - | 0.8553 | 85.53% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | + | 0.5121 | 51.21% |
| Acute Oral Toxicity (c) | III | 0.5575 | 55.75% |
| Estrogen receptor binding | - | 0.5075 | 50.75% |
| Androgen receptor binding | + | 0.5795 | 57.95% |
| Thyroid receptor binding | + | 0.6414 | 64.14% |
| Glucocorticoid receptor binding | + | 0.6029 | 60.29% |
| Aromatase binding | + | 0.6431 | 64.31% |
| PPAR gamma | + | 0.6109 | 61.09% |
| Honey bee toxicity | - | 0.8720 | 87.20% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.7569 | 75.69% |
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 | 98.80% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.12% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.42% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.99% | 96.09% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 91.97% | 88.56% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 90.44% | 93.99% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.86% | 94.75% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.82% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.82% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.74% | 89.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.56% | 90.08% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.99% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.82% | 99.23% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 80.19% | 90.71% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.02% | 98.75% |
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 | 154735168 |
| LOTUS | LTS0224477 |
| wikiData | Q105022811 |