(3S,6R)-3-[[4-[(2S)-2,3-dihydroxy-3-methylbutoxy]phenyl]methyl]-1,4-dimethyl-3,6-bis(methylsulfanyl)piperazine-2,5-dione
| Internal ID | be651a99-0311-4a4a-9728-d71f6c44bd13 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | (3S,6R)-3-[[4-[(2S)-2,3-dihydroxy-3-methylbutoxy]phenyl]methyl]-1,4-dimethyl-3,6-bis(methylsulfanyl)piperazine-2,5-dione |
| SMILES (Canonical) | CC(C)(C(COC1=CC=C(C=C1)CC2(C(=O)N(C(C(=O)N2C)SC)C)SC)O)O |
| SMILES (Isomeric) | CC(C)([C@H](COC1=CC=C(C=C1)C[C@@]2(C(=O)N([C@@H](C(=O)N2C)SC)C)SC)O)O |
| InChI | InChI=1S/C20H30N2O5S2/c1-19(2,26)15(23)12-27-14-9-7-13(8-10-14)11-20(29-6)18(25)21(3)17(28-5)16(24)22(20)4/h7-10,15,17,23,26H,11-12H2,1-6H3/t15-,17+,20-/m0/s1 |
| InChI Key | HBLAMZDFTYTDRD-VPWXQRGCSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H30N2O5S2 |
| Molecular Weight | 442.60 g/mol |
| Exact Mass | 442.15961441 g/mol |
| Topological Polar Surface Area (TPSA) | 141.00 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 1.42 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of (3S,6R)-3-[[4-[(2S)-2,3-dihydroxy-3-methylbutoxy]phenyl]methyl]-1,4-dimethyl-3,6-bis(methylsulfanyl)piperazine-2,5-dione](https://plantaedb.com/storage/docs/compounds/2023/11/85aab8c0-853a-11ee-b5de-9f5e7f6fca04.jpg "2D Structure of (3S,6R)-3-[[4-[(2S)-2,3-dihydroxy-3-methylbutoxy]phenyl]methyl]-1,4-dimethyl-3,6-bis(methylsulfanyl)piperazine-2,5-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.4826 | 48.26% |
| Caco-2 | - | 0.6259 | 62.59% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.5109 | 51.09% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9065 | 90.65% |
| OATP1B3 inhibitior | + | 0.9321 | 93.21% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9064 | 90.64% |
| BSEP inhibitior | + | 0.8617 | 86.17% |
| P-glycoprotein inhibitior | - | 0.4536 | 45.36% |
| P-glycoprotein substrate | - | 0.6116 | 61.16% |
| CYP3A4 substrate | + | 0.6660 | 66.60% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8184 | 81.84% |
| CYP3A4 inhibition | - | 0.8203 | 82.03% |
| CYP2C9 inhibition | - | 0.8364 | 83.64% |
| CYP2C19 inhibition | - | 0.8218 | 82.18% |
| CYP2D6 inhibition | - | 0.8935 | 89.35% |
| CYP1A2 inhibition | - | 0.7834 | 78.34% |
| CYP2C8 inhibition | - | 0.6836 | 68.36% |
| CYP inhibitory promiscuity | - | 0.9060 | 90.60% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.6343 | 63.43% |
| Eye corrosion | - | 0.9872 | 98.72% |
| Eye irritation | - | 0.9674 | 96.74% |
| Skin irritation | - | 0.7788 | 77.88% |
| Skin corrosion | - | 0.9296 | 92.96% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3740 | 37.40% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.5553 | 55.53% |
| skin sensitisation | - | 0.8472 | 84.72% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.6321 | 63.21% |
| Acute Oral Toxicity (c) | III | 0.6497 | 64.97% |
| Estrogen receptor binding | + | 0.7890 | 78.90% |
| Androgen receptor binding | + | 0.7002 | 70.02% |
| Thyroid receptor binding | + | 0.7023 | 70.23% |
| Glucocorticoid receptor binding | + | 0.6571 | 65.71% |
| Aromatase binding | + | 0.6186 | 61.86% |
| PPAR gamma | + | 0.6839 | 68.39% |
| Honey bee toxicity | - | 0.7252 | 72.52% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.6406 | 64.06% |
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 | 99.47% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.06% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.86% | 97.25% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 91.25% | 92.12% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.05% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.49% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.63% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.14% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.22% | 90.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.41% | 95.89% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.52% | 89.34% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 82.79% | 95.34% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 82.51% | 92.67% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.54% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.45% | 97.09% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 81.36% | 96.09% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 81.23% | 93.65% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 81.21% | 94.42% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 80.23% | 93.31% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 146682655 |
| LOTUS | LTS0106492 |
| wikiData | Q105025359 |