(3S,6R)-3-[[4-[(2S)-2-hydroxy-3-methoxy-3-methylbutoxy]phenyl]methyl]-1,4-dimethyl-3,6-bis(methylsulfanyl)piperazine-2,5-dione
| Internal ID | 9716d745-7676-4e18-877b-53871471218c |
| 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-hydroxy-3-methoxy-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)OC |
| 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)OC |
| InChI | InChI=1S/C21H32N2O5S2/c1-20(2,27-5)16(24)13-28-15-10-8-14(9-11-15)12-21(30-7)19(26)22(3)18(29-6)17(25)23(21)4/h8-11,16,18,24H,12-13H2,1-7H3/t16-,18+,21-/m0/s1 |
| InChI Key | WARDWSVNJGMQQK-CDXJDZJCSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C21H32N2O5S2 |
| Molecular Weight | 456.60 g/mol |
| Exact Mass | 456.17526447 g/mol |
| Topological Polar Surface Area (TPSA) | 130.00 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 2.07 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of (3S,6R)-3-[[4-[(2S)-2-hydroxy-3-methoxy-3-methylbutoxy]phenyl]methyl]-1,4-dimethyl-3,6-bis(methylsulfanyl)piperazine-2,5-dione](https://plantaedb.com/storage/docs/compounds/2023/11/9442ce80-854d-11ee-b58e-1d4a87657c80.jpg "2D Structure of (3S,6R)-3-[[4-[(2S)-2-hydroxy-3-methoxy-3-methylbutoxy]phenyl]methyl]-1,4-dimethyl-3,6-bis(methylsulfanyl)piperazine-2,5-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7128 | 71.28% |
| Caco-2 | - | 0.5945 | 59.45% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.5061 | 50.61% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8992 | 89.92% |
| OATP1B3 inhibitior | + | 0.9329 | 93.29% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8064 | 80.64% |
| BSEP inhibitior | + | 0.9099 | 90.99% |
| P-glycoprotein inhibitior | + | 0.6442 | 64.42% |
| P-glycoprotein substrate | - | 0.5657 | 56.57% |
| CYP3A4 substrate | + | 0.6839 | 68.39% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8028 | 80.28% |
| CYP3A4 inhibition | - | 0.7985 | 79.85% |
| CYP2C9 inhibition | - | 0.7706 | 77.06% |
| CYP2C19 inhibition | - | 0.7770 | 77.70% |
| CYP2D6 inhibition | - | 0.9084 | 90.84% |
| CYP1A2 inhibition | - | 0.7592 | 75.92% |
| CYP2C8 inhibition | - | 0.6644 | 66.44% |
| CYP inhibitory promiscuity | - | 0.8145 | 81.45% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.6288 | 62.88% |
| Eye corrosion | - | 0.9874 | 98.74% |
| Eye irritation | - | 0.9691 | 96.91% |
| Skin irritation | - | 0.7819 | 78.19% |
| Skin corrosion | - | 0.9302 | 93.02% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4553 | 45.53% |
| Micronuclear | + | 0.6600 | 66.00% |
| Hepatotoxicity | + | 0.5521 | 55.21% |
| skin sensitisation | - | 0.8468 | 84.68% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.7276 | 72.76% |
| Acute Oral Toxicity (c) | III | 0.6569 | 65.69% |
| Estrogen receptor binding | + | 0.7559 | 75.59% |
| Androgen receptor binding | + | 0.6996 | 69.96% |
| Thyroid receptor binding | + | 0.7313 | 73.13% |
| Glucocorticoid receptor binding | + | 0.7224 | 72.24% |
| Aromatase binding | + | 0.6367 | 63.67% |
| PPAR gamma | + | 0.5642 | 56.42% |
| Honey bee toxicity | - | 0.6900 | 69.00% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | - | 0.4457 | 44.57% |
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 | 99.37% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.38% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.07% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.78% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.63% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.57% | 94.00% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 90.81% | 92.12% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.17% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.25% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.82% | 90.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.18% | 95.89% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 85.63% | 94.42% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 84.24% | 95.34% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.41% | 98.75% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 82.06% | 93.31% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 81.99% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.72% | 97.09% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 81.47% | 95.17% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 81.38% | 92.67% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.27% | 86.92% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 80.28% | 93.65% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146682657 |
| LOTUS | LTS0237417 |
| wikiData | Q105300422 |