trimethylsilyl (2S)-4-[(2R)-2,3-bis(trimethylsilyloxy)propoxy]-2-(dimethylamino)butanoate
| Internal ID | 080afddb-1135-4973-8911-579540e10c67 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | trimethylsilyl (2S)-4-[(2R)-2,3-bis(trimethylsilyloxy)propoxy]-2-(dimethylamino)butanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H43NO5Si3/c1-19(2)17(18(20)24-27(9,10)11)12-13-21-14-16(23-26(6,7)8)15-22-25(3,4)5/h16-17H,12-15H2,1-11H3/t16-,17+/m1/s1 |
| InChI Key | ZJHVGYWBNMZWCG-SJORKVTESA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C18H43NO5Si3 |
| Molecular Weight | 437.80 g/mol |
| Exact Mass | 437.24490308 g/mol |
| Topological Polar Surface Area (TPSA) | 57.20 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | 3.77 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
![2D Structure of trimethylsilyl (2S)-4-[(2R)-2,3-bis(trimethylsilyloxy)propoxy]-2-(dimethylamino)butanoate](https://plantaedb.com/storage/docs/compounds/2023/11/trimethylsilyl-2s-4-2r-23-bistrimethylsilyloxypropoxy-2-dimethylaminobutanoate.jpg "2D Structure of trimethylsilyl (2S)-4-[(2R)-2,3-bis(trimethylsilyloxy)propoxy]-2-(dimethylamino)butanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7620 | 76.20% |
| Caco-2 | + | 0.5472 | 54.72% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5141 | 51.41% |
| OATP2B1 inhibitior | - | 0.8533 | 85.33% |
| OATP1B1 inhibitior | + | 0.9199 | 91.99% |
| OATP1B3 inhibitior | + | 0.9361 | 93.61% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.8194 | 81.94% |
| P-glycoprotein inhibitior | - | 0.7320 | 73.20% |
| P-glycoprotein substrate | - | 0.7991 | 79.91% |
| CYP3A4 substrate | + | 0.5847 | 58.47% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.3558 | 35.58% |
| CYP3A4 inhibition | - | 0.8544 | 85.44% |
| CYP2C9 inhibition | - | 0.8940 | 89.40% |
| CYP2C19 inhibition | - | 0.8458 | 84.58% |
| CYP2D6 inhibition | - | 0.8986 | 89.86% |
| CYP1A2 inhibition | - | 0.8708 | 87.08% |
| CYP2C8 inhibition | - | 0.9071 | 90.71% |
| CYP inhibitory promiscuity | - | 0.9696 | 96.96% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6600 | 66.00% |
| Carcinogenicity (trinary) | Non-required | 0.5364 | 53.64% |
| Eye corrosion | - | 0.8980 | 89.80% |
| Eye irritation | - | 0.8657 | 86.57% |
| Skin irritation | - | 0.8192 | 81.92% |
| Skin corrosion | - | 0.9587 | 95.87% |
| Ames mutagenesis | - | 0.5673 | 56.73% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7227 | 72.27% |
| Micronuclear | + | 0.5500 | 55.00% |
| Hepatotoxicity | - | 0.5764 | 57.64% |
| skin sensitisation | - | 0.7962 | 79.62% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.5236 | 52.36% |
| Acute Oral Toxicity (c) | III | 0.6000 | 60.00% |
| Estrogen receptor binding | + | 0.5284 | 52.84% |
| Androgen receptor binding | - | 0.6206 | 62.06% |
| Thyroid receptor binding | + | 0.5869 | 58.69% |
| Glucocorticoid receptor binding | + | 0.6121 | 61.21% |
| Aromatase binding | - | 0.5657 | 56.57% |
| PPAR gamma | - | 0.7085 | 70.85% |
| Honey bee toxicity | - | 0.8568 | 85.68% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | - | 0.6630 | 66.30% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.49% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.20% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.88% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.79% | 94.73% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 83.05% | 93.10% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.15% | 89.34% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163022451 |
| LOTUS | LTS0269879 |
| wikiData | Q105377906 |