[(2S,3R,4R,5R,6R)-2,4,5-tris(trimethylsilyloxy)-6-(trimethylsilyloxymethyl)oxan-3-yl] 2-(1-trimethylsilylindol-3-yl)acetate
| Internal ID | df547f7a-bd95-4c48-804d-d3b5040fc036 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indolyl carboxylic acids and derivatives > Indole-3-acetic acid derivatives |
| IUPAC Name | [(2S,3R,4R,5R,6R)-2,4,5-tris(trimethylsilyloxy)-6-(trimethylsilyloxymethyl)oxan-3-yl] 2-(1-trimethylsilylindol-3-yl)acetate |
| SMILES (Canonical) | C[Si](C)(C)N1C=C(C2=CC=CC=C21)CC(=O)OC3C(C(C(OC3O[Si](C)(C)C)CO[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C |
| SMILES (Isomeric) | C[Si](C)(C)N1C=C(C2=CC=CC=C21)CC(=O)O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[Si](C)(C)C)CO[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C |
| InChI | InChI=1S/C31H59NO7Si5/c1-40(2,3)32-21-23(24-18-16-17-19-25(24)32)20-27(33)36-30-29(38-43(10,11)12)28(37-42(7,8)9)26(22-34-41(4,5)6)35-31(30)39-44(13,14)15/h16-19,21,26,28-31H,20,22H2,1-15H3/t26-,28-,29+,30-,31+/m1/s1 |
| InChI Key | XNWIAGFLIBXWND-VYYBUWSNSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C31H59NO7Si5 |
| Molecular Weight | 698.20 g/mol |
| Exact Mass | 697.31378589 g/mol |
| Topological Polar Surface Area (TPSA) | 77.40 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | 7.65 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
![2D Structure of [(2S,3R,4R,5R,6R)-2,4,5-tris(trimethylsilyloxy)-6-(trimethylsilyloxymethyl)oxan-3-yl] 2-(1-trimethylsilylindol-3-yl)acetate](https://plantaedb.com/storage/docs/compounds/2023/11/781528c0-8556-11ee-965e-936483da7722.jpg "2D Structure of [(2S,3R,4R,5R,6R)-2,4,5-tris(trimethylsilyloxy)-6-(trimethylsilyloxymethyl)oxan-3-yl] 2-(1-trimethylsilylindol-3-yl)acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8023 | 80.23% |
| Caco-2 | - | 0.6520 | 65.20% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.4172 | 41.72% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8779 | 87.79% |
| OATP1B3 inhibitior | + | 0.9243 | 92.43% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.8542 | 85.42% |
| P-glycoprotein inhibitior | + | 0.8035 | 80.35% |
| P-glycoprotein substrate | - | 0.6980 | 69.80% |
| CYP3A4 substrate | + | 0.6508 | 65.08% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8418 | 84.18% |
| CYP3A4 inhibition | - | 0.8133 | 81.33% |
| CYP2C9 inhibition | - | 0.8185 | 81.85% |
| CYP2C19 inhibition | - | 0.6308 | 63.08% |
| CYP2D6 inhibition | - | 0.8944 | 89.44% |
| CYP1A2 inhibition | - | 0.6422 | 64.22% |
| CYP2C8 inhibition | + | 0.5363 | 53.63% |
| CYP inhibitory promiscuity | - | 0.6963 | 69.63% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.4745 | 47.45% |
| Eye corrosion | - | 0.9788 | 97.88% |
| Eye irritation | - | 0.9399 | 93.99% |
| Skin irritation | - | 0.8174 | 81.74% |
| Skin corrosion | - | 0.9437 | 94.37% |
| Ames mutagenesis | + | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4933 | 49.33% |
| Micronuclear | + | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.5483 | 54.83% |
| skin sensitisation | - | 0.8450 | 84.50% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.6589 | 65.89% |
| Acute Oral Toxicity (c) | III | 0.5593 | 55.93% |
| Estrogen receptor binding | + | 0.6582 | 65.82% |
| Androgen receptor binding | + | 0.5520 | 55.20% |
| Thyroid receptor binding | + | 0.6223 | 62.23% |
| Glucocorticoid receptor binding | + | 0.5490 | 54.90% |
| Aromatase binding | + | 0.5693 | 56.93% |
| PPAR gamma | + | 0.7033 | 70.33% |
| Honey bee toxicity | - | 0.8792 | 87.92% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5406 | 54.06% |
| Fish aquatic toxicity | + | 0.8241 | 82.41% |
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 | 98.26% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.18% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.64% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 92.21% | 89.63% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.86% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.76% | 91.11% |
| CHEMBL1899 | P46098 | Serotonin 3a (5-HT3a) receptor | 89.85% | 100.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.62% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.53% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.68% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.56% | 89.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.66% | 92.62% |
| CHEMBL5028 | O14672 | ADAM10 | 83.61% | 97.50% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 83.08% | 98.59% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.65% | 90.08% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 80.25% | 93.65% |
| PubChem | 162879169 |
| LOTUS | LTS0015298 |
| wikiData | Q105332013 |