(3,4,5-Triacetyloxy-6-ethoxythian-2-yl)methyl acetate
| Internal ID | e28d1624-a774-4793-8936-56037f738fcc |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives |
| IUPAC Name | (3,4,5-triacetyloxy-6-ethoxythian-2-yl)methyl acetate |
| SMILES (Canonical) | CCOC1C(C(C(C(S1)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C |
| SMILES (Isomeric) | CCOC1C(C(C(C(S1)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C |
| InChI | InChI=1S/C16H24O9S/c1-6-21-16-15(25-11(5)20)14(24-10(4)19)13(23-9(3)18)12(26-16)7-22-8(2)17/h12-16H,6-7H2,1-5H3 |
| InChI Key | QTRWNIJHUWXNNR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H24O9S |
| Molecular Weight | 392.40 g/mol |
| Exact Mass | 392.11410351 g/mol |
| Topological Polar Surface Area (TPSA) | 140.00 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 0.82 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9497 | 94.97% |
| Caco-2 | + | 0.6049 | 60.49% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7599 | 75.99% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9326 | 93.26% |
| OATP1B3 inhibitior | + | 0.9407 | 94.07% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.4873 | 48.73% |
| P-glycoprotein inhibitior | - | 0.4350 | 43.50% |
| P-glycoprotein substrate | - | 0.9447 | 94.47% |
| CYP3A4 substrate | + | 0.5340 | 53.40% |
| CYP2C9 substrate | - | 0.8086 | 80.86% |
| CYP2D6 substrate | - | 0.8947 | 89.47% |
| CYP3A4 inhibition | - | 0.9311 | 93.11% |
| CYP2C9 inhibition | - | 0.8476 | 84.76% |
| CYP2C19 inhibition | - | 0.7372 | 73.72% |
| CYP2D6 inhibition | - | 0.8943 | 89.43% |
| CYP1A2 inhibition | - | 0.7102 | 71.02% |
| CYP2C8 inhibition | - | 0.8591 | 85.91% |
| CYP inhibitory promiscuity | - | 0.8012 | 80.12% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.6818 | 68.18% |
| Eye corrosion | - | 0.9399 | 93.99% |
| Eye irritation | - | 0.8414 | 84.14% |
| Skin irritation | - | 0.7894 | 78.94% |
| Skin corrosion | - | 0.9432 | 94.32% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4563 | 45.63% |
| Micronuclear | - | 0.6026 | 60.26% |
| Hepatotoxicity | - | 0.5449 | 54.49% |
| skin sensitisation | - | 0.7620 | 76.20% |
| Respiratory toxicity | - | 0.6667 | 66.67% |
| Reproductive toxicity | - | 0.5692 | 56.92% |
| Mitochondrial toxicity | - | 0.8375 | 83.75% |
| Nephrotoxicity | + | 0.6254 | 62.54% |
| Acute Oral Toxicity (c) | III | 0.7524 | 75.24% |
| Estrogen receptor binding | + | 0.7420 | 74.20% |
| Androgen receptor binding | - | 0.6634 | 66.34% |
| Thyroid receptor binding | + | 0.5632 | 56.32% |
| Glucocorticoid receptor binding | - | 0.5822 | 58.22% |
| Aromatase binding | - | 0.5826 | 58.26% |
| PPAR gamma | + | 0.6556 | 65.56% |
| Honey bee toxicity | - | 0.8710 | 87.10% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.7255 | 72.55% |
| Fish aquatic toxicity | + | 0.8950 | 89.50% |
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 | 97.52% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.49% | 83.82% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.84% | 97.25% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 87.54% | 94.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.65% | 96.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.29% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.55% | 98.95% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.15% | 96.77% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.95% | 99.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.66% | 95.89% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.74% | 97.21% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.32% | 92.50% |
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| PubChem | 163074683 |
| LOTUS | LTS0016390 |
| wikiData | Q105227894 |