(3,4,5,6-Tetraacetyloxythian-2-yl)methyl acetate
| Internal ID | 9e072015-4e84-4abe-ba0d-0b1f17bad567 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives |
| IUPAC Name | (3,4,5,6-tetraacetyloxythian-2-yl)methyl acetate |
| SMILES (Canonical) | CC(=O)OCC1C(C(C(C(S1)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C |
| SMILES (Isomeric) | CC(=O)OCC1C(C(C(C(S1)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C |
| InChI | InChI=1S/C16H22O10S/c1-7(17)22-6-12-13(23-8(2)18)14(24-9(3)19)15(25-10(4)20)16(27-12)26-11(5)21/h12-16H,6H2,1-5H3 |
| InChI Key | RFPPVTQRDZKNPS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H22O10S |
| Molecular Weight | 406.40 g/mol |
| Exact Mass | 406.09336807 g/mol |
| Topological Polar Surface Area (TPSA) | 157.00 Ų |
| XlogP | 0.50 |
| Atomic LogP (AlogP) | 0.35 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| (3,4,5,6-tetraacetyloxythian-2-yl)methyl acetate |
| Acetyl-2,3,4,6-tetra-O-acetyl-5-thio-d-glucopyranoside |
| 5-Thio-D-glucopyranose 1,2,3,4,6-pentaacetate |
| RFPPVTQRDZKNPS-UHFFFAOYSA-N |
| BCP29954 |
| MFCD18086932 |
| SY344742 |
| 6-(Acetoxymethyl)tetrahydro-2H-thiopyran-2,3,4,5-tetrayl (3R,4S,5S,6R)-Tetraacetate |
| 1,2,3,4,6-Penta-O-acetyl-5-thio-D-glucopyranose pound>>Penta-O-acetyl-5-thio-D-glucopyranose |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9402 | 94.02% |
| Caco-2 | + | 0.5509 | 55.09% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8146 | 81.46% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9389 | 93.89% |
| OATP1B3 inhibitior | + | 0.9236 | 92.36% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.6401 | 64.01% |
| P-glycoprotein inhibitior | - | 0.4746 | 47.46% |
| P-glycoprotein substrate | - | 0.9630 | 96.30% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.8071 | 80.71% |
| CYP2D6 substrate | - | 0.8832 | 88.32% |
| CYP3A4 inhibition | - | 0.9071 | 90.71% |
| CYP2C9 inhibition | - | 0.9227 | 92.27% |
| CYP2C19 inhibition | - | 0.8683 | 86.83% |
| CYP2D6 inhibition | - | 0.8939 | 89.39% |
| CYP1A2 inhibition | - | 0.7224 | 72.24% |
| CYP2C8 inhibition | - | 0.9223 | 92.23% |
| CYP inhibitory promiscuity | - | 0.8477 | 84.77% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.7367 | 73.67% |
| Eye corrosion | - | 0.9321 | 93.21% |
| Eye irritation | - | 0.8067 | 80.67% |
| Skin irritation | - | 0.7774 | 77.74% |
| Skin corrosion | - | 0.9550 | 95.50% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5056 | 50.56% |
| Micronuclear | - | 0.5726 | 57.26% |
| Hepatotoxicity | - | 0.5824 | 58.24% |
| skin sensitisation | - | 0.7975 | 79.75% |
| Respiratory toxicity | - | 0.6556 | 65.56% |
| Reproductive toxicity | - | 0.6222 | 62.22% |
| Mitochondrial toxicity | - | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.6649 | 66.49% |
| Estrogen receptor binding | + | 0.7291 | 72.91% |
| Androgen receptor binding | - | 0.6551 | 65.51% |
| Thyroid receptor binding | - | 0.4925 | 49.25% |
| Glucocorticoid receptor binding | - | 0.6834 | 68.34% |
| Aromatase binding | - | 0.6375 | 63.75% |
| PPAR gamma | + | 0.6077 | 60.77% |
| Honey bee toxicity | - | 0.8559 | 85.59% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.7255 | 72.55% |
| Fish aquatic toxicity | + | 0.8804 | 88.04% |
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 | 97.36% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.04% | 97.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.23% | 91.19% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.13% | 96.95% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.82% | 94.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.89% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.66% | 85.14% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.38% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.10% | 99.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 6420479 |
| LOTUS | LTS0255592 |
| wikiData | Q105235533 |