2-Propenoic acid, 1,1',1'',1'''-[(2,4,6,8-tetramethylcyclotetrasiloxane-2,4,6,8-tetrayl)tetra-3,1-propanediyl] ester
| Internal ID | 4e27a30a-3ea7-4cd2-87d2-f3e7c19612bc |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives |
| IUPAC Name | 3-[2,4,6,8-tetramethyl-4,6,8-tris(3-prop-2-enoyloxypropyl)-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]propyl prop-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H48O12Si4/c1-9-25(29)33-17-13-21-41(5)37-42(6,22-14-18-34-26(30)10-2)39-44(8,24-16-20-36-28(32)12-4)40-43(7,38-41)23-15-19-35-27(31)11-3/h9-12H,1-4,13-24H2,5-8H3 |
| InChI Key | CUHKVBVNLQPDQC-UHFFFAOYSA-N |
| Popularity | 23 references in papers |
| Molecular Formula | C28H48O12Si4 |
| Molecular Weight | 689.00 g/mol |
| Exact Mass | 688.22228310 g/mol |
| Topological Polar Surface Area (TPSA) | 142.00 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | 4.83 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 20 |
| 2,4,6,8-Tetramethyl-2,4,6,8-tetrakis(3-acryloyloxypropyl) cyclotetrasiloxane |
| EINECS 275-615-2 |
| Salivaricin A |
| SCHEMBL526308 |
| DTXSID70992100 |
| Cyclotetrasiloxane, 2,4,6,8-tetramethyl-2,4,6,8-tetrakis(3-acryloxypropyl)- |
| (2,4,6,8-Tetramethylcyclotetrasiloxane-2,4,6,8-tetrayl)tetrakis(propane-1,3-diyl) tetraacrylate |
| 2-Propenoic acid, (2,4,6,8-tetramethylcyclotetrasiloxane-2,4,6,8-tetrayl)tetra-3,1-propanediyl ester |
| 2-Propenoic acid, 1,1',1'',1'''-((2,4,6,8-tetramethylcyclotetrasiloxane-2,4,6,8-tetrayl)tetra-3,1-propanediyl) ester |
| (2,4,6,8-Tetramethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocane-2,4,6,8-tetrayl)tetrakis(propane-3,1-diyl) tetraacrylate |
| There are more than 10 synonyms. If you wish to see them all click here. |
![2D Structure of 2-Propenoic acid, 1,1',1'',1'''-[(2,4,6,8-tetramethylcyclotetrasiloxane-2,4,6,8-tetrayl)tetra-3,1-propanediyl] ester](https://plantaedb.com/storage/docs/compounds/2023/11/2468-tetramethyl-2468-tetrakis3-acryloyloxypropyl-cyclotetrasiloxane.jpg "2D Structure of 2-Propenoic acid, 1,1',1'',1'''-[(2,4,6,8-tetramethylcyclotetrasiloxane-2,4,6,8-tetrayl)tetra-3,1-propanediyl] ester")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8797 | 87.97% |
| Caco-2 | - | 0.7847 | 78.47% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.4784 | 47.84% |
| OATP2B1 inhibitior | - | 0.8556 | 85.56% |
| OATP1B1 inhibitior | + | 0.9194 | 91.94% |
| OATP1B3 inhibitior | + | 0.9266 | 92.66% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.9568 | 95.68% |
| P-glycoprotein inhibitior | + | 0.7204 | 72.04% |
| P-glycoprotein substrate | - | 0.9543 | 95.43% |
| CYP3A4 substrate | - | 0.5117 | 51.17% |
| CYP2C9 substrate | - | 0.6007 | 60.07% |
| CYP2D6 substrate | - | 0.8563 | 85.63% |
| CYP3A4 inhibition | - | 0.8044 | 80.44% |
| CYP2C9 inhibition | - | 0.8102 | 81.02% |
| CYP2C19 inhibition | - | 0.7780 | 77.80% |
| CYP2D6 inhibition | - | 0.9183 | 91.83% |
| CYP1A2 inhibition | - | 0.7529 | 75.29% |
| CYP2C8 inhibition | - | 0.8623 | 86.23% |
| CYP inhibitory promiscuity | - | 0.9752 | 97.52% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6528 | 65.28% |
| Carcinogenicity (trinary) | Non-required | 0.5828 | 58.28% |
| Eye corrosion | - | 0.7989 | 79.89% |
| Eye irritation | - | 0.8158 | 81.58% |
| Skin irritation | - | 0.8393 | 83.93% |
| Skin corrosion | - | 0.9543 | 95.43% |
| Ames mutagenesis | - | 0.8800 | 88.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3829 | 38.29% |
| Micronuclear | - | 0.6400 | 64.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.7563 | 75.63% |
| Respiratory toxicity | - | 0.8444 | 84.44% |
| Reproductive toxicity | - | 0.7222 | 72.22% |
| Mitochondrial toxicity | - | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.5718 | 57.18% |
| Acute Oral Toxicity (c) | III | 0.6463 | 64.63% |
| Estrogen receptor binding | + | 0.8266 | 82.66% |
| Androgen receptor binding | + | 0.6434 | 64.34% |
| Thyroid receptor binding | + | 0.6076 | 60.76% |
| Glucocorticoid receptor binding | + | 0.6467 | 64.67% |
| Aromatase binding | + | 0.5682 | 56.82% |
| PPAR gamma | + | 0.7031 | 70.31% |
| Honey bee toxicity | - | 0.8979 | 89.79% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.7500 | 75.00% |
| Fish aquatic toxicity | + | 0.9331 | 93.31% |
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 | 92.55% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.67% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.10% | 98.95% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.69% | 96.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 172832 |
| LOTUS | LTS0179309 |
| wikiData | Q82982137 |