(2E)-2-Hexenoic acid beta-D-glucopyranosyl ester
| Internal ID | c136eab7-69dc-43d1-9e60-04c736645249 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides |
| IUPAC Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-hex-2-enoate |
| SMILES (Canonical) | CCCC=CC(=O)OC1C(C(C(C(O1)CO)O)O)O |
| SMILES (Isomeric) | CCC/C=C/C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O |
| InChI | InChI=1S/C12H20O7/c1-2-3-4-5-8(14)19-12-11(17)10(16)9(15)7(6-13)18-12/h4-5,7,9-13,15-17H,2-3,6H2,1H3/b5-4+/t7-,9-,10+,11-,12+/m1/s1 |
| InChI Key | GVALZBNAMDMDDL-RJFPCNKHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H20O7 |
| Molecular Weight | 276.28 g/mol |
| Exact Mass | 276.12090297 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | -0.20 |
| Atomic LogP (AlogP) | -1.31 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6930 | 69.30% |
| Caco-2 | - | 0.8287 | 82.87% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.8286 | 82.86% |
| Subcellular localzation | Mitochondria | 0.8027 | 80.27% |
| OATP2B1 inhibitior | - | 0.8597 | 85.97% |
| OATP1B1 inhibitior | + | 0.8491 | 84.91% |
| OATP1B3 inhibitior | + | 0.9534 | 95.34% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9556 | 95.56% |
| P-glycoprotein inhibitior | - | 0.9445 | 94.45% |
| P-glycoprotein substrate | - | 0.9647 | 96.47% |
| CYP3A4 substrate | + | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8795 | 87.95% |
| CYP3A4 inhibition | - | 0.8906 | 89.06% |
| CYP2C9 inhibition | - | 0.8913 | 89.13% |
| CYP2C19 inhibition | - | 0.8406 | 84.06% |
| CYP2D6 inhibition | - | 0.9292 | 92.92% |
| CYP1A2 inhibition | - | 0.8994 | 89.94% |
| CYP2C8 inhibition | - | 0.8773 | 87.73% |
| CYP inhibitory promiscuity | - | 0.8807 | 88.07% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.7428 | 74.28% |
| Eye corrosion | - | 0.9859 | 98.59% |
| Eye irritation | - | 0.9677 | 96.77% |
| Skin irritation | - | 0.7958 | 79.58% |
| Skin corrosion | - | 0.9477 | 94.77% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6040 | 60.40% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | - | 0.8912 | 89.12% |
| skin sensitisation | - | 0.8686 | 86.86% |
| Respiratory toxicity | - | 0.7444 | 74.44% |
| Reproductive toxicity | - | 0.6667 | 66.67% |
| Mitochondrial toxicity | - | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.6528 | 65.28% |
| Acute Oral Toxicity (c) | III | 0.6422 | 64.22% |
| Estrogen receptor binding | - | 0.7677 | 76.77% |
| Androgen receptor binding | - | 0.7396 | 73.96% |
| Thyroid receptor binding | - | 0.5877 | 58.77% |
| Glucocorticoid receptor binding | - | 0.5655 | 56.55% |
| Aromatase binding | - | 0.8076 | 80.76% |
| PPAR gamma | + | 0.5563 | 55.63% |
| Honey bee toxicity | - | 0.8862 | 88.62% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.7355 | 73.55% |
| Fish aquatic toxicity | - | 0.5479 | 54.79% |
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 | 93.32% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.65% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.06% | 91.11% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 85.77% | 97.36% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.73% | 92.50% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.94% | 89.34% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.78% | 94.73% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.25% | 94.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.87% | 96.95% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.32% | 98.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.47% | 96.00% |
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compound!
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