(4-Hydroxy-5-oxooxolan-3-yl)methyl 4,5-dihydroxyocta-2,6-dienoate
| Internal ID | eb5c7db8-d1b9-46e7-bac7-6dc54bd30961 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters |
| IUPAC Name | (4-hydroxy-5-oxooxolan-3-yl)methyl 4,5-dihydroxyocta-2,6-dienoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H18O7/c1-2-3-9(14)10(15)4-5-11(16)19-6-8-7-20-13(18)12(8)17/h2-5,8-10,12,14-15,17H,6-7H2,1H3 |
| InChI Key | JHQCSIROSIRYBV-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C13H18O7 |
| Molecular Weight | 286.28 g/mol |
| Exact Mass | 286.10525291 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | -0.70 |
| Atomic LogP (AlogP) | -1.08 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5841 | 58.41% |
| Caco-2 | - | 0.8438 | 84.38% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.8210 | 82.10% |
| OATP2B1 inhibitior | - | 0.8542 | 85.42% |
| OATP1B1 inhibitior | + | 0.8895 | 88.95% |
| OATP1B3 inhibitior | + | 0.9607 | 96.07% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.8077 | 80.77% |
| P-glycoprotein inhibitior | - | 0.9309 | 93.09% |
| P-glycoprotein substrate | - | 0.8174 | 81.74% |
| CYP3A4 substrate | + | 0.5279 | 52.79% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9035 | 90.35% |
| CYP3A4 inhibition | - | 0.9559 | 95.59% |
| CYP2C9 inhibition | - | 0.8283 | 82.83% |
| CYP2C19 inhibition | - | 0.8472 | 84.72% |
| CYP2D6 inhibition | - | 0.9428 | 94.28% |
| CYP1A2 inhibition | - | 0.8097 | 80.97% |
| CYP2C8 inhibition | - | 0.9189 | 91.89% |
| CYP inhibitory promiscuity | - | 0.8900 | 89.00% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9443 | 94.43% |
| Carcinogenicity (trinary) | Non-required | 0.6204 | 62.04% |
| Eye corrosion | - | 0.9610 | 96.10% |
| Eye irritation | - | 0.9445 | 94.45% |
| Skin irritation | - | 0.7371 | 73.71% |
| Skin corrosion | - | 0.8375 | 83.75% |
| Ames mutagenesis | - | 0.5437 | 54.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7415 | 74.15% |
| Micronuclear | - | 0.5526 | 55.26% |
| Hepatotoxicity | - | 0.5069 | 50.69% |
| skin sensitisation | - | 0.8777 | 87.77% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.7375 | 73.75% |
| Acute Oral Toxicity (c) | III | 0.5210 | 52.10% |
| Estrogen receptor binding | + | 0.7400 | 74.00% |
| Androgen receptor binding | - | 0.6068 | 60.68% |
| Thyroid receptor binding | - | 0.5730 | 57.30% |
| Glucocorticoid receptor binding | - | 0.4669 | 46.69% |
| Aromatase binding | + | 0.5762 | 57.62% |
| PPAR gamma | - | 0.7464 | 74.64% |
| Honey bee toxicity | - | 0.8625 | 86.25% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.8200 | 82.00% |
| Fish aquatic toxicity | + | 0.7805 | 78.05% |
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 | 96.29% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.51% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.42% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.17% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.68% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.37% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.28% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.03% | 94.73% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.60% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.44% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.23% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.08% | 97.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.39% | 91.19% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.30% | 86.92% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.98% | 90.08% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.93% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 72751417 |
| LOTUS | LTS0034661 |
| wikiData | Q104169544 |