7-(4,5-Dihydroxyhex-2-enoyloxy)-4-oxooct-2-enoic acid
| Internal ID | d1ee8d75-e9d1-43c3-9615-9f834cf6ee8b |
| Taxonomy | Organic acids and derivatives > Keto acids and derivatives > Medium-chain keto acids and derivatives |
| IUPAC Name | 7-(4,5-dihydroxyhex-2-enoyloxy)-4-oxooct-2-enoic acid |
| SMILES (Canonical) | CC(CCC(=O)C=CC(=O)O)OC(=O)C=CC(C(C)O)O |
| SMILES (Isomeric) | CC(CCC(=O)C=CC(=O)O)OC(=O)C=CC(C(C)O)O |
| InChI | InChI=1S/C14H20O7/c1-9(3-4-11(16)5-7-13(18)19)21-14(20)8-6-12(17)10(2)15/h5-10,12,15,17H,3-4H2,1-2H3,(H,18,19) |
| InChI Key | LONPBBGVPRWHEF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H20O7 |
| Molecular Weight | 300.30 g/mol |
| Exact Mass | 300.12090297 g/mol |
| Topological Polar Surface Area (TPSA) | 121.00 Ų |
| XlogP | -0.30 |
| Atomic LogP (AlogP) | 0.21 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8411 | 84.11% |
| Caco-2 | - | 0.8103 | 81.03% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.7711 | 77.11% |
| OATP2B1 inhibitior | - | 0.8591 | 85.91% |
| OATP1B1 inhibitior | + | 0.9328 | 93.28% |
| OATP1B3 inhibitior | + | 0.9493 | 94.93% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8632 | 86.32% |
| P-glycoprotein inhibitior | - | 0.9171 | 91.71% |
| P-glycoprotein substrate | - | 0.8728 | 87.28% |
| CYP3A4 substrate | + | 0.5072 | 50.72% |
| CYP2C9 substrate | - | 0.7936 | 79.36% |
| CYP2D6 substrate | - | 0.8962 | 89.62% |
| CYP3A4 inhibition | - | 0.9103 | 91.03% |
| CYP2C9 inhibition | - | 0.8770 | 87.70% |
| CYP2C19 inhibition | - | 0.9043 | 90.43% |
| CYP2D6 inhibition | - | 0.9310 | 93.10% |
| CYP1A2 inhibition | - | 0.7516 | 75.16% |
| CYP2C8 inhibition | - | 0.9419 | 94.19% |
| CYP inhibitory promiscuity | - | 0.9682 | 96.82% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.6533 | 65.33% |
| Carcinogenicity (trinary) | Non-required | 0.7681 | 76.81% |
| Eye corrosion | - | 0.6380 | 63.80% |
| Eye irritation | - | 0.9799 | 97.99% |
| Skin irritation | - | 0.6502 | 65.02% |
| Skin corrosion | - | 0.8399 | 83.99% |
| Ames mutagenesis | - | 0.7137 | 71.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6206 | 62.06% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | - | 0.7276 | 72.76% |
| skin sensitisation | - | 0.6212 | 62.12% |
| Respiratory toxicity | - | 0.6667 | 66.67% |
| Reproductive toxicity | - | 0.8359 | 83.59% |
| Mitochondrial toxicity | - | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.6134 | 61.34% |
| Acute Oral Toxicity (c) | III | 0.7103 | 71.03% |
| Estrogen receptor binding | + | 0.5600 | 56.00% |
| Androgen receptor binding | - | 0.7376 | 73.76% |
| Thyroid receptor binding | - | 0.7383 | 73.83% |
| Glucocorticoid receptor binding | + | 0.5844 | 58.44% |
| Aromatase binding | - | 0.6435 | 64.35% |
| PPAR gamma | - | 0.7166 | 71.66% |
| Honey bee toxicity | - | 0.7718 | 77.18% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.8300 | 83.00% |
| Fish aquatic toxicity | + | 0.8233 | 82.33% |
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 | 93.10% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.22% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.15% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 89.95% | 83.82% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.26% | 90.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.14% | 93.56% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 84.34% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.99% | 96.47% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.89% | 91.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.80% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.05% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162814893 |
| LOTUS | LTS0149312 |
| wikiData | Q104171167 |