4-Hydroxy-5-(1-hydroxy-3-oxoocta-4,6-dienyl)-3,5-dimethylfuran-2-one
| Internal ID | c7eabff5-84b7-4be7-8713-f1be9bdbd640 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | 4-hydroxy-5-(1-hydroxy-3-oxoocta-4,6-dienyl)-3,5-dimethylfuran-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H18O5/c1-4-5-6-7-10(15)8-11(16)14(3)12(17)9(2)13(18)19-14/h4-7,11,16-17H,8H2,1-3H3 |
| InChI Key | MPGNEXMCCPAGHU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H18O5 |
| Molecular Weight | 266.29 g/mol |
| Exact Mass | 266.11542367 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 1.59 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8491 | 84.91% |
| Caco-2 | + | 0.5896 | 58.96% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5586 | 55.86% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8355 | 83.55% |
| OATP1B3 inhibitior | + | 0.9561 | 95.61% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8671 | 86.71% |
| P-glycoprotein inhibitior | - | 0.9111 | 91.11% |
| P-glycoprotein substrate | - | 0.8568 | 85.68% |
| CYP3A4 substrate | + | 0.5287 | 52.87% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8843 | 88.43% |
| CYP3A4 inhibition | - | 0.9267 | 92.67% |
| CYP2C9 inhibition | - | 0.8985 | 89.85% |
| CYP2C19 inhibition | - | 0.8633 | 86.33% |
| CYP2D6 inhibition | - | 0.9357 | 93.57% |
| CYP1A2 inhibition | - | 0.8989 | 89.89% |
| CYP2C8 inhibition | - | 0.8570 | 85.70% |
| CYP inhibitory promiscuity | - | 0.8887 | 88.87% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9328 | 93.28% |
| Carcinogenicity (trinary) | Non-required | 0.5093 | 50.93% |
| Eye corrosion | - | 0.9713 | 97.13% |
| Eye irritation | - | 0.8471 | 84.71% |
| Skin irritation | - | 0.5328 | 53.28% |
| Skin corrosion | - | 0.8568 | 85.68% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5904 | 59.04% |
| Micronuclear | - | 0.5641 | 56.41% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.7317 | 73.17% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.5798 | 57.98% |
| Acute Oral Toxicity (c) | III | 0.4692 | 46.92% |
| Estrogen receptor binding | - | 0.7396 | 73.96% |
| Androgen receptor binding | - | 0.5539 | 55.39% |
| Thyroid receptor binding | - | 0.6871 | 68.71% |
| Glucocorticoid receptor binding | + | 0.5732 | 57.32% |
| Aromatase binding | - | 0.5871 | 58.71% |
| PPAR gamma | - | 0.6094 | 60.94% |
| Honey bee toxicity | - | 0.9262 | 92.62% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.8000 | 80.00% |
| Fish aquatic toxicity | + | 0.7421 | 74.21% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.79% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.06% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.22% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.09% | 85.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.88% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.12% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.11% | 89.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.67% | 95.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.30% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.92% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.71% | 99.23% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.29% | 89.34% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162889631 |
| LOTUS | LTS0001799 |
| wikiData | Q104171943 |