4-Hydroxy-5-(8-hydroxy-3-oxoocta-4,6-dienyl)-3,5-dimethylfuran-2-one
| Internal ID | 17d3d9c4-476f-4bd0-bc7e-f728ae19236e |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | 4-hydroxy-5-(8-hydroxy-3-oxoocta-4,6-dienyl)-3,5-dimethylfuran-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H18O5/c1-10-12(17)14(2,19-13(10)18)8-7-11(16)6-4-3-5-9-15/h3-6,15,17H,7-9H2,1-2H3 |
| InChI Key | JGLRCUKABZRXIW-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 | 0.40 |
| Atomic LogP (AlogP) | 1.59 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8932 | 89.32% |
| Caco-2 | + | 0.7092 | 70.92% |
| Blood Brain Barrier | + | 0.7034 | 70.34% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7879 | 78.79% |
| OATP2B1 inhibitior | - | 0.8582 | 85.82% |
| OATP1B1 inhibitior | + | 0.8156 | 81.56% |
| OATP1B3 inhibitior | + | 0.9372 | 93.72% |
| MATE1 inhibitior | - | 0.8612 | 86.12% |
| OCT2 inhibitior | - | 0.5944 | 59.44% |
| BSEP inhibitior | - | 0.5984 | 59.84% |
| P-glycoprotein inhibitior | - | 0.9179 | 91.79% |
| P-glycoprotein substrate | - | 0.9043 | 90.43% |
| CYP3A4 substrate | + | 0.5502 | 55.02% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8873 | 88.73% |
| CYP3A4 inhibition | - | 0.8415 | 84.15% |
| CYP2C9 inhibition | - | 0.8330 | 83.30% |
| CYP2C19 inhibition | - | 0.9028 | 90.28% |
| CYP2D6 inhibition | - | 0.9256 | 92.56% |
| CYP1A2 inhibition | - | 0.7705 | 77.05% |
| CYP2C8 inhibition | - | 0.8001 | 80.01% |
| CYP inhibitory promiscuity | - | 0.9173 | 91.73% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9428 | 94.28% |
| Carcinogenicity (trinary) | Non-required | 0.5842 | 58.42% |
| Eye corrosion | - | 0.9822 | 98.22% |
| Eye irritation | - | 0.7784 | 77.84% |
| Skin irritation | - | 0.5490 | 54.90% |
| Skin corrosion | - | 0.8852 | 88.52% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6433 | 64.33% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8776 | 87.76% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.7159 | 71.59% |
| Acute Oral Toxicity (c) | III | 0.5663 | 56.63% |
| Estrogen receptor binding | + | 0.5432 | 54.32% |
| Androgen receptor binding | - | 0.7076 | 70.76% |
| Thyroid receptor binding | - | 0.5097 | 50.97% |
| Glucocorticoid receptor binding | + | 0.7000 | 70.00% |
| Aromatase binding | - | 0.5070 | 50.70% |
| PPAR gamma | - | 0.5566 | 55.66% |
| Honey bee toxicity | - | 0.9522 | 95.22% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.8087 | 80.87% |
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 | 97.57% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.19% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.41% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.15% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.11% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.76% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.93% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.77% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.66% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.46% | 96.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163001865 |
| LOTUS | LTS0247499 |
| wikiData | Q104169501 |