7-Ethyl-4,10-dihydroxyundec-7-ene-3,6-dione
| Internal ID | 6c8ca1de-875c-47b7-81bd-63bec95d6008 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | 7-ethyl-4,10-dihydroxyundec-7-ene-3,6-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H22O4/c1-4-10(7-6-9(3)14)12(16)8-13(17)11(15)5-2/h7,9,13-14,17H,4-6,8H2,1-3H3 |
| InChI Key | VFYIEIQQAAQOCL-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C13H22O4 |
| Molecular Weight | 242.31 g/mol |
| Exact Mass | 242.15180918 g/mol |
| Topological Polar Surface Area (TPSA) | 74.60 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 1.39 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9710 | 97.10% |
| Caco-2 | + | 0.8414 | 84.14% |
| Blood Brain Barrier | + | 0.6804 | 68.04% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6908 | 69.08% |
| OATP2B1 inhibitior | - | 0.8494 | 84.94% |
| OATP1B1 inhibitior | + | 0.8973 | 89.73% |
| OATP1B3 inhibitior | + | 0.9543 | 95.43% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9314 | 93.14% |
| BSEP inhibitior | - | 0.9313 | 93.13% |
| P-glycoprotein inhibitior | - | 0.9428 | 94.28% |
| P-glycoprotein substrate | - | 0.9311 | 93.11% |
| CYP3A4 substrate | - | 0.6302 | 63.02% |
| CYP2C9 substrate | - | 0.7791 | 77.91% |
| CYP2D6 substrate | - | 0.8454 | 84.54% |
| CYP3A4 inhibition | - | 0.6671 | 66.71% |
| CYP2C9 inhibition | - | 0.8723 | 87.23% |
| CYP2C19 inhibition | - | 0.8173 | 81.73% |
| CYP2D6 inhibition | - | 0.8952 | 89.52% |
| CYP1A2 inhibition | - | 0.8784 | 87.84% |
| CYP2C8 inhibition | - | 0.9517 | 95.17% |
| CYP inhibitory promiscuity | - | 0.9220 | 92.20% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.6800 | 68.00% |
| Carcinogenicity (trinary) | Non-required | 0.6158 | 61.58% |
| Eye corrosion | - | 0.8728 | 87.28% |
| Eye irritation | - | 0.5311 | 53.11% |
| Skin irritation | - | 0.7398 | 73.98% |
| Skin corrosion | - | 0.9642 | 96.42% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7210 | 72.10% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | - | 0.6900 | 69.00% |
| Respiratory toxicity | - | 0.7667 | 76.67% |
| Reproductive toxicity | - | 0.8700 | 87.00% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.7208 | 72.08% |
| Acute Oral Toxicity (c) | III | 0.5254 | 52.54% |
| Estrogen receptor binding | - | 0.7425 | 74.25% |
| Androgen receptor binding | - | 0.6350 | 63.50% |
| Thyroid receptor binding | - | 0.5485 | 54.85% |
| Glucocorticoid receptor binding | + | 0.5759 | 57.59% |
| Aromatase binding | - | 0.8597 | 85.97% |
| PPAR gamma | - | 0.6936 | 69.36% |
| Honey bee toxicity | - | 0.9131 | 91.31% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.8900 | 89.00% |
| Fish aquatic toxicity | + | 0.9334 | 93.34% |
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 | 93.88% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.44% | 98.95% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 85.61% | 100.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.06% | 97.21% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.82% | 97.25% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.21% | 96.95% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.01% | 96.47% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.53% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.02% | 94.45% |
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 | 140728355 |
| LOTUS | LTS0268579 |
| wikiData | Q104199337 |