Methyl 4,10-diethyl-3-hydroxy-6-methyl-8-oxotetradeca-6,11-dienoate
| Internal ID | 5de7c240-c69f-484c-8ec4-d9e6b56ba3a0 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Acyclic monoterpenoids |
| IUPAC Name | methyl 4,10-diethyl-3-hydroxy-6-methyl-8-oxotetradeca-6,11-dienoate |
| SMILES (Canonical) | CCC=CC(CC)CC(=O)C=C(C)CC(CC)C(CC(=O)OC)O |
| SMILES (Isomeric) | CCC=CC(CC)CC(=O)C=C(C)CC(CC)C(CC(=O)OC)O |
| InChI | InChI=1S/C20H34O4/c1-6-9-10-16(7-2)13-18(21)12-15(4)11-17(8-3)19(22)14-20(23)24-5/h9-10,12,16-17,19,22H,6-8,11,13-14H2,1-5H3 |
| InChI Key | XTEWMCMHZLQNIR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H34O4 |
| Molecular Weight | 338.50 g/mol |
| Exact Mass | 338.24570956 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 4.22 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9866 | 98.66% |
| Caco-2 | + | 0.7137 | 71.37% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7339 | 73.39% |
| OATP2B1 inhibitior | - | 0.8589 | 85.89% |
| OATP1B1 inhibitior | + | 0.8641 | 86.41% |
| OATP1B3 inhibitior | + | 0.9425 | 94.25% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.8466 | 84.66% |
| P-glycoprotein inhibitior | - | 0.5345 | 53.45% |
| P-glycoprotein substrate | - | 0.6664 | 66.64% |
| CYP3A4 substrate | + | 0.5718 | 57.18% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9049 | 90.49% |
| CYP3A4 inhibition | - | 0.8334 | 83.34% |
| CYP2C9 inhibition | - | 0.8767 | 87.67% |
| CYP2C19 inhibition | - | 0.8362 | 83.62% |
| CYP2D6 inhibition | - | 0.9347 | 93.47% |
| CYP1A2 inhibition | - | 0.8909 | 89.09% |
| CYP2C8 inhibition | - | 0.7685 | 76.85% |
| CYP inhibitory promiscuity | - | 0.9317 | 93.17% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.6015 | 60.15% |
| Carcinogenicity (trinary) | Non-required | 0.6981 | 69.81% |
| Eye corrosion | - | 0.8934 | 89.34% |
| Eye irritation | - | 0.9501 | 95.01% |
| Skin irritation | - | 0.7377 | 73.77% |
| Skin corrosion | - | 0.9755 | 97.55% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7712 | 77.12% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | - | 0.6050 | 60.50% |
| skin sensitisation | - | 0.7924 | 79.24% |
| Respiratory toxicity | - | 0.6333 | 63.33% |
| Reproductive toxicity | - | 0.9034 | 90.34% |
| Mitochondrial toxicity | - | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.5541 | 55.41% |
| Acute Oral Toxicity (c) | III | 0.5116 | 51.16% |
| Estrogen receptor binding | + | 0.5777 | 57.77% |
| Androgen receptor binding | + | 0.5607 | 56.07% |
| Thyroid receptor binding | + | 0.5972 | 59.72% |
| Glucocorticoid receptor binding | + | 0.6533 | 65.33% |
| Aromatase binding | - | 0.6953 | 69.53% |
| PPAR gamma | + | 0.5457 | 54.57% |
| Honey bee toxicity | - | 0.7506 | 75.06% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9732 | 97.32% |
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 | 97.05% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.86% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.02% | 99.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.70% | 85.14% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 87.26% | 94.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.88% | 98.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 85.85% | 97.29% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.09% | 96.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.58% | 97.21% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 84.26% | 98.59% |
| CHEMBL256 | P0DMS8 | Adenosine A3 receptor | 84.07% | 95.93% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 84.01% | 89.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.05% | 91.19% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.99% | 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 | 73018672 |
| LOTUS | LTS0186021 |
| wikiData | Q105341519 |