(E,10R)-6,10,14-trimethylpentadec-5-ene-2,12-dione
| Internal ID | e40852e9-2120-43f2-badb-83eb842e130e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (E,10R)-6,10,14-trimethylpentadec-5-ene-2,12-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H32O2/c1-14(2)12-18(20)13-16(4)10-6-8-15(3)9-7-11-17(5)19/h9,14,16H,6-8,10-13H2,1-5H3/b15-9+/t16-/m1/s1 |
| InChI Key | MOXYLPQLRNVREI-HTRKUNOGSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C18H32O2 |
| Molecular Weight | 280.40 g/mol |
| Exact Mass | 280.240230259 g/mol |
| Topological Polar Surface Area (TPSA) | 34.10 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 5.11 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9917 | 99.17% |
| Caco-2 | + | 0.7927 | 79.27% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.4959 | 49.59% |
| OATP2B1 inhibitior | - | 0.8546 | 85.46% |
| OATP1B1 inhibitior | + | 0.9278 | 92.78% |
| OATP1B3 inhibitior | + | 0.9304 | 93.04% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.5644 | 56.44% |
| P-glycoprotein inhibitior | - | 0.8647 | 86.47% |
| P-glycoprotein substrate | - | 0.7695 | 76.95% |
| CYP3A4 substrate | - | 0.5144 | 51.44% |
| CYP2C9 substrate | - | 0.8012 | 80.12% |
| CYP2D6 substrate | - | 0.7855 | 78.55% |
| CYP3A4 inhibition | - | 0.9231 | 92.31% |
| CYP2C9 inhibition | - | 0.8512 | 85.12% |
| CYP2C19 inhibition | - | 0.8480 | 84.80% |
| CYP2D6 inhibition | - | 0.9497 | 94.97% |
| CYP1A2 inhibition | - | 0.5781 | 57.81% |
| CYP2C8 inhibition | - | 0.9577 | 95.77% |
| CYP inhibitory promiscuity | - | 0.7889 | 78.89% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5600 | 56.00% |
| Carcinogenicity (trinary) | Non-required | 0.6458 | 64.58% |
| Eye corrosion | + | 0.5943 | 59.43% |
| Eye irritation | + | 0.6297 | 62.97% |
| Skin irritation | + | 0.7220 | 72.20% |
| Skin corrosion | - | 0.9633 | 96.33% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6608 | 66.08% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | + | 0.8573 | 85.73% |
| Respiratory toxicity | - | 0.7778 | 77.78% |
| Reproductive toxicity | - | 0.9556 | 95.56% |
| Mitochondrial toxicity | - | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.5847 | 58.47% |
| Acute Oral Toxicity (c) | III | 0.8338 | 83.38% |
| Estrogen receptor binding | - | 0.8919 | 89.19% |
| Androgen receptor binding | - | 0.8541 | 85.41% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | - | 0.7949 | 79.49% |
| Aromatase binding | - | 0.7531 | 75.31% |
| PPAR gamma | - | 0.7275 | 72.75% |
| Honey bee toxicity | - | 0.8980 | 89.80% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9390 | 93.90% |
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 | 92.33% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.68% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.54% | 99.17% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.94% | 97.21% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.31% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.49% | 94.73% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.62% | 96.47% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 84.17% | 97.29% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.04% | 93.56% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 82.75% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.47% | 94.45% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.27% | 89.34% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.21% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162968336 |
| LOTUS | LTS0099093 |
| wikiData | Q105169237 |