(5E,9E)-6,10,14-trimethylpentadeca-5,9-diene-2,12-dione
| Internal ID | 95ea24df-916b-4c1f-8a49-4e1aede45b26 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (5E,9E)-6,10,14-trimethylpentadeca-5,9-diene-2,12-dione |
| SMILES (Canonical) | CC(C)CC(=O)CC(=CCCC(=CCCC(=O)C)C)C |
| SMILES (Isomeric) | CC(C)CC(=O)C/C(=C/CC/C(=C/CCC(=O)C)/C)/C |
| InChI | InChI=1S/C18H30O2/c1-14(2)12-18(20)13-16(4)10-6-8-15(3)9-7-11-17(5)19/h9-10,14H,6-8,11-13H2,1-5H3/b15-9+,16-10+ |
| InChI Key | VSKHIMSIYRKCTC-KAVGSWPWSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C18H30O2 |
| Molecular Weight | 278.40 g/mol |
| Exact Mass | 278.224580195 g/mol |
| Topological Polar Surface Area (TPSA) | 34.10 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 5.03 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9917 | 99.17% |
| Caco-2 | + | 0.8231 | 82.31% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.4959 | 49.59% |
| OATP2B1 inhibitior | - | 0.8569 | 85.69% |
| OATP1B1 inhibitior | + | 0.9314 | 93.14% |
| OATP1B3 inhibitior | + | 0.9304 | 93.04% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.6494 | 64.94% |
| P-glycoprotein inhibitior | - | 0.8269 | 82.69% |
| P-glycoprotein substrate | - | 0.8508 | 85.08% |
| CYP3A4 substrate | - | 0.5820 | 58.20% |
| 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 | - | 0.9747 | 97.47% |
| 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 | + | 0.5417 | 54.17% |
| Skin irritation | + | 0.7220 | 72.20% |
| Skin corrosion | - | 0.9633 | 96.33% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4033 | 40.33% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | + | 0.8573 | 85.73% |
| Respiratory toxicity | - | 0.9111 | 91.11% |
| Reproductive toxicity | - | 0.9556 | 95.56% |
| Mitochondrial toxicity | - | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.6176 | 61.76% |
| Acute Oral Toxicity (c) | III | 0.8338 | 83.38% |
| Estrogen receptor binding | - | 0.8503 | 85.03% |
| Androgen receptor binding | - | 0.8833 | 88.33% |
| Thyroid receptor binding | - | 0.5293 | 52.93% |
| Glucocorticoid receptor binding | - | 0.7115 | 71.15% |
| Aromatase binding | - | 0.7493 | 74.93% |
| PPAR gamma | - | 0.6189 | 61.89% |
| Honey bee toxicity | - | 0.8899 | 88.99% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| 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 | 91.13% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.19% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.53% | 99.17% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 86.59% | 97.21% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.55% | 89.34% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.69% | 94.73% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 85.52% | 100.00% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 85.00% | 95.71% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.73% | 90.71% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.34% | 94.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.81% | 91.11% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.48% | 96.47% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.40% | 94.45% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.06% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 23426762 |
| LOTUS | LTS0194107 |
| wikiData | Q105292272 |