(5E,10E)-6,10,14-trimethylpentadeca-5,10-diene-2,12-dione
| Internal ID | 4b570519-f3e7-4179-a7ab-9ac7ac20e346 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (5E,10E)-6,10,14-trimethylpentadeca-5,10-diene-2,12-dione |
| SMILES (Canonical) | CC(C)CC(=O)C=C(C)CCCC(=CCCC(=O)C)C |
| SMILES (Isomeric) | CC(C)CC(=O)/C=C(\C)/CCC/C(=C/CCC(=O)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/h9,13-14H,6-8,10-12H2,1-5H3/b15-9+,16-13+ |
| InChI Key | WFIQWFJWGZPVFS-RNPYNJAESA-N |
| Popularity | 3 references 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 | 4.60 |
| 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 | + | 0.7974 | 79.74% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.4959 | 49.59% |
| OATP2B1 inhibitior | - | 0.8574 | 85.74% |
| OATP1B1 inhibitior | + | 0.9223 | 92.23% |
| OATP1B3 inhibitior | + | 0.9304 | 93.04% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.6862 | 68.62% |
| P-glycoprotein inhibitior | - | 0.8312 | 83.12% |
| P-glycoprotein substrate | - | 0.8212 | 82.12% |
| CYP3A4 substrate | - | 0.5477 | 54.77% |
| CYP2C9 substrate | - | 0.8078 | 80.78% |
| CYP2D6 substrate | - | 0.8631 | 86.31% |
| 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 | - | 0.9579 | 95.79% |
| 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 | - | 0.5000 | 50.00% |
| Skin irritation | + | 0.7220 | 72.20% |
| Skin corrosion | - | 0.9633 | 96.33% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6500 | 65.00% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | + | 0.8573 | 85.73% |
| Respiratory toxicity | - | 0.8556 | 85.56% |
| Reproductive toxicity | - | 0.9556 | 95.56% |
| Mitochondrial toxicity | - | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.5378 | 53.78% |
| Acute Oral Toxicity (c) | III | 0.8338 | 83.38% |
| Estrogen receptor binding | - | 0.8274 | 82.74% |
| Androgen receptor binding | - | 0.7172 | 71.72% |
| Thyroid receptor binding | - | 0.5322 | 53.22% |
| Glucocorticoid receptor binding | - | 0.6507 | 65.07% |
| Aromatase binding | - | 0.7028 | 70.28% |
| PPAR gamma | - | 0.5749 | 57.49% |
| Honey bee toxicity | - | 0.9329 | 93.29% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| 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 | 93.33% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.73% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.49% | 99.17% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.02% | 96.47% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.63% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.40% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.38% | 90.71% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.12% | 97.21% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.52% | 93.56% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 81.21% | 100.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 80.41% | 97.29% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.28% | 94.73% |
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 | 23426763 |
| LOTUS | LTS0151144 |
| wikiData | Q105303929 |