2,6,10-Trimethylundeca-2,4,9-trienal
| Internal ID | add70ef1-79f3-4159-95d4-0788d8f9a814 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Acyclic monoterpenoids |
| IUPAC Name | 2,6,10-trimethylundeca-2,4,9-trienal |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H22O/c1-12(2)7-5-8-13(3)9-6-10-14(4)11-15/h6-7,9-11,13H,5,8H2,1-4H3 |
| InChI Key | DXFCFHRPCRADJT-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C14H22O |
| Molecular Weight | 206.32 g/mol |
| Exact Mass | 206.167065321 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 4.07 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9933 | 99.33% |
| Caco-2 | + | 0.8958 | 89.58% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Nucleus | 0.7403 | 74.03% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8763 | 87.63% |
| OATP1B3 inhibitior | + | 0.9083 | 90.83% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.7736 | 77.36% |
| P-glycoprotein inhibitior | - | 0.9788 | 97.88% |
| P-glycoprotein substrate | - | 0.8925 | 89.25% |
| CYP3A4 substrate | - | 0.5555 | 55.55% |
| CYP2C9 substrate | - | 0.7977 | 79.77% |
| CYP2D6 substrate | - | 0.8414 | 84.14% |
| CYP3A4 inhibition | - | 0.9851 | 98.51% |
| CYP2C9 inhibition | - | 0.9265 | 92.65% |
| CYP2C19 inhibition | - | 0.9229 | 92.29% |
| CYP2D6 inhibition | - | 0.9534 | 95.34% |
| CYP1A2 inhibition | - | 0.7287 | 72.87% |
| CYP2C8 inhibition | - | 0.9879 | 98.79% |
| CYP inhibitory promiscuity | - | 0.7571 | 75.71% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5100 | 51.00% |
| Carcinogenicity (trinary) | Non-required | 0.5545 | 55.45% |
| Eye corrosion | + | 0.8157 | 81.57% |
| Eye irritation | + | 0.6731 | 67.31% |
| Skin irritation | + | 0.9349 | 93.49% |
| Skin corrosion | + | 0.5099 | 50.99% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4563 | 45.63% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.6025 | 60.25% |
| skin sensitisation | + | 0.9561 | 95.61% |
| Respiratory toxicity | - | 0.7333 | 73.33% |
| Reproductive toxicity | - | 0.9778 | 97.78% |
| Mitochondrial toxicity | - | 0.8875 | 88.75% |
| Nephrotoxicity | + | 0.6732 | 67.32% |
| Acute Oral Toxicity (c) | III | 0.8232 | 82.32% |
| Estrogen receptor binding | - | 0.9281 | 92.81% |
| Androgen receptor binding | - | 0.9397 | 93.97% |
| Thyroid receptor binding | - | 0.6990 | 69.90% |
| Glucocorticoid receptor binding | - | 0.7303 | 73.03% |
| Aromatase binding | - | 0.8164 | 81.64% |
| PPAR gamma | - | 0.7784 | 77.84% |
| Honey bee toxicity | - | 0.8858 | 88.58% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.8500 | 85.00% |
| Fish aquatic toxicity | + | 0.8987 | 89.87% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 91.91% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.51% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.96% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.89% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.37% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.37% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.63% | 93.56% |
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 | 85151110 |
| LOTUS | LTS0241277 |
| wikiData | Q104990978 |