2,4,6,8-Tetramethyl-2-undecenal
| Internal ID | cb7e39b8-d8af-47be-b3c6-3c36b9130a8a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Acyclic monoterpenoids |
| IUPAC Name | 2,4,6,8-tetramethylundec-2-enal |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H28O/c1-6-7-12(2)8-13(3)9-14(4)10-15(5)11-16/h10-14H,6-9H2,1-5H3 |
| InChI Key | HRYWLSLFUYLTSR-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H28O |
| Molecular Weight | 224.38 g/mol |
| Exact Mass | 224.214015512 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 5.40 |
| Atomic LogP (AlogP) | 4.62 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 8 |
| 2,4,6,8-tetramethyl-2-undecenal |
| Q44224371 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9950 | 99.50% |
| Caco-2 | + | 0.9152 | 91.52% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Nucleus | 0.3295 | 32.95% |
| OATP2B1 inhibitior | - | 0.8536 | 85.36% |
| OATP1B1 inhibitior | + | 0.8828 | 88.28% |
| OATP1B3 inhibitior | + | 0.9313 | 93.13% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.5401 | 54.01% |
| P-glycoprotein inhibitior | - | 0.9258 | 92.58% |
| P-glycoprotein substrate | - | 0.8205 | 82.05% |
| CYP3A4 substrate | - | 0.5812 | 58.12% |
| CYP2C9 substrate | - | 0.5929 | 59.29% |
| CYP2D6 substrate | - | 0.8385 | 83.85% |
| CYP3A4 inhibition | - | 0.9709 | 97.09% |
| CYP2C9 inhibition | - | 0.9169 | 91.69% |
| CYP2C19 inhibition | - | 0.9324 | 93.24% |
| CYP2D6 inhibition | - | 0.9490 | 94.90% |
| CYP1A2 inhibition | - | 0.5161 | 51.61% |
| CYP2C8 inhibition | - | 0.9656 | 96.56% |
| CYP inhibitory promiscuity | - | 0.6252 | 62.52% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5800 | 58.00% |
| Carcinogenicity (trinary) | Non-required | 0.5687 | 56.87% |
| Eye corrosion | + | 0.8150 | 81.50% |
| Eye irritation | - | 0.6241 | 62.41% |
| Skin irritation | + | 0.8212 | 82.12% |
| Skin corrosion | - | 0.8986 | 89.86% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4235 | 42.35% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | + | 0.9381 | 93.81% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.9889 | 98.89% |
| Mitochondrial toxicity | - | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.6888 | 68.88% |
| Acute Oral Toxicity (c) | III | 0.7516 | 75.16% |
| Estrogen receptor binding | - | 0.8012 | 80.12% |
| Androgen receptor binding | - | 0.8893 | 88.93% |
| Thyroid receptor binding | - | 0.5416 | 54.16% |
| Glucocorticoid receptor binding | - | 0.7794 | 77.94% |
| Aromatase binding | - | 0.7133 | 71.33% |
| PPAR gamma | - | 0.6979 | 69.79% |
| Honey bee toxicity | - | 0.9334 | 93.34% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.7700 | 77.00% |
| Fish aquatic toxicity | + | 0.9865 | 98.65% |
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 | 94.97% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.64% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 86.21% | 83.82% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.26% | 93.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.16% | 99.17% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 84.65% | 93.10% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 83.56% | 98.35% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.99% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.49% | 94.73% |
| CHEMBL236 | P41143 | Delta opioid receptor | 82.11% | 99.35% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.85% | 91.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 72993459 |
| LOTUS | LTS0161325 |
| wikiData | Q105032906 |