(2E,4Z,6R,8R,9E)-4,6,8-triethyldodeca-2,4,9-trienoic acid
| Internal ID | a95be176-c20c-49a3-a872-2c8dda51dcfb |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Acyclic monoterpenoids |
| IUPAC Name | (2E,4Z,6R,8R,9E)-4,6,8-triethyldodeca-2,4,9-trienoic acid |
| SMILES (Canonical) | CCC=CC(CC)CC(CC)C=C(CC)C=CC(=O)O |
| SMILES (Isomeric) | CC/C=C/[C@H](CC)C[C@@H](CC)/C=C(/CC)\C=C\C(=O)O |
| InChI | InChI=1S/C18H30O2/c1-5-9-10-15(6-2)13-17(8-4)14-16(7-3)11-12-18(19)20/h9-12,14-15,17H,5-8,13H2,1-4H3,(H,19,20)/b10-9+,12-11+,16-14-/t15-,17+/m0/s1 |
| InChI Key | MLIZDIZAMVPOLA-FSRDZUJSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H30O2 |
| Molecular Weight | 278.40 g/mol |
| Exact Mass | 278.224580195 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 6.30 |
| Atomic LogP (AlogP) | 5.37 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9968 | 99.68% |
| Caco-2 | + | 0.7862 | 78.62% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.4660 | 46.60% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8529 | 85.29% |
| OATP1B3 inhibitior | + | 0.9216 | 92.16% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.6203 | 62.03% |
| P-glycoprotein inhibitior | - | 0.8913 | 89.13% |
| P-glycoprotein substrate | - | 0.8471 | 84.71% |
| CYP3A4 substrate | - | 0.5615 | 56.15% |
| CYP2C9 substrate | + | 0.6200 | 62.00% |
| CYP2D6 substrate | - | 0.9036 | 90.36% |
| CYP3A4 inhibition | - | 0.9337 | 93.37% |
| CYP2C9 inhibition | - | 0.8629 | 86.29% |
| CYP2C19 inhibition | - | 0.9374 | 93.74% |
| CYP2D6 inhibition | - | 0.9281 | 92.81% |
| CYP1A2 inhibition | - | 0.9259 | 92.59% |
| CYP2C8 inhibition | - | 0.8190 | 81.90% |
| CYP inhibitory promiscuity | - | 0.8722 | 87.22% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.6458 | 64.58% |
| Carcinogenicity (trinary) | Non-required | 0.7284 | 72.84% |
| Eye corrosion | + | 0.8485 | 84.85% |
| Eye irritation | - | 0.6251 | 62.51% |
| Skin irritation | + | 0.8206 | 82.06% |
| Skin corrosion | + | 0.5313 | 53.13% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7958 | 79.58% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.5853 | 58.53% |
| skin sensitisation | + | 0.6710 | 67.10% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | - | 0.8222 | 82.22% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.7207 | 72.07% |
| Acute Oral Toxicity (c) | III | 0.9256 | 92.56% |
| Estrogen receptor binding | + | 0.6346 | 63.46% |
| Androgen receptor binding | - | 0.6344 | 63.44% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | - | 0.5103 | 51.03% |
| Aromatase binding | + | 0.5312 | 53.12% |
| PPAR gamma | + | 0.5903 | 59.03% |
| Honey bee toxicity | - | 0.8738 | 87.38% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.7600 | 76.00% |
| Fish aquatic toxicity | + | 0.9474 | 94.74% |
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 | 91.41% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.10% | 96.09% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 90.87% | 97.64% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.54% | 90.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.09% | 99.17% |
| CHEMBL236 | P41143 | Delta opioid receptor | 84.71% | 99.35% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 83.62% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.58% | 93.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.63% | 96.47% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.00% | 91.19% |
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 | 162930372 |
| LOTUS | LTS0086358 |
| wikiData | Q105166715 |