(E)-3,7,11-trimethyl-6,10-dodecadienoic acid
| Internal ID | 29a940e1-0157-4208-825e-c1c4e583dce3 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (6E)-3,7,11-trimethyldodeca-6,10-dienoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H26O2/c1-12(2)7-5-8-13(3)9-6-10-14(4)11-15(16)17/h7,9,14H,5-6,8,10-11H2,1-4H3,(H,16,17)/b13-9+ |
| InChI Key | HDAQPCUHLCPEHS-UKTHLTGXSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H26O2 |
| Molecular Weight | 238.37 g/mol |
| Exact Mass | 238.193280068 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 4.57 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 8 |
| SCHEMBL1716800 |
| HDAQPCUHLCPEHS-UKTHLTGXSA-N |
| (E)-3,7,11-trimethyl-6,10-dodecadienoic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9894 | 98.94% |
| Caco-2 | + | 0.8246 | 82.46% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5030 | 50.30% |
| OATP2B1 inhibitior | - | 0.8526 | 85.26% |
| OATP1B1 inhibitior | + | 0.9363 | 93.63% |
| OATP1B3 inhibitior | + | 0.8454 | 84.54% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.5062 | 50.62% |
| P-glycoprotein inhibitior | - | 0.9620 | 96.20% |
| P-glycoprotein substrate | - | 0.9144 | 91.44% |
| CYP3A4 substrate | - | 0.5798 | 57.98% |
| CYP2C9 substrate | + | 0.6882 | 68.82% |
| CYP2D6 substrate | - | 0.8899 | 88.99% |
| CYP3A4 inhibition | - | 0.9417 | 94.17% |
| CYP2C9 inhibition | - | 0.8915 | 89.15% |
| CYP2C19 inhibition | - | 0.9206 | 92.06% |
| CYP2D6 inhibition | - | 0.9546 | 95.46% |
| CYP1A2 inhibition | - | 0.6289 | 62.89% |
| CYP2C8 inhibition | - | 0.9883 | 98.83% |
| CYP inhibitory promiscuity | - | 0.9105 | 91.05% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6415 | 64.15% |
| Carcinogenicity (trinary) | Non-required | 0.7245 | 72.45% |
| Eye corrosion | + | 0.6463 | 64.63% |
| Eye irritation | - | 0.5367 | 53.67% |
| Skin irritation | + | 0.7641 | 76.41% |
| Skin corrosion | - | 0.9625 | 96.25% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4915 | 49.15% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.5600 | 56.00% |
| skin sensitisation | + | 0.7593 | 75.93% |
| Respiratory toxicity | - | 0.7889 | 78.89% |
| Reproductive toxicity | - | 0.6828 | 68.28% |
| Mitochondrial toxicity | - | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.6200 | 62.00% |
| Acute Oral Toxicity (c) | III | 0.7226 | 72.26% |
| Estrogen receptor binding | - | 0.8804 | 88.04% |
| Androgen receptor binding | - | 0.7919 | 79.19% |
| Thyroid receptor binding | - | 0.6527 | 65.27% |
| Glucocorticoid receptor binding | - | 0.7150 | 71.50% |
| Aromatase binding | - | 0.7405 | 74.05% |
| PPAR gamma | + | 0.5289 | 52.89% |
| Honey bee toxicity | - | 0.8988 | 89.88% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | + | 0.9641 | 96.41% |
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 | 95.44% | 98.95% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 93.31% | 92.08% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.04% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.36% | 90.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.83% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.64% | 94.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.72% | 93.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.98% | 90.71% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.24% | 96.47% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.04% | 94.73% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.75% | 89.34% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.73% | 96.00% |
| CHEMBL3776 | Q14790 | Caspase-8 | 80.97% | 97.06% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.55% | 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 | 10105638 |
| LOTUS | LTS0059587 |
| wikiData | Q77520393 |