3,7,11-Trimethyldodeca-2,4,6,10-tetraene
| Internal ID | 4e7dfb16-22b3-4563-ba40-9502e500f1a2 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 3,7,11-trimethyldodeca-2,4,6,10-tetraene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H24/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,8-10,12H,7,11H2,1-5H3 |
| InChI Key | JEKGHHPMLRLCIW-UHFFFAOYSA-N |
| Popularity | 7 references in papers |
| Molecular Formula | C15H24 |
| Molecular Weight | 204.35 g/mol |
| Exact Mass | 204.187800766 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 6.10 |
| Atomic LogP (AlogP) | 5.20 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| SCHEMBL5271961 |
| 26560-15-6 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9891 | 98.91% |
| Caco-2 | + | 0.9747 | 97.47% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Nucleus | 0.8412 | 84.12% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8716 | 87.16% |
| OATP1B3 inhibitior | + | 0.9203 | 92.03% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.6595 | 65.95% |
| P-glycoprotein inhibitior | - | 0.9783 | 97.83% |
| P-glycoprotein substrate | - | 0.9289 | 92.89% |
| CYP3A4 substrate | - | 0.5677 | 56.77% |
| CYP2C9 substrate | - | 0.8164 | 81.64% |
| CYP2D6 substrate | - | 0.7603 | 76.03% |
| CYP3A4 inhibition | - | 0.9778 | 97.78% |
| CYP2C9 inhibition | - | 0.9299 | 92.99% |
| CYP2C19 inhibition | - | 0.9233 | 92.33% |
| CYP2D6 inhibition | - | 0.9388 | 93.88% |
| CYP1A2 inhibition | - | 0.7903 | 79.03% |
| CYP2C8 inhibition | - | 0.9577 | 95.77% |
| CYP inhibitory promiscuity | - | 0.7109 | 71.09% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5200 | 52.00% |
| Carcinogenicity (trinary) | Warning | 0.4845 | 48.45% |
| Eye corrosion | + | 0.6931 | 69.31% |
| Eye irritation | + | 0.8758 | 87.58% |
| Skin irritation | + | 0.9149 | 91.49% |
| Skin corrosion | - | 0.8551 | 85.51% |
| Ames mutagenesis | - | 0.8500 | 85.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6892 | 68.92% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.6801 | 68.01% |
| skin sensitisation | + | 0.9497 | 94.97% |
| Respiratory toxicity | - | 0.8111 | 81.11% |
| Reproductive toxicity | - | 0.8778 | 87.78% |
| Mitochondrial toxicity | - | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.6745 | 67.45% |
| Acute Oral Toxicity (c) | III | 0.8808 | 88.08% |
| Estrogen receptor binding | - | 0.7964 | 79.64% |
| Androgen receptor binding | - | 0.8895 | 88.95% |
| Thyroid receptor binding | - | 0.5970 | 59.70% |
| Glucocorticoid receptor binding | - | 0.6235 | 62.35% |
| Aromatase binding | - | 0.6528 | 65.28% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.9022 | 90.22% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9451 | 94.51% |
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 |
|---|---|---|---|---|
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 87.03% | 92.08% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.29% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.97% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.97% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.13% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.56% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 53781707 |
| LOTUS | LTS0018645 |
| wikiData | Q105126159 |