3,7,11,15-Tetramethylhexadeca-2,4,10,14-tetraene
| Internal ID | e61a7329-22bc-4238-a73c-bd0c8a8ccb84 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 3,7,11,15-tetramethylhexadeca-2,4,10,14-tetraene |
| SMILES (Canonical) | CC=C(C)C=CCC(C)CCC=C(C)CCC=C(C)C |
| SMILES (Isomeric) | CC=C(C)C=CCC(C)CCC=C(C)CCC=C(C)C |
| InChI | InChI=1S/C20H34/c1-7-18(4)12-9-14-20(6)16-10-15-19(5)13-8-11-17(2)3/h7,9,11-12,15,20H,8,10,13-14,16H2,1-6H3 |
| InChI Key | CTWXWPULAJHYOJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H34 |
| Molecular Weight | 274.50 g/mol |
| Exact Mass | 274.266051085 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 8.00 |
| Atomic LogP (AlogP) | 7.01 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9884 | 98.84% |
| Caco-2 | + | 0.9177 | 91.77% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Nucleus | 0.6684 | 66.84% |
| OATP2B1 inhibitior | - | 0.8554 | 85.54% |
| OATP1B1 inhibitior | + | 0.9100 | 91.00% |
| OATP1B3 inhibitior | + | 0.9380 | 93.80% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.6536 | 65.36% |
| P-glycoprotein inhibitior | - | 0.7764 | 77.64% |
| P-glycoprotein substrate | - | 0.8483 | 84.83% |
| CYP3A4 substrate | - | 0.5167 | 51.67% |
| CYP2C9 substrate | - | 0.8164 | 81.64% |
| CYP2D6 substrate | - | 0.7751 | 77.51% |
| CYP3A4 inhibition | - | 0.9716 | 97.16% |
| CYP2C9 inhibition | - | 0.9099 | 90.99% |
| CYP2C19 inhibition | - | 0.9168 | 91.68% |
| CYP2D6 inhibition | - | 0.9491 | 94.91% |
| CYP1A2 inhibition | - | 0.7354 | 73.54% |
| CYP2C8 inhibition | - | 0.9563 | 95.63% |
| CYP inhibitory promiscuity | - | 0.6923 | 69.23% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5700 | 57.00% |
| Carcinogenicity (trinary) | Warning | 0.4712 | 47.12% |
| Eye corrosion | + | 0.7181 | 71.81% |
| Eye irritation | - | 0.7582 | 75.82% |
| Skin irritation | + | 0.8835 | 88.35% |
| Skin corrosion | - | 0.9656 | 96.56% |
| Ames mutagenesis | - | 0.8700 | 87.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9162 | 91.62% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.6725 | 67.25% |
| skin sensitisation | + | 0.9505 | 95.05% |
| Respiratory toxicity | - | 0.7778 | 77.78% |
| Reproductive toxicity | - | 0.9556 | 95.56% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.5541 | 55.41% |
| Acute Oral Toxicity (c) | III | 0.8971 | 89.71% |
| Estrogen receptor binding | - | 0.7677 | 76.77% |
| Androgen receptor binding | - | 0.8309 | 83.09% |
| Thyroid receptor binding | + | 0.6041 | 60.41% |
| Glucocorticoid receptor binding | - | 0.6535 | 65.35% |
| Aromatase binding | - | 0.6615 | 66.15% |
| PPAR gamma | - | 0.5366 | 53.66% |
| Honey bee toxicity | - | 0.8958 | 89.58% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9916 | 99.16% |
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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.42% | 90.17% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 89.98% | 92.08% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.18% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.25% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.15% | 94.73% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 84.95% | 93.10% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.69% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.87% | 99.17% |
| CHEMBL1829 | O15379 | Histone deacetylase 3 | 81.33% | 95.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.01% | 89.34% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.88% | 93.56% |
| CHEMBL203 | P00533 | Epidermal growth factor receptor erbB1 | 80.40% | 97.34% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 85361725 |
| LOTUS | LTS0117169 |
| wikiData | Q104970111 |