2,6,10,14-Tetramethyl-7-(3-methylpent-4-enyl)pentadeca-5,9-diene
| Internal ID | 02634d7a-06eb-40c4-a598-0c0f0a9e1f7c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids |
| IUPAC Name | 2,6,10,14-tetramethyl-7-(3-methylpent-4-enyl)pentadeca-5,9-diene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H46/c1-9-22(6)16-18-25(24(8)15-11-13-21(4)5)19-17-23(7)14-10-12-20(2)3/h9,15,17,20-22,25H,1,10-14,16,18-19H2,2-8H3 |
| InChI Key | XZZXYRIDRYGHIR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H46 |
| Molecular Weight | 346.60 g/mol |
| Exact Mass | 346.359951467 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 10.50 |
| Atomic LogP (AlogP) | 8.75 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 14 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9860 | 98.60% |
| Caco-2 | + | 0.6707 | 67.07% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Nucleus | 0.6326 | 63.26% |
| OATP2B1 inhibitior | - | 0.8568 | 85.68% |
| OATP1B1 inhibitior | + | 0.9068 | 90.68% |
| OATP1B3 inhibitior | + | 0.9322 | 93.22% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.8050 | 80.50% |
| P-glycoprotein inhibitior | - | 0.5477 | 54.77% |
| P-glycoprotein substrate | - | 0.6928 | 69.28% |
| CYP3A4 substrate | + | 0.5254 | 52.54% |
| CYP2C9 substrate | - | 0.8110 | 81.10% |
| CYP2D6 substrate | - | 0.7415 | 74.15% |
| CYP3A4 inhibition | - | 0.9627 | 96.27% |
| CYP2C9 inhibition | - | 0.8903 | 89.03% |
| CYP2C19 inhibition | - | 0.8891 | 88.91% |
| CYP2D6 inhibition | - | 0.9474 | 94.74% |
| CYP1A2 inhibition | - | 0.7161 | 71.61% |
| CYP2C8 inhibition | - | 0.8634 | 86.34% |
| CYP inhibitory promiscuity | - | 0.7252 | 72.52% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5600 | 56.00% |
| Carcinogenicity (trinary) | Warning | 0.4862 | 48.62% |
| Eye corrosion | + | 0.7167 | 71.67% |
| Eye irritation | - | 0.8893 | 88.93% |
| Skin irritation | + | 0.8426 | 84.26% |
| Skin corrosion | - | 0.9833 | 98.33% |
| Ames mutagenesis | - | 0.6954 | 69.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6943 | 69.43% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | + | 0.9235 | 92.35% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | - | 0.9778 | 97.78% |
| Mitochondrial toxicity | - | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.7064 | 70.64% |
| Acute Oral Toxicity (c) | III | 0.9077 | 90.77% |
| Estrogen receptor binding | + | 0.6035 | 60.35% |
| Androgen receptor binding | - | 0.8444 | 84.44% |
| Thyroid receptor binding | + | 0.6521 | 65.21% |
| Glucocorticoid receptor binding | + | 0.5903 | 59.03% |
| Aromatase binding | - | 0.5510 | 55.10% |
| PPAR gamma | + | 0.5843 | 58.43% |
| Honey bee toxicity | - | 0.8463 | 84.63% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9962 | 99.62% |
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 | 92.01% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.91% | 96.09% |
| CHEMBL203 | P00533 | Epidermal growth factor receptor erbB1 | 87.05% | 97.34% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 85.56% | 87.45% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 85.50% | 93.31% |
| CHEMBL283 | P08254 | Matrix metalloproteinase 3 | 85.25% | 97.29% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.83% | 93.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.59% | 94.73% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 81.15% | 97.29% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.75% | 97.21% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.59% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.32% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73176302 |
| LOTUS | LTS0026712 |
| wikiData | Q105345273 |