11-Ethyl-7,15-dimethyl-3-methylidenehexadeca-1,6,10,14-tetraene
| Internal ID | 42a8470d-d8c5-4a10-a85f-f39100758779 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Acyclic diterpenoids |
| IUPAC Name | 11-ethyl-7,15-dimethyl-3-methylidenehexadeca-1,6,10,14-tetraene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H34/c1-7-19(5)13-10-14-20(6)15-11-17-21(8-2)16-9-12-18(3)4/h7,12,14,17H,1,5,8-11,13,15-16H2,2-4,6H3 |
| InChI Key | JSAPHQWMJSFUEE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H34 |
| Molecular Weight | 286.50 g/mol |
| Exact Mass | 286.266051085 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 8.50 |
| Atomic LogP (AlogP) | 7.32 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9900 | 99.00% |
| Caco-2 | + | 0.8677 | 86.77% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Nucleus | 0.5367 | 53.67% |
| OATP2B1 inhibitior | - | 0.8531 | 85.31% |
| OATP1B1 inhibitior | + | 0.9180 | 91.80% |
| OATP1B3 inhibitior | + | 0.9385 | 93.85% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.5845 | 58.45% |
| P-glycoprotein inhibitior | - | 0.7134 | 71.34% |
| P-glycoprotein substrate | - | 0.8575 | 85.75% |
| CYP3A4 substrate | - | 0.5356 | 53.56% |
| CYP2C9 substrate | - | 0.8209 | 82.09% |
| CYP2D6 substrate | - | 0.7550 | 75.50% |
| CYP3A4 inhibition | - | 0.9582 | 95.82% |
| CYP2C9 inhibition | - | 0.8814 | 88.14% |
| CYP2C19 inhibition | - | 0.8883 | 88.83% |
| CYP2D6 inhibition | - | 0.9363 | 93.63% |
| CYP1A2 inhibition | - | 0.6371 | 63.71% |
| CYP2C8 inhibition | - | 0.8232 | 82.32% |
| CYP inhibitory promiscuity | - | 0.5961 | 59.61% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5700 | 57.00% |
| Carcinogenicity (trinary) | Warning | 0.4711 | 47.11% |
| Eye corrosion | + | 0.7278 | 72.78% |
| Eye irritation | + | 0.7194 | 71.94% |
| Skin irritation | + | 0.7749 | 77.49% |
| Skin corrosion | - | 0.9838 | 98.38% |
| Ames mutagenesis | - | 0.7254 | 72.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7266 | 72.66% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.6375 | 63.75% |
| skin sensitisation | + | 0.9103 | 91.03% |
| Respiratory toxicity | - | 0.9000 | 90.00% |
| Reproductive toxicity | - | 0.9889 | 98.89% |
| Mitochondrial toxicity | - | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.7337 | 73.37% |
| Acute Oral Toxicity (c) | III | 0.8343 | 83.43% |
| Estrogen receptor binding | - | 0.6677 | 66.77% |
| Androgen receptor binding | - | 0.8047 | 80.47% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | - | 0.5885 | 58.85% |
| Aromatase binding | - | 0.5088 | 50.88% |
| PPAR gamma | + | 0.7907 | 79.07% |
| Honey bee toxicity | - | 0.8121 | 81.21% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 94.30% | 92.08% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 88.05% | 83.57% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.21% | 97.21% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.13% | 96.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.86% | 96.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.87% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.75% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.37% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.65% | 99.17% |
| CHEMBL279 | P35968 | Vascular endothelial growth factor receptor 2 | 80.33% | 95.52% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163033125 |
| LOTUS | LTS0191950 |
| wikiData | Q105134229 |