2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]cyclohexa-2,5-diene-1,4-dione
| Internal ID | e211d3ca-7faf-485b-b1ba-0889cdfd9a57 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | 2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]cyclohexa-2,5-diene-1,4-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H36O2/c1-20(2)9-6-10-21(3)11-7-12-22(4)13-8-14-23(5)15-16-24-19-25(27)17-18-26(24)28/h9,11,13,15,17-19H,6-8,10,12,14,16H2,1-5H3/b21-11+,22-13+,23-15+ |
| InChI Key | FTQDYUVYWGKMPO-FPFQZNTGSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C26H36O2 |
| Molecular Weight | 380.60 g/mol |
| Exact Mass | 380.271530387 g/mol |
| Topological Polar Surface Area (TPSA) | 34.10 Ų |
| XlogP | 7.50 |
| Atomic LogP (AlogP) | 7.16 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 11 |
| SCHEMBL6495361 |
![2D Structure of 2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]cyclohexa-2,5-diene-1,4-dione](https://plantaedb.com/storage/docs/compounds/2023/11/2-2e6e10e-371115-tetramethylhexadeca-261014-tetraenylcyclohexa-25-diene-14-dione.jpg "2D Structure of 2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]cyclohexa-2,5-diene-1,4-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9964 | 99.64% |
| Caco-2 | + | 0.6663 | 66.63% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7497 | 74.97% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9280 | 92.80% |
| OATP1B3 inhibitior | + | 0.8997 | 89.97% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.9391 | 93.91% |
| P-glycoprotein inhibitior | + | 0.8778 | 87.78% |
| P-glycoprotein substrate | - | 0.9099 | 90.99% |
| CYP3A4 substrate | - | 0.5332 | 53.32% |
| CYP2C9 substrate | - | 0.7939 | 79.39% |
| CYP2D6 substrate | - | 0.8646 | 86.46% |
| CYP3A4 inhibition | - | 0.9101 | 91.01% |
| CYP2C9 inhibition | - | 0.6945 | 69.45% |
| CYP2C19 inhibition | - | 0.6987 | 69.87% |
| CYP2D6 inhibition | - | 0.8932 | 89.32% |
| CYP1A2 inhibition | - | 0.5676 | 56.76% |
| CYP2C8 inhibition | - | 0.9559 | 95.59% |
| CYP inhibitory promiscuity | - | 0.7179 | 71.79% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7900 | 79.00% |
| Carcinogenicity (trinary) | Non-required | 0.6061 | 60.61% |
| Eye corrosion | - | 0.8994 | 89.94% |
| Eye irritation | - | 0.9088 | 90.88% |
| Skin irritation | + | 0.5993 | 59.93% |
| Skin corrosion | - | 0.9621 | 96.21% |
| Ames mutagenesis | - | 0.6454 | 64.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9046 | 90.46% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.5074 | 50.74% |
| skin sensitisation | + | 0.8567 | 85.67% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | - | 0.6053 | 60.53% |
| Mitochondrial toxicity | - | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.4662 | 46.62% |
| Acute Oral Toxicity (c) | III | 0.5759 | 57.59% |
| Estrogen receptor binding | - | 0.4747 | 47.47% |
| Androgen receptor binding | - | 0.5415 | 54.15% |
| Thyroid receptor binding | + | 0.6505 | 65.05% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | + | 0.5544 | 55.44% |
| PPAR gamma | + | 0.7050 | 70.50% |
| Honey bee toxicity | - | 0.9181 | 91.81% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9929 | 99.29% |
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 | 95.12% | 92.08% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.87% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.14% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.82% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.98% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.52% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.88% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11003412 |
| LOTUS | LTS0097767 |
| wikiData | Q105001203 |