2,6,11,15-Tetramethylhexadeca-2,6,10,14-tetraen-8-one
| Internal ID | f06c17d8-002f-41ae-9614-2e5bb7131715 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Acyclic diterpenoids |
| IUPAC Name | 2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-one |
| SMILES (Canonical) | CC(=CCCC(=CCC(=O)C=C(C)CCC=C(C)C)C)C |
| SMILES (Isomeric) | CC(=CCCC(=CCC(=O)C=C(C)CCC=C(C)C)C)C |
| InChI | InChI=1S/C20H32O/c1-16(2)9-7-11-18(5)13-14-20(21)15-19(6)12-8-10-17(3)4/h9-10,13,15H,7-8,11-12,14H2,1-6H3 |
| InChI Key | IGONHEVHCCPWNE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H32O |
| Molecular Weight | 288.50 g/mol |
| Exact Mass | 288.245315640 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 6.70 |
| Atomic LogP (AlogP) | 6.33 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9927 | 99.27% |
| Caco-2 | + | 0.9115 | 91.15% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Nucleus | 0.4369 | 43.69% |
| OATP2B1 inhibitior | - | 0.8576 | 85.76% |
| OATP1B1 inhibitior | + | 0.9229 | 92.29% |
| OATP1B3 inhibitior | + | 0.9376 | 93.76% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.8412 | 84.12% |
| P-glycoprotein inhibitior | - | 0.6881 | 68.81% |
| P-glycoprotein substrate | - | 0.9704 | 97.04% |
| CYP3A4 substrate | - | 0.5763 | 57.63% |
| CYP2C9 substrate | - | 0.8058 | 80.58% |
| CYP2D6 substrate | - | 0.8550 | 85.50% |
| CYP3A4 inhibition | - | 0.9623 | 96.23% |
| CYP2C9 inhibition | - | 0.9086 | 90.86% |
| CYP2C19 inhibition | - | 0.9062 | 90.62% |
| CYP2D6 inhibition | - | 0.9612 | 96.12% |
| CYP1A2 inhibition | - | 0.5346 | 53.46% |
| CYP2C8 inhibition | - | 0.9745 | 97.45% |
| CYP inhibitory promiscuity | - | 0.7543 | 75.43% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5600 | 56.00% |
| Carcinogenicity (trinary) | Non-required | 0.6029 | 60.29% |
| Eye corrosion | + | 0.6517 | 65.17% |
| Eye irritation | + | 0.5836 | 58.36% |
| Skin irritation | + | 0.8176 | 81.76% |
| Skin corrosion | - | 0.9611 | 96.11% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8205 | 82.05% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | - | 0.5875 | 58.75% |
| skin sensitisation | + | 0.9472 | 94.72% |
| Respiratory toxicity | - | 0.8889 | 88.89% |
| Reproductive toxicity | - | 0.9889 | 98.89% |
| Mitochondrial toxicity | - | 0.9625 | 96.25% |
| Nephrotoxicity | + | 0.6561 | 65.61% |
| Acute Oral Toxicity (c) | III | 0.8221 | 82.21% |
| Estrogen receptor binding | - | 0.5871 | 58.71% |
| Androgen receptor binding | - | 0.6632 | 66.32% |
| Thyroid receptor binding | + | 0.5178 | 51.78% |
| Glucocorticoid receptor binding | - | 0.6016 | 60.16% |
| Aromatase binding | - | 0.5970 | 59.70% |
| PPAR gamma | + | 0.7215 | 72.15% |
| Honey bee toxicity | - | 0.9160 | 91.60% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9240 | 92.40% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.60% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.55% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.41% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.08% | 90.17% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 84.13% | 92.08% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 84.09% | 91.24% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.56% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.23% | 94.45% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.08% | 96.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.16% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163101865 |
| LOTUS | LTS0238416 |
| wikiData | Q105112740 |