2,6,11,15-Tetramethylhexadeca-2,10,14-trien-8-one
| Internal ID | 0bf80527-0ffd-413d-af33-c3b69ec5d3a0 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Acyclic diterpenoids |
| IUPAC Name | 2,6,11,15-tetramethylhexadeca-2,10,14-trien-8-one |
| SMILES (Canonical) | CC(CCC=C(C)C)CC(=O)CC=C(C)CCC=C(C)C |
| SMILES (Isomeric) | CC(CCC=C(C)C)CC(=O)CC=C(C)CCC=C(C)C |
| InChI | InChI=1S/C20H34O/c1-16(2)9-7-11-18(5)13-14-20(21)15-19(6)12-8-10-17(3)4/h9-10,13,19H,7-8,11-12,14-15H2,1-6H3 |
| InChI Key | LVZLAARESFDIRD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H34O |
| Molecular Weight | 290.50 g/mol |
| Exact Mass | 290.260965704 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 6.60 |
| Atomic LogP (AlogP) | 6.41 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9927 | 99.27% |
| Caco-2 | + | 0.9003 | 90.03% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Nucleus | 0.4369 | 43.69% |
| OATP2B1 inhibitior | - | 0.8562 | 85.62% |
| OATP1B1 inhibitior | + | 0.9365 | 93.65% |
| OATP1B3 inhibitior | + | 0.9376 | 93.76% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.8092 | 80.92% |
| P-glycoprotein inhibitior | - | 0.6765 | 67.65% |
| P-glycoprotein substrate | - | 0.9023 | 90.23% |
| CYP3A4 substrate | - | 0.5553 | 55.53% |
| CYP2C9 substrate | - | 0.8012 | 80.12% |
| CYP2D6 substrate | - | 0.7855 | 78.55% |
| 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 | - | 0.9809 | 98.09% |
| 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 | - | 0.7293 | 72.93% |
| Skin irritation | + | 0.8176 | 81.76% |
| Skin corrosion | - | 0.9611 | 96.11% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8075 | 80.75% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | - | 0.5100 | 51.00% |
| skin sensitisation | + | 0.9472 | 94.72% |
| Respiratory toxicity | - | 0.8556 | 85.56% |
| Reproductive toxicity | - | 0.9889 | 98.89% |
| Mitochondrial toxicity | - | 0.9625 | 96.25% |
| Nephrotoxicity | + | 0.7813 | 78.13% |
| Acute Oral Toxicity (c) | III | 0.8221 | 82.21% |
| Estrogen receptor binding | - | 0.7189 | 71.89% |
| Androgen receptor binding | - | 0.6831 | 68.31% |
| Thyroid receptor binding | + | 0.5385 | 53.85% |
| Glucocorticoid receptor binding | - | 0.7581 | 75.81% |
| Aromatase binding | - | 0.7810 | 78.10% |
| PPAR gamma | + | 0.6774 | 67.74% |
| Honey bee toxicity | - | 0.8893 | 88.93% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| 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 | 92.34% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.14% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.76% | 94.73% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 85.53% | 92.08% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.46% | 99.17% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.18% | 90.17% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.54% | 89.34% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.05% | 96.47% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.42% | 94.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.33% | 93.56% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.21% | 97.21% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.15% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162911699 |
| LOTUS | LTS0210276 |
| wikiData | Q105158151 |