(6E,10R,11E,13Z)-10-ethoxy-2,6,10,14-tetramethylhexadeca-2,6,11,13,15-pentaen-4-one
| Internal ID | ffcb4dab-c36a-4604-956e-a80aea13adf0 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (6E,10R,11E,13Z)-10-ethoxy-2,6,10,14-tetramethylhexadeca-2,6,11,13,15-pentaen-4-one |
| SMILES (Canonical) | CCOC(C)(CCC=C(C)CC(=O)C=C(C)C)C=CC=C(C)C=C |
| SMILES (Isomeric) | CCO[C@](C)(CC/C=C(\C)/CC(=O)C=C(C)C)/C=C/C=C(/C)\C=C |
| InChI | InChI=1S/C22H34O2/c1-8-19(5)12-10-14-22(7,24-9-2)15-11-13-20(6)17-21(23)16-18(3)4/h8,10,12-14,16H,1,9,11,15,17H2,2-7H3/b14-10+,19-12-,20-13+/t22-/m0/s1 |
| InChI Key | AZJSAFAWMUUZHG-FBPBFFBQSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C22H34O2 |
| Molecular Weight | 330.50 g/mol |
| Exact Mass | 330.255880323 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 6.20 |
| Atomic LogP (AlogP) | 6.12 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9958 | 99.58% |
| Caco-2 | + | 0.6888 | 68.88% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6465 | 64.65% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9013 | 90.13% |
| OATP1B3 inhibitior | + | 0.9289 | 92.89% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.7922 | 79.22% |
| P-glycoprotein inhibitior | - | 0.5772 | 57.72% |
| P-glycoprotein substrate | - | 0.7046 | 70.46% |
| CYP3A4 substrate | + | 0.6211 | 62.11% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8617 | 86.17% |
| CYP3A4 inhibition | - | 0.8439 | 84.39% |
| CYP2C9 inhibition | - | 0.8390 | 83.90% |
| CYP2C19 inhibition | - | 0.7639 | 76.39% |
| CYP2D6 inhibition | - | 0.9113 | 91.13% |
| CYP1A2 inhibition | - | 0.6110 | 61.10% |
| CYP2C8 inhibition | - | 0.7631 | 76.31% |
| CYP inhibitory promiscuity | - | 0.6303 | 63.03% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5900 | 59.00% |
| Carcinogenicity (trinary) | Warning | 0.4822 | 48.22% |
| Eye corrosion | - | 0.6375 | 63.75% |
| Eye irritation | - | 0.7628 | 76.28% |
| Skin irritation | - | 0.5258 | 52.58% |
| Skin corrosion | - | 0.9923 | 99.23% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9067 | 90.67% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | + | 0.6870 | 68.70% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | - | 0.9556 | 95.56% |
| Mitochondrial toxicity | - | 0.9125 | 91.25% |
| Nephrotoxicity | + | 0.6886 | 68.86% |
| Acute Oral Toxicity (c) | III | 0.8167 | 81.67% |
| Estrogen receptor binding | - | 0.5000 | 50.00% |
| Androgen receptor binding | - | 0.7567 | 75.67% |
| Thyroid receptor binding | + | 0.6457 | 64.57% |
| Glucocorticoid receptor binding | + | 0.5849 | 58.49% |
| Aromatase binding | + | 0.5690 | 56.90% |
| PPAR gamma | + | 0.7502 | 75.02% |
| Honey bee toxicity | - | 0.7171 | 71.71% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9784 | 97.84% |
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 |
|---|---|---|---|---|
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 92.44% | 89.34% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.82% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.47% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.32% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.12% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.11% | 94.73% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 88.14% | 94.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.83% | 96.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.46% | 97.21% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 81.98% | 100.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.90% | 96.90% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 80.96% | 82.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.80% | 90.71% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 80.74% | 95.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162991962 |
| LOTUS | LTS0254828 |
| wikiData | Q104921722 |