3,5,7,9-Tetramethyldodec-3-en-2-one
| Internal ID | 56cf6e5f-eea4-4c8f-a35b-71ea68896455 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Acyclic monoterpenoids |
| IUPAC Name | 3,5,7,9-tetramethyldodec-3-en-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H30O/c1-7-8-12(2)9-13(3)10-14(4)11-15(5)16(6)17/h11-14H,7-10H2,1-6H3 |
| InChI Key | XPHNFQXXNWDWHE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H30O |
| Molecular Weight | 238.41 g/mol |
| Exact Mass | 238.229665576 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 5.70 |
| Atomic LogP (AlogP) | 5.01 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9949 | 99.49% |
| Caco-2 | + | 0.9276 | 92.76% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Nucleus | 0.3211 | 32.11% |
| OATP2B1 inhibitior | - | 0.8533 | 85.33% |
| OATP1B1 inhibitior | + | 0.8972 | 89.72% |
| OATP1B3 inhibitior | + | 0.9461 | 94.61% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.6333 | 63.33% |
| P-glycoprotein inhibitior | - | 0.8719 | 87.19% |
| P-glycoprotein substrate | - | 0.8584 | 85.84% |
| CYP3A4 substrate | - | 0.5869 | 58.69% |
| CYP2C9 substrate | - | 0.8078 | 80.78% |
| CYP2D6 substrate | - | 0.8631 | 86.31% |
| CYP3A4 inhibition | - | 0.9675 | 96.75% |
| CYP2C9 inhibition | - | 0.9128 | 91.28% |
| CYP2C19 inhibition | - | 0.9158 | 91.58% |
| CYP2D6 inhibition | - | 0.9414 | 94.14% |
| CYP1A2 inhibition | + | 0.5774 | 57.74% |
| CYP2C8 inhibition | - | 0.9597 | 95.97% |
| CYP inhibitory promiscuity | - | 0.5456 | 54.56% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5900 | 59.00% |
| Carcinogenicity (trinary) | Non-required | 0.5674 | 56.74% |
| Eye corrosion | + | 0.6789 | 67.89% |
| Eye irritation | - | 0.6042 | 60.42% |
| Skin irritation | + | 0.7902 | 79.02% |
| Skin corrosion | - | 0.9408 | 94.08% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6528 | 65.28% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.6500 | 65.00% |
| skin sensitisation | + | 0.9500 | 95.00% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.9889 | 98.89% |
| Mitochondrial toxicity | - | 0.8375 | 83.75% |
| Nephrotoxicity | + | 0.6399 | 63.99% |
| Acute Oral Toxicity (c) | III | 0.6556 | 65.56% |
| Estrogen receptor binding | - | 0.7079 | 70.79% |
| Androgen receptor binding | - | 0.8320 | 83.20% |
| Thyroid receptor binding | - | 0.5223 | 52.23% |
| Glucocorticoid receptor binding | - | 0.8465 | 84.65% |
| Aromatase binding | - | 0.7534 | 75.34% |
| PPAR gamma | - | 0.7574 | 75.74% |
| Honey bee toxicity | - | 0.9296 | 92.96% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | + | 0.9713 | 97.13% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 95.10% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.74% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.97% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.86% | 93.56% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 86.32% | 97.21% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.28% | 91.11% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.57% | 96.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.20% | 91.19% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 84.28% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.48% | 97.25% |
| CHEMBL236 | P41143 | Delta opioid receptor | 83.03% | 99.35% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.87% | 90.71% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 82.11% | 92.29% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.84% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 85167547 |
| LOTUS | LTS0238494 |
| wikiData | Q105338358 |