5,7-Dimethyldeca-2,6,8-trien-4-one
| Internal ID | f6cb7552-82d7-4756-8c31-d7c54495a65c |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Alpha,beta-unsaturated ketones > Enones |
| IUPAC Name | 5,7-dimethyldeca-2,6,8-trien-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H18O/c1-5-7-10(3)9-11(4)12(13)8-6-2/h5-9,11H,1-4H3 |
| InChI Key | OFWGUFXBLWMHQC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H18O |
| Molecular Weight | 178.27 g/mol |
| Exact Mass | 178.135765193 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 3.29 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9943 | 99.43% |
| Caco-2 | + | 0.8574 | 85.74% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.4398 | 43.98% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9311 | 93.11% |
| OATP1B3 inhibitior | + | 0.9624 | 96.24% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.7642 | 76.42% |
| P-glycoprotein inhibitior | - | 0.9742 | 97.42% |
| P-glycoprotein substrate | - | 0.9542 | 95.42% |
| CYP3A4 substrate | - | 0.6498 | 64.98% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8847 | 88.47% |
| CYP3A4 inhibition | - | 0.9338 | 93.38% |
| CYP2C9 inhibition | - | 0.9360 | 93.60% |
| CYP2C19 inhibition | - | 0.8456 | 84.56% |
| CYP2D6 inhibition | - | 0.9333 | 93.33% |
| CYP1A2 inhibition | - | 0.8225 | 82.25% |
| CYP2C8 inhibition | - | 0.9881 | 98.81% |
| CYP inhibitory promiscuity | - | 0.6535 | 65.35% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.6383 | 63.83% |
| Carcinogenicity (trinary) | Non-required | 0.5260 | 52.60% |
| Eye corrosion | + | 0.9502 | 95.02% |
| Eye irritation | + | 0.6554 | 65.54% |
| Skin irritation | + | 0.8973 | 89.73% |
| Skin corrosion | + | 0.7292 | 72.92% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5835 | 58.35% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | - | 0.5177 | 51.77% |
| skin sensitisation | + | 0.9416 | 94.16% |
| Respiratory toxicity | - | 0.7111 | 71.11% |
| Reproductive toxicity | - | 0.9222 | 92.22% |
| Mitochondrial toxicity | - | 0.9750 | 97.50% |
| Nephrotoxicity | + | 0.5687 | 56.87% |
| Acute Oral Toxicity (c) | III | 0.7463 | 74.63% |
| Estrogen receptor binding | - | 0.8553 | 85.53% |
| Androgen receptor binding | - | 0.8388 | 83.88% |
| Thyroid receptor binding | - | 0.7988 | 79.88% |
| Glucocorticoid receptor binding | - | 0.8870 | 88.70% |
| Aromatase binding | - | 0.7645 | 76.45% |
| PPAR gamma | - | 0.8724 | 87.24% |
| Honey bee toxicity | - | 0.8684 | 86.84% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.8300 | 83.00% |
| Fish aquatic toxicity | - | 0.5000 | 50.00% |
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 | 88.12% | 96.09% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.04% | 97.21% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 85697160 |
| LOTUS | LTS0028798 |
| wikiData | Q105191433 |