4-Hydroxy-11-methyldodeca-3,5,7,9-tetraen-2-one
| Internal ID | 739ffc99-96c7-4bbf-8221-879778e70196 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Alpha,beta-unsaturated ketones > Enones |
| IUPAC Name | 4-hydroxy-11-methyldodeca-3,5,7,9-tetraen-2-one |
| SMILES (Canonical) | CC(C)C=CC=CC=CC(=CC(=O)C)O |
| SMILES (Isomeric) | CC(C)C=CC=CC=CC(=CC(=O)C)O |
| InChI | InChI=1S/C13H18O2/c1-11(2)8-6-4-5-7-9-13(15)10-12(3)14/h4-11,15H,1-3H3 |
| InChI Key | IRCXTHZTJSCJGT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H18O2 |
| Molecular Weight | 206.28 g/mol |
| Exact Mass | 206.130679813 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 3.34 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9946 | 99.46% |
| Caco-2 | + | 0.9499 | 94.99% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6860 | 68.60% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9325 | 93.25% |
| OATP1B3 inhibitior | + | 0.9669 | 96.69% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.6012 | 60.12% |
| P-glycoprotein inhibitior | - | 0.9723 | 97.23% |
| P-glycoprotein substrate | - | 0.9459 | 94.59% |
| CYP3A4 substrate | - | 0.6423 | 64.23% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8833 | 88.33% |
| CYP3A4 inhibition | - | 0.9271 | 92.71% |
| CYP2C9 inhibition | - | 0.9107 | 91.07% |
| CYP2C19 inhibition | - | 0.8637 | 86.37% |
| CYP2D6 inhibition | - | 0.9464 | 94.64% |
| CYP1A2 inhibition | - | 0.8707 | 87.07% |
| CYP2C8 inhibition | - | 0.9750 | 97.50% |
| CYP inhibitory promiscuity | - | 0.8355 | 83.55% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | + | 0.6800 | 68.00% |
| Carcinogenicity (trinary) | Non-required | 0.6337 | 63.37% |
| Eye corrosion | + | 0.9564 | 95.64% |
| Eye irritation | + | 0.8914 | 89.14% |
| Skin irritation | + | 0.8251 | 82.51% |
| Skin corrosion | + | 0.6058 | 60.58% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6462 | 64.62% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.6250 | 62.50% |
| skin sensitisation | - | 0.5576 | 55.76% |
| Respiratory toxicity | - | 0.6778 | 67.78% |
| Reproductive toxicity | - | 0.9333 | 93.33% |
| Mitochondrial toxicity | - | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.5165 | 51.65% |
| Acute Oral Toxicity (c) | III | 0.7735 | 77.35% |
| Estrogen receptor binding | - | 0.6541 | 65.41% |
| Androgen receptor binding | - | 0.6153 | 61.53% |
| Thyroid receptor binding | - | 0.6159 | 61.59% |
| Glucocorticoid receptor binding | - | 0.7483 | 74.83% |
| Aromatase binding | - | 0.5074 | 50.74% |
| PPAR gamma | - | 0.6012 | 60.12% |
| Honey bee toxicity | - | 0.9214 | 92.14% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.8300 | 83.00% |
| Fish aquatic toxicity | - | 0.5183 | 51.83% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.06% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.88% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.85% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.49% | 98.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.80% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163003832 |
| LOTUS | LTS0050401 |
| wikiData | Q105118778 |