4-Hydroxy-11-methyltrideca-3,5,7,9-tetraen-2-one
| Internal ID | fa0d5bc4-7832-4954-8c7b-23ec509b871f |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Alpha,beta-unsaturated ketones > Enones |
| IUPAC Name | 4-hydroxy-11-methyltrideca-3,5,7,9-tetraen-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H20O2/c1-4-12(2)9-7-5-6-8-10-14(16)11-13(3)15/h5-12,16H,4H2,1-3H3 |
| InChI Key | MREIRTWZXYCJLD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H20O2 |
| Molecular Weight | 220.31 g/mol |
| Exact Mass | 220.146329876 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 3.73 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9950 | 99.50% |
| Caco-2 | + | 0.9494 | 94.94% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.4790 | 47.90% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8735 | 87.35% |
| OATP1B3 inhibitior | + | 0.9553 | 95.53% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | + | 0.5951 | 59.51% |
| P-glycoprotein inhibitior | - | 0.9694 | 96.94% |
| P-glycoprotein substrate | - | 0.9150 | 91.50% |
| CYP3A4 substrate | - | 0.6191 | 61.91% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8745 | 87.45% |
| CYP3A4 inhibition | - | 0.9326 | 93.26% |
| CYP2C9 inhibition | - | 0.9121 | 91.21% |
| CYP2C19 inhibition | - | 0.8410 | 84.10% |
| CYP2D6 inhibition | - | 0.9106 | 91.06% |
| CYP1A2 inhibition | - | 0.7863 | 78.63% |
| CYP2C8 inhibition | - | 0.9335 | 93.35% |
| CYP inhibitory promiscuity | - | 0.7426 | 74.26% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | + | 0.6500 | 65.00% |
| Carcinogenicity (trinary) | Non-required | 0.5333 | 53.33% |
| Eye corrosion | + | 0.8323 | 83.23% |
| Eye irritation | + | 0.5296 | 52.96% |
| Skin irritation | + | 0.7605 | 76.05% |
| Skin corrosion | - | 0.6336 | 63.36% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4501 | 45.01% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | + | 0.7376 | 73.76% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.8556 | 85.56% |
| Mitochondrial toxicity | - | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.5937 | 59.37% |
| Acute Oral Toxicity (c) | III | 0.8168 | 81.68% |
| Estrogen receptor binding | - | 0.5843 | 58.43% |
| Androgen receptor binding | - | 0.5863 | 58.63% |
| Thyroid receptor binding | - | 0.6001 | 60.01% |
| Glucocorticoid receptor binding | - | 0.7900 | 79.00% |
| Aromatase binding | + | 0.5446 | 54.46% |
| PPAR gamma | - | 0.5545 | 55.45% |
| Honey bee toxicity | - | 0.9185 | 91.85% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.8300 | 83.00% |
| Fish aquatic toxicity | + | 0.6568 | 65.68% |
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 | 93.56% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.12% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.64% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.41% | 94.45% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.86% | 96.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.59% | 90.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.64% | 93.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.50% | 99.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 162987297 |
| LOTUS | LTS0126485 |
| wikiData | Q105170517 |