1,1,1-Trichloro-4-hydroxy-11-methyldodeca-3,5,7,9-tetraen-2-one
| Internal ID | 3dabfc2a-0ad4-4ae3-97ea-d1b2cd5439c4 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Alpha,beta-unsaturated ketones > Enones |
| IUPAC Name | 1,1,1-trichloro-4-hydroxy-11-methyldodeca-3,5,7,9-tetraen-2-one |
| SMILES (Canonical) | CC(C)C=CC=CC=CC(=CC(=O)C(Cl)(Cl)Cl)O |
| SMILES (Isomeric) | CC(C)C=CC=CC=CC(=CC(=O)C(Cl)(Cl)Cl)O |
| InChI | InChI=1S/C13H15Cl3O2/c1-10(2)7-5-3-4-6-8-11(17)9-12(18)13(14,15)16/h3-10,17H,1-2H3 |
| InChI Key | AMLVEWQRORIQBK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H15Cl3O2 |
| Molecular Weight | 309.60 g/mol |
| Exact Mass | 308.013763 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 4.69 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9942 | 99.42% |
| Caco-2 | + | 0.8497 | 84.97% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8374 | 83.74% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8987 | 89.87% |
| OATP1B3 inhibitior | + | 0.9602 | 96.02% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.5818 | 58.18% |
| P-glycoprotein inhibitior | - | 0.9604 | 96.04% |
| P-glycoprotein substrate | - | 0.9391 | 93.91% |
| CYP3A4 substrate | - | 0.5777 | 57.77% |
| CYP2C9 substrate | - | 0.8021 | 80.21% |
| CYP2D6 substrate | - | 0.8847 | 88.47% |
| CYP3A4 inhibition | - | 0.9292 | 92.92% |
| CYP2C9 inhibition | - | 0.7985 | 79.85% |
| CYP2C19 inhibition | + | 0.6080 | 60.80% |
| CYP2D6 inhibition | - | 0.9179 | 91.79% |
| CYP1A2 inhibition | - | 0.8348 | 83.48% |
| CYP2C8 inhibition | - | 0.9642 | 96.42% |
| CYP inhibitory promiscuity | - | 0.8587 | 85.87% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | + | 0.7031 | 70.31% |
| Carcinogenicity (trinary) | Non-required | 0.6680 | 66.80% |
| Eye corrosion | + | 0.8929 | 89.29% |
| Eye irritation | - | 0.4930 | 49.30% |
| Skin irritation | + | 0.7986 | 79.86% |
| Skin corrosion | + | 0.9324 | 93.24% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5989 | 59.89% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.7500 | 75.00% |
| skin sensitisation | + | 0.6456 | 64.56% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | - | 0.7995 | 79.95% |
| Mitochondrial toxicity | - | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.5779 | 57.79% |
| Acute Oral Toxicity (c) | III | 0.6828 | 68.28% |
| Estrogen receptor binding | + | 0.7157 | 71.57% |
| Androgen receptor binding | - | 0.4819 | 48.19% |
| Thyroid receptor binding | + | 0.5800 | 58.00% |
| Glucocorticoid receptor binding | - | 0.6220 | 62.20% |
| Aromatase binding | + | 0.7433 | 74.33% |
| PPAR gamma | + | 0.6635 | 66.35% |
| Honey bee toxicity | - | 0.9055 | 90.55% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7205 | 72.05% |
| Fish aquatic toxicity | + | 0.7578 | 75.78% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.57% | 94.45% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 88.16% | 92.51% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.74% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.89% | 96.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 85605207 |
| LOTUS | LTS0144298 |
| wikiData | Q103816244 |