16-Chlorohexadeca-7,13,15-trien-9,11-diyn-2-one
| Internal ID | b40374fe-3112-4efb-b638-68312c551233 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Ketones |
| IUPAC Name | 16-chlorohexadeca-7,13,15-trien-9,11-diyn-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H17ClO/c1-16(18)14-12-10-8-6-4-2-3-5-7-9-11-13-15-17/h4,6,9,11,13,15H,8,10,12,14H2,1H3 |
| InChI Key | QIGXBZBQCBMKBS-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H17ClO |
| Molecular Weight | 260.76 g/mol |
| Exact Mass | 260.0967929 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 4.01 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9930 | 99.30% |
| Caco-2 | + | 0.6180 | 61.80% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.3935 | 39.35% |
| OATP2B1 inhibitior | - | 0.8579 | 85.79% |
| OATP1B1 inhibitior | + | 0.8406 | 84.06% |
| OATP1B3 inhibitior | + | 0.9332 | 93.32% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.5923 | 59.23% |
| P-glycoprotein inhibitior | - | 0.8937 | 89.37% |
| P-glycoprotein substrate | - | 0.8732 | 87.32% |
| CYP3A4 substrate | + | 0.5086 | 50.86% |
| CYP2C9 substrate | - | 0.8063 | 80.63% |
| CYP2D6 substrate | - | 0.8237 | 82.37% |
| CYP3A4 inhibition | - | 0.9009 | 90.09% |
| CYP2C9 inhibition | - | 0.8776 | 87.76% |
| CYP2C19 inhibition | - | 0.7998 | 79.98% |
| CYP2D6 inhibition | - | 0.9360 | 93.60% |
| CYP1A2 inhibition | + | 0.7509 | 75.09% |
| CYP2C8 inhibition | - | 0.8476 | 84.76% |
| CYP inhibitory promiscuity | - | 0.6959 | 69.59% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.5344 | 53.44% |
| Carcinogenicity (trinary) | Non-required | 0.5249 | 52.49% |
| Eye corrosion | + | 0.9030 | 90.30% |
| Eye irritation | - | 0.9417 | 94.17% |
| Skin irritation | + | 0.8092 | 80.92% |
| Skin corrosion | + | 0.8334 | 83.34% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3953 | 39.53% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | + | 0.8408 | 84.08% |
| Respiratory toxicity | - | 0.6667 | 66.67% |
| Reproductive toxicity | - | 0.8608 | 86.08% |
| Mitochondrial toxicity | - | 0.9250 | 92.50% |
| Nephrotoxicity | + | 0.6911 | 69.11% |
| Acute Oral Toxicity (c) | III | 0.5863 | 58.63% |
| Estrogen receptor binding | - | 0.6054 | 60.54% |
| Androgen receptor binding | - | 0.7653 | 76.53% |
| Thyroid receptor binding | - | 0.5615 | 56.15% |
| Glucocorticoid receptor binding | - | 0.5924 | 59.24% |
| Aromatase binding | + | 0.5497 | 54.97% |
| PPAR gamma | - | 0.4836 | 48.36% |
| Honey bee toxicity | - | 0.8621 | 86.21% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.8571 | 85.71% |
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 | 97.96% | 83.82% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.96% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.00% | 96.09% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 92.71% | 89.34% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.90% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.77% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.42% | 94.45% |
| CHEMBL279 | P35968 | Vascular endothelial growth factor receptor 2 | 82.64% | 95.52% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.07% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.09% | 94.73% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 80.03% | 92.29% |
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 | 74033883 |
| LOTUS | LTS0091641 |
| wikiData | Q105221378 |