4-(11-hydroxyundec-2-en-5,7,9-triynyl)-2-methyl-2H-furan-5-one
| Internal ID | c821e76a-df01-48d5-97a3-a028985f0b92 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols |
| IUPAC Name | 4-(11-hydroxyundec-2-en-5,7,9-triynyl)-2-methyl-2H-furan-5-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H14O3/c1-14-13-15(16(18)19-14)11-9-7-5-3-2-4-6-8-10-12-17/h7,9,13-14,17H,5,11-12H2,1H3 |
| InChI Key | ZGKQPJRZFFMQMR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H14O3 |
| Molecular Weight | 254.28 g/mol |
| Exact Mass | 254.094294304 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 1.20 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9870 | 98.70% |
| Caco-2 | - | 0.7982 | 79.82% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7417 | 74.17% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8053 | 80.53% |
| OATP1B3 inhibitior | + | 0.9552 | 95.52% |
| MATE1 inhibitior | - | 0.7812 | 78.12% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.8576 | 85.76% |
| P-glycoprotein inhibitior | - | 0.9060 | 90.60% |
| P-glycoprotein substrate | - | 0.8861 | 88.61% |
| CYP3A4 substrate | - | 0.5078 | 50.78% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8710 | 87.10% |
| CYP3A4 inhibition | - | 0.8681 | 86.81% |
| CYP2C9 inhibition | - | 0.8116 | 81.16% |
| CYP2C19 inhibition | - | 0.7901 | 79.01% |
| CYP2D6 inhibition | - | 0.9307 | 93.07% |
| CYP1A2 inhibition | - | 0.5823 | 58.23% |
| CYP2C8 inhibition | - | 0.8029 | 80.29% |
| CYP inhibitory promiscuity | - | 0.5644 | 56.44% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8244 | 82.44% |
| Carcinogenicity (trinary) | Non-required | 0.4561 | 45.61% |
| Eye corrosion | - | 0.8571 | 85.71% |
| Eye irritation | - | 0.9289 | 92.89% |
| Skin irritation | - | 0.5214 | 52.14% |
| Skin corrosion | - | 0.7184 | 71.84% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6100 | 61.00% |
| Micronuclear | - | 0.6541 | 65.41% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.6654 | 66.54% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.6444 | 64.44% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.6062 | 60.62% |
| Acute Oral Toxicity (c) | III | 0.5825 | 58.25% |
| Estrogen receptor binding | - | 0.7178 | 71.78% |
| Androgen receptor binding | - | 0.7675 | 76.75% |
| Thyroid receptor binding | - | 0.5416 | 54.16% |
| Glucocorticoid receptor binding | - | 0.6052 | 60.52% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.6817 | 68.17% |
| Honey bee toxicity | - | 0.8460 | 84.60% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.8444 | 84.44% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.67% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.46% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.82% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.13% | 94.73% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.26% | 85.14% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.97% | 86.92% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.83% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.12% | 91.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73116786 |
| LOTUS | LTS0076009 |
| wikiData | Q105375290 |