(5S)-5-Methoxy-5-(tetradeca-2,5,8-trien-1-yl)furan-2(5H)-one
| Internal ID | 7e8264b6-a18b-416a-bbe1-ec9c4a16ff21 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals |
| IUPAC Name | (5S)-5-methoxy-5-tetradeca-2,5,8-trienylfuran-2-one |
| SMILES (Canonical) | CCCCCC=CCC=CCC=CCC1(C=CC(=O)O1)OC |
| SMILES (Isomeric) | CCCCCC=CCC=CCC=CC[C@]1(C=CC(=O)O1)OC |
| InChI | InChI=1S/C19H28O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21-2)17-15-18(20)22-19/h7-8,10-11,13-15,17H,3-6,9,12,16H2,1-2H3/t19-/m0/s1 |
| InChI Key | CNMJVHJGBMQNPN-IBGZPJMESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H28O3 |
| Molecular Weight | 304.40 g/mol |
| Exact Mass | 304.20384475 g/mol |
| Topological Polar Surface Area (TPSA) | 35.50 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 4.86 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 11 |
| (5S)-5-Methoxy-5-(tetradeca-2,5,8-trien-1-yl)furan-2(5H)-one |
| DTXSID60790692 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9882 | 98.82% |
| Caco-2 | + | 0.8455 | 84.55% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.4836 | 48.36% |
| OATP2B1 inhibitior | - | 0.8582 | 85.82% |
| OATP1B1 inhibitior | + | 0.7353 | 73.53% |
| OATP1B3 inhibitior | + | 0.9413 | 94.13% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.8009 | 80.09% |
| P-glycoprotein inhibitior | - | 0.6022 | 60.22% |
| P-glycoprotein substrate | - | 0.8049 | 80.49% |
| CYP3A4 substrate | + | 0.5699 | 56.99% |
| CYP2C9 substrate | - | 0.8038 | 80.38% |
| CYP2D6 substrate | - | 0.8807 | 88.07% |
| CYP3A4 inhibition | - | 0.8655 | 86.55% |
| CYP2C9 inhibition | - | 0.8418 | 84.18% |
| CYP2C19 inhibition | - | 0.6836 | 68.36% |
| CYP2D6 inhibition | - | 0.9320 | 93.20% |
| CYP1A2 inhibition | - | 0.7239 | 72.39% |
| CYP2C8 inhibition | - | 0.5697 | 56.97% |
| CYP inhibitory promiscuity | - | 0.7798 | 77.98% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6807 | 68.07% |
| Eye corrosion | - | 0.8463 | 84.63% |
| Eye irritation | - | 0.8844 | 88.44% |
| Skin irritation | - | 0.5528 | 55.28% |
| Skin corrosion | - | 0.9483 | 94.83% |
| Ames mutagenesis | - | 0.6364 | 63.64% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8073 | 80.73% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.6992 | 69.92% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | - | 0.7889 | 78.89% |
| Mitochondrial toxicity | - | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.6399 | 63.99% |
| Acute Oral Toxicity (c) | III | 0.6544 | 65.44% |
| Estrogen receptor binding | + | 0.6556 | 65.56% |
| Androgen receptor binding | - | 0.7132 | 71.32% |
| Thyroid receptor binding | + | 0.6119 | 61.19% |
| Glucocorticoid receptor binding | + | 0.5759 | 57.59% |
| Aromatase binding | - | 0.5221 | 52.21% |
| PPAR gamma | + | 0.7057 | 70.57% |
| Honey bee toxicity | - | 0.9485 | 94.85% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.7053 | 70.53% |
| Fish aquatic toxicity | + | 0.9312 | 93.12% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 93.44% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.04% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.63% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.15% | 95.56% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 89.99% | 89.63% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.71% | 94.73% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 86.93% | 92.08% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.49% | 96.00% |
| CHEMBL239 | Q07869 | Peroxisome proliferator-activated receptor alpha | 86.13% | 90.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.85% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.87% | 86.33% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 82.20% | 85.94% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.47% | 89.00% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 81.17% | 82.38% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 71367577 |
| LOTUS | LTS0139950 |
| wikiData | Q82758677 |