(5S)-5-hydroxy-5-tetradeca-2,5,8-trienylfuran-2-one
| Internal ID | 293b2185-5cab-43fe-8a67-3e28308664fd |
| Taxonomy | Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides |
| IUPAC Name | (5S)-5-hydroxy-5-tetradeca-2,5,8-trienylfuran-2-one |
| SMILES (Canonical) | CCCCCC=CCC=CCC=CCC1(C=CC(=O)O1)O |
| SMILES (Isomeric) | CCCCCC=CCC=CCC=CC[C@]1(C=CC(=O)O1)O |
| InChI | InChI=1S/C18H26O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18(20)16-14-17(19)21-18/h6-7,9-10,12-14,16,20H,2-5,8,11,15H2,1H3/t18-/m0/s1 |
| InChI Key | LVCOGODTZXUSJZ-SFHVURJKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H26O3 |
| Molecular Weight | 290.40 g/mol |
| Exact Mass | 290.18819469 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 4.21 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9905 | 99.05% |
| Caco-2 | + | 0.6658 | 66.58% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.4426 | 44.26% |
| OATP2B1 inhibitior | - | 0.8580 | 85.80% |
| OATP1B1 inhibitior | - | 0.3199 | 31.99% |
| OATP1B3 inhibitior | + | 0.9364 | 93.64% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.5929 | 59.29% |
| P-glycoprotein inhibitior | - | 0.7951 | 79.51% |
| P-glycoprotein substrate | - | 0.8786 | 87.86% |
| CYP3A4 substrate | - | 0.5056 | 50.56% |
| CYP2C9 substrate | - | 0.8035 | 80.35% |
| CYP2D6 substrate | - | 0.8780 | 87.80% |
| CYP3A4 inhibition | - | 0.8167 | 81.67% |
| CYP2C9 inhibition | - | 0.8971 | 89.71% |
| CYP2C19 inhibition | - | 0.7581 | 75.81% |
| CYP2D6 inhibition | - | 0.9562 | 95.62% |
| CYP1A2 inhibition | - | 0.7459 | 74.59% |
| CYP2C8 inhibition | - | 0.8217 | 82.17% |
| CYP inhibitory promiscuity | - | 0.9431 | 94.31% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6562 | 65.62% |
| Eye corrosion | - | 0.8640 | 86.40% |
| Eye irritation | - | 0.7402 | 74.02% |
| Skin irritation | + | 0.7792 | 77.92% |
| Skin corrosion | - | 0.7849 | 78.49% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4042 | 40.42% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.7039 | 70.39% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | - | 0.7950 | 79.50% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.7191 | 71.91% |
| Estrogen receptor binding | + | 0.7959 | 79.59% |
| Androgen receptor binding | - | 0.7907 | 79.07% |
| Thyroid receptor binding | + | 0.5877 | 58.77% |
| Glucocorticoid receptor binding | + | 0.7206 | 72.06% |
| Aromatase binding | + | 0.6482 | 64.82% |
| PPAR gamma | + | 0.8614 | 86.14% |
| Honey bee toxicity | - | 0.9906 | 99.06% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.6613 | 66.13% |
| Fish aquatic toxicity | + | 0.8950 | 89.50% |
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 |
|---|---|---|---|---|
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 94.16% | 89.63% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.07% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.02% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.83% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.57% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.64% | 89.00% |
| CHEMBL239 | Q07869 | Peroxisome proliferator-activated receptor alpha | 86.53% | 90.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.08% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.56% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.30% | 94.45% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 83.74% | 92.08% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 82.25% | 97.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162988158 |
| LOTUS | LTS0213226 |
| wikiData | Q105157776 |