(3E)-3-(5-butyltetrahydrofuran-2-ylidene)-5-hydroxy-6-pentyl-tetrahydropyran-2,4-dione
| Internal ID | f49e4ec8-6324-4b51-bcf2-0fc16c29cfbf |
| Taxonomy | Organoheterocyclic compounds > Lactones > Delta valerolactones |
| IUPAC Name | (3E)-3-(5-butyloxolan-2-ylidene)-5-hydroxy-6-pentyloxane-2,4-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H28O5/c1-3-5-7-9-14-16(19)17(20)15(18(21)23-14)13-11-10-12(22-13)8-6-4-2/h12,14,16,19H,3-11H2,1-2H3/b15-13+ |
| InChI Key | XUXPQZIAHQAQKO-FYWRMAATSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H28O5 |
| Molecular Weight | 324.40 g/mol |
| Exact Mass | 324.19367399 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 3.05 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| NSC627481 |
| (3E)-3-(5-butyltetrahydrofuran-2-ylidene)-5-hydroxy-6-pentyl-tetrahydropyran-2,4-dione |
| 3-(5-Butyldihydro-2(3H)-furanylidene)-5-hydroxy-6-pentyldihydro-2H-pyran-2,4(3H)-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9588 | 95.88% |
| Caco-2 | + | 0.5590 | 55.90% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8754 | 87.54% |
| OATP2B1 inhibitior | - | 0.8510 | 85.10% |
| OATP1B1 inhibitior | + | 0.9084 | 90.84% |
| OATP1B3 inhibitior | + | 0.8614 | 86.14% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.8554 | 85.54% |
| P-glycoprotein inhibitior | - | 0.6285 | 62.85% |
| P-glycoprotein substrate | - | 0.8096 | 80.96% |
| CYP3A4 substrate | + | 0.5288 | 52.88% |
| CYP2C9 substrate | - | 0.8059 | 80.59% |
| CYP2D6 substrate | - | 0.8831 | 88.31% |
| CYP3A4 inhibition | - | 0.7780 | 77.80% |
| CYP2C9 inhibition | - | 0.8522 | 85.22% |
| CYP2C19 inhibition | - | 0.7333 | 73.33% |
| CYP2D6 inhibition | - | 0.9005 | 90.05% |
| CYP1A2 inhibition | - | 0.7776 | 77.76% |
| CYP2C8 inhibition | - | 0.7473 | 74.73% |
| CYP inhibitory promiscuity | - | 0.8280 | 82.80% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6421 | 64.21% |
| Eye corrosion | - | 0.9836 | 98.36% |
| Eye irritation | - | 0.6439 | 64.39% |
| Skin irritation | - | 0.5731 | 57.31% |
| Skin corrosion | - | 0.9090 | 90.90% |
| Ames mutagenesis | - | 0.8215 | 82.15% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3893 | 38.93% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.5698 | 56.98% |
| skin sensitisation | - | 0.8731 | 87.31% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.6199 | 61.99% |
| Acute Oral Toxicity (c) | II | 0.3977 | 39.77% |
| Estrogen receptor binding | - | 0.5629 | 56.29% |
| Androgen receptor binding | + | 0.5966 | 59.66% |
| Thyroid receptor binding | + | 0.5532 | 55.32% |
| Glucocorticoid receptor binding | + | 0.6615 | 66.15% |
| Aromatase binding | - | 0.7344 | 73.44% |
| PPAR gamma | + | 0.6774 | 67.74% |
| Honey bee toxicity | - | 0.9706 | 97.06% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | + | 0.7042 | 70.42% |
| Fish aquatic toxicity | + | 0.9868 | 98.68% |
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 | 96.31% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.43% | 83.82% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 92.77% | 90.24% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.30% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.57% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.39% | 96.09% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 87.80% | 98.03% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.02% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.87% | 97.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.91% | 97.79% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.02% | 91.11% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.90% | 92.50% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 81.26% | 80.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 3004102 |
| LOTUS | LTS0250111 |
| wikiData | Q105342698 |