2-Hexa-1,3,5-trienyl-5-methyloxolan-3-one
| Internal ID | 687ccd4b-a7bd-457c-924f-c034386b6795 |
| Taxonomy | Organoheterocyclic compounds > Dihydrofurans > Furanones |
| IUPAC Name | 2-hexa-1,3,5-trienyl-5-methyloxolan-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H14O2/c1-3-4-5-6-7-11-10(12)8-9(2)13-11/h3-7,9,11H,1,8H2,2H3 |
| InChI Key | MBCSRDMQLSGMFC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C11H14O2 |
| Molecular Weight | 178.23 g/mol |
| Exact Mass | 178.099379685 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 2.03 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9953 | 99.53% |
| Caco-2 | + | 0.6222 | 62.22% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.4860 | 48.60% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9172 | 91.72% |
| OATP1B3 inhibitior | + | 0.9678 | 96.78% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9258 | 92.58% |
| P-glycoprotein inhibitior | - | 0.9812 | 98.12% |
| P-glycoprotein substrate | - | 0.9461 | 94.61% |
| CYP3A4 substrate | - | 0.5487 | 54.87% |
| CYP2C9 substrate | - | 0.8150 | 81.50% |
| CYP2D6 substrate | - | 0.8131 | 81.31% |
| CYP3A4 inhibition | - | 0.9648 | 96.48% |
| CYP2C9 inhibition | - | 0.9564 | 95.64% |
| CYP2C19 inhibition | - | 0.7327 | 73.27% |
| CYP2D6 inhibition | - | 0.9602 | 96.02% |
| CYP1A2 inhibition | - | 0.6265 | 62.65% |
| CYP2C8 inhibition | - | 0.9769 | 97.69% |
| CYP inhibitory promiscuity | - | 0.8050 | 80.50% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8528 | 85.28% |
| Carcinogenicity (trinary) | Warning | 0.4396 | 43.96% |
| Eye corrosion | + | 0.7513 | 75.13% |
| Eye irritation | + | 0.5881 | 58.81% |
| Skin irritation | + | 0.6529 | 65.29% |
| Skin corrosion | - | 0.6695 | 66.95% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7091 | 70.91% |
| Micronuclear | - | 0.5200 | 52.00% |
| Hepatotoxicity | + | 0.6251 | 62.51% |
| skin sensitisation | + | 0.6751 | 67.51% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.6000 | 60.00% |
| Mitochondrial toxicity | - | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.7450 | 74.50% |
| Acute Oral Toxicity (c) | III | 0.6091 | 60.91% |
| Estrogen receptor binding | - | 0.8197 | 81.97% |
| Androgen receptor binding | - | 0.6567 | 65.67% |
| Thyroid receptor binding | - | 0.8484 | 84.84% |
| Glucocorticoid receptor binding | - | 0.8134 | 81.34% |
| Aromatase binding | - | 0.7973 | 79.73% |
| PPAR gamma | - | 0.6494 | 64.94% |
| Honey bee toxicity | - | 0.6328 | 63.28% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | - | 0.4129 | 41.29% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.96% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.90% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.71% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.99% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.97% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162978073 |
| LOTUS | LTS0019554 |
| wikiData | Q104171527 |