5-(Octa-2,5-dien-1-YL)oxolan-2-one
| Internal ID | 21432732-8cb4-460f-9b9f-45449ff850c6 |
| Taxonomy | Organoheterocyclic compounds > Lactones > Gamma butyrolactones |
| IUPAC Name | 5-octa-2,5-dienyloxolan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H18O2/c1-2-3-4-5-6-7-8-11-9-10-12(13)14-11/h3-4,6-7,11H,2,5,8-10H2,1H3 |
| InChI Key | YNHBLISDDXOUDQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H18O2 |
| Molecular Weight | 194.27 g/mol |
| Exact Mass | 194.130679813 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 2.99 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| DTXSID60934690 |
| 5-(OCTA-2,5-DIEN-1-YL)OXOLAN-2-ONE |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9971 | 99.71% |
| Caco-2 | + | 0.8367 | 83.67% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Plasma membrane | 0.6108 | 61.08% |
| OATP2B1 inhibitior | - | 0.8574 | 85.74% |
| OATP1B1 inhibitior | + | 0.8348 | 83.48% |
| OATP1B3 inhibitior | + | 0.9425 | 94.25% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.6723 | 67.23% |
| P-glycoprotein inhibitior | - | 0.9760 | 97.60% |
| P-glycoprotein substrate | - | 0.9532 | 95.32% |
| CYP3A4 substrate | - | 0.6052 | 60.52% |
| CYP2C9 substrate | - | 0.8129 | 81.29% |
| CYP2D6 substrate | - | 0.8641 | 86.41% |
| CYP3A4 inhibition | - | 0.9162 | 91.62% |
| CYP2C9 inhibition | - | 0.8560 | 85.60% |
| CYP2C19 inhibition | - | 0.6303 | 63.03% |
| CYP2D6 inhibition | - | 0.9467 | 94.67% |
| CYP1A2 inhibition | - | 0.6875 | 68.75% |
| CYP2C8 inhibition | - | 0.9421 | 94.21% |
| CYP inhibitory promiscuity | - | 0.7524 | 75.24% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5925 | 59.25% |
| Eye corrosion | + | 0.6983 | 69.83% |
| Eye irritation | + | 0.7723 | 77.23% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.9621 | 96.21% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4615 | 46.15% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.6450 | 64.50% |
| skin sensitisation | + | 0.5287 | 52.87% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | - | 0.8111 | 81.11% |
| Mitochondrial toxicity | - | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.7327 | 73.27% |
| Acute Oral Toxicity (c) | III | 0.9155 | 91.55% |
| Estrogen receptor binding | - | 0.7374 | 73.74% |
| Androgen receptor binding | - | 0.9082 | 90.82% |
| Thyroid receptor binding | - | 0.7984 | 79.84% |
| Glucocorticoid receptor binding | - | 0.5330 | 53.30% |
| Aromatase binding | - | 0.6467 | 64.67% |
| PPAR gamma | - | 0.5068 | 50.68% |
| Honey bee toxicity | - | 0.9703 | 97.03% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.7292 | 72.92% |
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 | 90.01% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.95% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.80% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.72% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.81% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.24% | 91.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 54517295 |
| LOTUS | LTS0108142 |
| wikiData | Q105350934 |