5-But-3-enyl-3-propyloxolan-2-one
| Internal ID | 4d02f43b-f865-4072-b70b-569c2abfdece |
| Taxonomy | Organoheterocyclic compounds > Lactones > Gamma butyrolactones |
| IUPAC Name | 5-but-3-enyl-3-propyloxolan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H18O2/c1-3-5-7-10-8-9(6-4-2)11(12)13-10/h3,9-10H,1,4-8H2,2H3 |
| InChI Key | UDKDANOUPMJZHW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C11H18O2 |
| Molecular Weight | 182.26 g/mol |
| Exact Mass | 182.130679813 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 2.68 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9956 | 99.56% |
| Caco-2 | + | 0.8079 | 80.79% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.7143 | 71.43% |
| Subcellular localzation | Plasma membrane | 0.6189 | 61.89% |
| OATP2B1 inhibitior | - | 0.8364 | 83.64% |
| OATP1B1 inhibitior | + | 0.9349 | 93.49% |
| OATP1B3 inhibitior | + | 0.9262 | 92.62% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.9151 | 91.51% |
| P-glycoprotein inhibitior | - | 0.9725 | 97.25% |
| P-glycoprotein substrate | - | 0.8314 | 83.14% |
| CYP3A4 substrate | - | 0.5783 | 57.83% |
| CYP2C9 substrate | + | 0.6025 | 60.25% |
| CYP2D6 substrate | - | 0.8696 | 86.96% |
| CYP3A4 inhibition | - | 0.8281 | 82.81% |
| CYP2C9 inhibition | - | 0.8917 | 89.17% |
| CYP2C19 inhibition | - | 0.5542 | 55.42% |
| CYP2D6 inhibition | - | 0.9370 | 93.70% |
| CYP1A2 inhibition | - | 0.5901 | 59.01% |
| CYP2C8 inhibition | - | 0.9582 | 95.82% |
| CYP inhibitory promiscuity | - | 0.7952 | 79.52% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5852 | 58.52% |
| Eye corrosion | - | 0.6831 | 68.31% |
| Eye irritation | + | 0.7539 | 75.39% |
| Skin irritation | + | 0.5812 | 58.12% |
| Skin corrosion | - | 0.9509 | 95.09% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6928 | 69.28% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.6750 | 67.50% |
| skin sensitisation | + | 0.5995 | 59.95% |
| Respiratory toxicity | - | 0.6667 | 66.67% |
| Reproductive toxicity | - | 0.8222 | 82.22% |
| Mitochondrial toxicity | - | 0.8375 | 83.75% |
| Nephrotoxicity | + | 0.7151 | 71.51% |
| Acute Oral Toxicity (c) | III | 0.8117 | 81.17% |
| Estrogen receptor binding | - | 0.8421 | 84.21% |
| Androgen receptor binding | - | 0.7689 | 76.89% |
| Thyroid receptor binding | - | 0.8856 | 88.56% |
| Glucocorticoid receptor binding | - | 0.8155 | 81.55% |
| Aromatase binding | - | 0.8983 | 89.83% |
| PPAR gamma | - | 0.7725 | 77.25% |
| Honey bee toxicity | - | 0.8247 | 82.47% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9645 | 96.45% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.60% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.93% | 97.09% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 89.32% | 89.34% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 86.67% | 89.63% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.15% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.24% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.01% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.95% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.48% | 89.00% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 80.06% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 163066199 |
| LOTUS | LTS0164931 |
| wikiData | Q104198090 |