(6-Oxo-2-prop-1-enyl-2,3-dihydropyran-3-yl) acetate
| Internal ID | f1130d22-a4b6-4cd8-9684-fc7710f193f7 |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones |
| IUPAC Name | (6-oxo-2-prop-1-enyl-2,3-dihydropyran-3-yl) acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H12O4/c1-3-4-8-9(13-7(2)11)5-6-10(12)14-8/h3-6,8-9H,1-2H3 |
| InChI Key | SXCIHQFSGVEIHK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H12O4 |
| Molecular Weight | 196.20 g/mol |
| Exact Mass | 196.07355886 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 0.98 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9344 | 93.44% |
| Caco-2 | + | 0.5233 | 52.33% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7919 | 79.19% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8554 | 85.54% |
| OATP1B3 inhibitior | + | 0.9721 | 97.21% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.8702 | 87.02% |
| P-glycoprotein inhibitior | - | 0.9607 | 96.07% |
| P-glycoprotein substrate | - | 0.9308 | 93.08% |
| CYP3A4 substrate | - | 0.5343 | 53.43% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9125 | 91.25% |
| CYP3A4 inhibition | - | 0.9323 | 93.23% |
| CYP2C9 inhibition | - | 0.9633 | 96.33% |
| CYP2C19 inhibition | - | 0.7999 | 79.99% |
| CYP2D6 inhibition | - | 0.9457 | 94.57% |
| CYP1A2 inhibition | - | 0.9019 | 90.19% |
| CYP2C8 inhibition | - | 0.9358 | 93.58% |
| CYP inhibitory promiscuity | - | 0.8546 | 85.46% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8151 | 81.51% |
| Carcinogenicity (trinary) | Non-required | 0.6315 | 63.15% |
| Eye corrosion | - | 0.6901 | 69.01% |
| Eye irritation | + | 0.8038 | 80.38% |
| Skin irritation | - | 0.5514 | 55.14% |
| Skin corrosion | - | 0.8802 | 88.02% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6460 | 64.60% |
| Micronuclear | + | 0.6400 | 64.00% |
| Hepatotoxicity | + | 0.6324 | 63.24% |
| skin sensitisation | - | 0.8244 | 82.44% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | - | 0.7111 | 71.11% |
| Mitochondrial toxicity | - | 0.9000 | 90.00% |
| Nephrotoxicity | + | 0.5579 | 55.79% |
| Acute Oral Toxicity (c) | III | 0.6847 | 68.47% |
| Estrogen receptor binding | - | 0.8140 | 81.40% |
| Androgen receptor binding | - | 0.8412 | 84.12% |
| Thyroid receptor binding | - | 0.7878 | 78.78% |
| Glucocorticoid receptor binding | - | 0.9251 | 92.51% |
| Aromatase binding | - | 0.8080 | 80.80% |
| PPAR gamma | - | 0.8871 | 88.71% |
| Honey bee toxicity | - | 0.7480 | 74.80% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.8014 | 80.14% |
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 | 93.65% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.48% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.89% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.63% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.82% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.79% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.56% | 91.19% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.55% | 94.73% |
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 | 67579938 |
| LOTUS | LTS0194408 |
| wikiData | Q104197742 |