1',2'-epoxi-delitpyrone A
| Internal ID | aa1cf006-8b99-4e58-bae4-70423778d807 |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives |
| IUPAC Name | 5-[(2R,3R)-3-ethyloxiran-2-yl]-4-methoxy-6-methylpyran-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H14O4/c1-4-7-11(15-7)10-6(2)14-9(12)5-8(10)13-3/h5,7,11H,4H2,1-3H3/t7-,11+/m1/s1 |
| InChI Key | IYJDUUVTPFVIKT-HQJQHLMTSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C11H14O4 |
| Molecular Weight | 210.23 g/mol |
| Exact Mass | 210.08920892 g/mol |
| Topological Polar Surface Area (TPSA) | 48.10 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 1.81 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9772 | 97.72% |
| Caco-2 | + | 0.8057 | 80.57% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8369 | 83.69% |
| OATP2B1 inhibitior | - | 0.8588 | 85.88% |
| OATP1B1 inhibitior | + | 0.9215 | 92.15% |
| OATP1B3 inhibitior | + | 0.9540 | 95.40% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8392 | 83.92% |
| P-glycoprotein inhibitior | - | 0.8720 | 87.20% |
| P-glycoprotein substrate | - | 0.8630 | 86.30% |
| CYP3A4 substrate | - | 0.5436 | 54.36% |
| CYP2C9 substrate | - | 0.5903 | 59.03% |
| CYP2D6 substrate | - | 0.8559 | 85.59% |
| CYP3A4 inhibition | - | 0.8908 | 89.08% |
| CYP2C9 inhibition | - | 0.8067 | 80.67% |
| CYP2C19 inhibition | + | 0.5804 | 58.04% |
| CYP2D6 inhibition | - | 0.9108 | 91.08% |
| CYP1A2 inhibition | - | 0.7575 | 75.75% |
| CYP2C8 inhibition | - | 0.8287 | 82.87% |
| CYP inhibitory promiscuity | + | 0.5648 | 56.48% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8413 | 84.13% |
| Carcinogenicity (trinary) | Non-required | 0.5706 | 57.06% |
| Eye corrosion | - | 0.9436 | 94.36% |
| Eye irritation | - | 0.4871 | 48.71% |
| Skin irritation | - | 0.7948 | 79.48% |
| Skin corrosion | - | 0.9735 | 97.35% |
| Ames mutagenesis | - | 0.5954 | 59.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6710 | 67.10% |
| Micronuclear | - | 0.5241 | 52.41% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | - | 0.8389 | 83.89% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | - | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.7399 | 73.99% |
| Acute Oral Toxicity (c) | III | 0.5940 | 59.40% |
| Estrogen receptor binding | - | 0.7195 | 71.95% |
| Androgen receptor binding | + | 0.5633 | 56.33% |
| Thyroid receptor binding | - | 0.6331 | 63.31% |
| Glucocorticoid receptor binding | - | 0.7620 | 76.20% |
| Aromatase binding | - | 0.6472 | 64.72% |
| PPAR gamma | + | 0.5508 | 55.08% |
| Honey bee toxicity | - | 0.8761 | 87.61% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.7526 | 75.26% |
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 |
|---|---|---|---|---|
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.26% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.74% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.39% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.23% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.80% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.50% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.39% | 94.73% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.03% | 96.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.71% | 92.62% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.87% | 96.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.29% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.19% | 89.00% |
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 | 139588656 |
| LOTUS | LTS0057858 |
| wikiData | Q105122778 |