2-(5-Hydroperoxy-4-methylidenehept-2-en-2-yl)-6-methoxy-3,5-dimethylpyran-4-one
| Internal ID | c7666f84-6a3a-41ab-89d5-ec3a9b6a19af |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives |
| IUPAC Name | 2-(5-hydroperoxy-4-methylidenehept-2-en-2-yl)-6-methoxy-3,5-dimethylpyran-4-one |
| SMILES (Canonical) | CCC(C(=C)C=C(C)C1=C(C(=O)C(=C(O1)OC)C)C)OO |
| SMILES (Isomeric) | CCC(C(=C)C=C(C)C1=C(C(=O)C(=C(O1)OC)C)C)OO |
| InChI | InChI=1S/C16H22O5/c1-7-13(21-18)9(2)8-10(3)15-11(4)14(17)12(5)16(19-6)20-15/h8,13,18H,2,7H2,1,3-6H3 |
| InChI Key | WEZSZDDFETVTDK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H22O5 |
| Molecular Weight | 294.34 g/mol |
| Exact Mass | 294.14672380 g/mol |
| Topological Polar Surface Area (TPSA) | 65.00 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 3.49 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9655 | 96.55% |
| Caco-2 | + | 0.5320 | 53.20% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7558 | 75.58% |
| OATP2B1 inhibitior | - | 0.8587 | 85.87% |
| OATP1B1 inhibitior | + | 0.8779 | 87.79% |
| OATP1B3 inhibitior | + | 0.9453 | 94.53% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.5689 | 56.89% |
| P-glycoprotein inhibitior | - | 0.6341 | 63.41% |
| P-glycoprotein substrate | - | 0.7786 | 77.86% |
| CYP3A4 substrate | + | 0.5390 | 53.90% |
| CYP2C9 substrate | - | 0.6403 | 64.03% |
| CYP2D6 substrate | - | 0.7776 | 77.76% |
| CYP3A4 inhibition | - | 0.7284 | 72.84% |
| CYP2C9 inhibition | - | 0.7740 | 77.40% |
| CYP2C19 inhibition | + | 0.6276 | 62.76% |
| CYP2D6 inhibition | - | 0.9128 | 91.28% |
| CYP1A2 inhibition | - | 0.7512 | 75.12% |
| CYP2C8 inhibition | - | 0.7911 | 79.11% |
| CYP inhibitory promiscuity | - | 0.5408 | 54.08% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7372 | 73.72% |
| Carcinogenicity (trinary) | Non-required | 0.6665 | 66.65% |
| Eye corrosion | - | 0.9546 | 95.46% |
| Eye irritation | - | 0.7169 | 71.69% |
| Skin irritation | - | 0.7504 | 75.04% |
| Skin corrosion | - | 0.9478 | 94.78% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3970 | 39.70% |
| Micronuclear | + | 0.5218 | 52.18% |
| Hepatotoxicity | - | 0.5373 | 53.73% |
| skin sensitisation | - | 0.7304 | 73.04% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.5982 | 59.82% |
| Acute Oral Toxicity (c) | III | 0.5451 | 54.51% |
| Estrogen receptor binding | + | 0.7263 | 72.63% |
| Androgen receptor binding | - | 0.4900 | 49.00% |
| Thyroid receptor binding | + | 0.5315 | 53.15% |
| Glucocorticoid receptor binding | + | 0.5979 | 59.79% |
| Aromatase binding | + | 0.8060 | 80.60% |
| PPAR gamma | + | 0.6882 | 68.82% |
| Honey bee toxicity | - | 0.7453 | 74.53% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9561 | 95.61% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.58% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.25% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.50% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.10% | 91.11% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.75% | 97.21% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.60% | 96.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.54% | 94.00% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.52% | 97.28% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.38% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.47% | 96.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 72815581 |
| LOTUS | LTS0162937 |
| wikiData | Q105303721 |