3-(Hydroperoxymethyl)-6-(2-hydroxydodecan-2-yl)-4-methoxypyran-2-one
| Internal ID | c4332b1c-b48a-43be-bc84-e669c7a78df6 |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives |
| IUPAC Name | 3-(hydroperoxymethyl)-6-(2-hydroxydodecan-2-yl)-4-methoxypyran-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H32O6/c1-4-5-6-7-8-9-10-11-12-19(2,21)17-13-16(23-3)15(14-24-22)18(20)25-17/h13,21-22H,4-12,14H2,1-3H3 |
| InChI Key | AHKKIWBCTDQGQS-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C19H32O6 |
| Molecular Weight | 356.50 g/mol |
| Exact Mass | 356.21988874 g/mol |
| Topological Polar Surface Area (TPSA) | 85.20 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 4.38 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9314 | 93.14% |
| Caco-2 | + | 0.6449 | 64.49% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8455 | 84.55% |
| OATP2B1 inhibitior | - | 0.8548 | 85.48% |
| OATP1B1 inhibitior | + | 0.8648 | 86.48% |
| OATP1B3 inhibitior | + | 0.8921 | 89.21% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8542 | 85.42% |
| BSEP inhibitior | - | 0.4773 | 47.73% |
| P-glycoprotein inhibitior | - | 0.6215 | 62.15% |
| P-glycoprotein substrate | - | 0.6089 | 60.89% |
| CYP3A4 substrate | + | 0.5448 | 54.48% |
| CYP2C9 substrate | - | 0.6203 | 62.03% |
| CYP2D6 substrate | - | 0.8333 | 83.33% |
| CYP3A4 inhibition | - | 0.5526 | 55.26% |
| CYP2C9 inhibition | - | 0.7795 | 77.95% |
| CYP2C19 inhibition | - | 0.7454 | 74.54% |
| CYP2D6 inhibition | - | 0.9278 | 92.78% |
| CYP1A2 inhibition | - | 0.5824 | 58.24% |
| CYP2C8 inhibition | + | 0.6554 | 65.54% |
| CYP inhibitory promiscuity | - | 0.9185 | 91.85% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.6775 | 67.75% |
| Eye corrosion | - | 0.9856 | 98.56% |
| Eye irritation | - | 0.6612 | 66.12% |
| Skin irritation | - | 0.7524 | 75.24% |
| Skin corrosion | - | 0.9406 | 94.06% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6567 | 65.67% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | - | 0.6051 | 60.51% |
| skin sensitisation | - | 0.8234 | 82.34% |
| Respiratory toxicity | - | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.6036 | 60.36% |
| Acute Oral Toxicity (c) | III | 0.4587 | 45.87% |
| Estrogen receptor binding | + | 0.6885 | 68.85% |
| Androgen receptor binding | + | 0.5936 | 59.36% |
| Thyroid receptor binding | + | 0.6033 | 60.33% |
| Glucocorticoid receptor binding | + | 0.6909 | 69.09% |
| Aromatase binding | - | 0.5076 | 50.76% |
| PPAR gamma | + | 0.6927 | 69.27% |
| Honey bee toxicity | - | 0.9362 | 93.62% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | + | 0.7421 | 74.21% |
| Fish aquatic toxicity | + | 0.9521 | 95.21% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.90% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.56% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.82% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.45% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.45% | 86.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 92.87% | 96.95% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 92.65% | 92.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.29% | 95.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.78% | 97.14% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.43% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.02% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.48% | 94.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162874701 |
| LOTUS | LTS0169281 |
| wikiData | Q104912297 |