Pyrenocine L
| Internal ID | 3f874ffa-3d23-4e91-bdaa-df7b127ca6ab |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives |
| IUPAC Name | [(2S)-1-[3-(hydroxymethyl)-4-methoxy-6-oxopyran-2-yl]pentan-2-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H20O6/c1-4-5-10(19-9(2)16)6-13-11(8-15)12(18-3)7-14(17)20-13/h7,10,15H,4-6,8H2,1-3H3/t10-/m0/s1 |
| InChI Key | WIHKAOUSEUGLJZ-JTQLQIEISA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C14H20O6 |
| Molecular Weight | 284.30 g/mol |
| Exact Mass | 284.12598835 g/mol |
| Topological Polar Surface Area (TPSA) | 82.10 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | 1.41 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| CHEMBL2288014 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8576 | 85.76% |
| Caco-2 | + | 0.8392 | 83.92% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8896 | 88.96% |
| OATP2B1 inhibitior | - | 0.8531 | 85.31% |
| OATP1B1 inhibitior | + | 0.8831 | 88.31% |
| OATP1B3 inhibitior | + | 0.9253 | 92.53% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.6708 | 67.08% |
| P-glycoprotein inhibitior | - | 0.8041 | 80.41% |
| P-glycoprotein substrate | - | 0.7090 | 70.90% |
| CYP3A4 substrate | + | 0.5059 | 50.59% |
| CYP2C9 substrate | + | 0.6043 | 60.43% |
| CYP2D6 substrate | - | 0.8684 | 86.84% |
| CYP3A4 inhibition | - | 0.5423 | 54.23% |
| CYP2C9 inhibition | - | 0.6497 | 64.97% |
| CYP2C19 inhibition | + | 0.5846 | 58.46% |
| CYP2D6 inhibition | - | 0.9122 | 91.22% |
| CYP1A2 inhibition | - | 0.5749 | 57.49% |
| CYP2C8 inhibition | - | 0.7666 | 76.66% |
| CYP inhibitory promiscuity | - | 0.7886 | 78.86% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8000 | 80.00% |
| Carcinogenicity (trinary) | Non-required | 0.7129 | 71.29% |
| Eye corrosion | - | 0.9843 | 98.43% |
| Eye irritation | - | 0.7018 | 70.18% |
| Skin irritation | - | 0.8529 | 85.29% |
| Skin corrosion | - | 0.9685 | 96.85% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7094 | 70.94% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.5820 | 58.20% |
| skin sensitisation | - | 0.8587 | 85.87% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.5000 | 50.00% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.6095 | 60.95% |
| Acute Oral Toxicity (c) | III | 0.5978 | 59.78% |
| Estrogen receptor binding | + | 0.7063 | 70.63% |
| Androgen receptor binding | - | 0.5623 | 56.23% |
| Thyroid receptor binding | - | 0.6317 | 63.17% |
| Glucocorticoid receptor binding | + | 0.5784 | 57.84% |
| Aromatase binding | - | 0.7417 | 74.17% |
| PPAR gamma | + | 0.6093 | 60.93% |
| Honey bee toxicity | - | 0.8748 | 87.48% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5749 | 57.49% |
| Fish aquatic toxicity | + | 0.8487 | 84.87% |
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 | 96.60% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.15% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.72% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.08% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.53% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.75% | 86.33% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 87.33% | 89.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.51% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.10% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.59% | 96.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.19% | 95.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.03% | 89.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.80% | 96.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 76309266 |
| LOTUS | LTS0053923 |
| wikiData | Q105306235 |