Pyrenocine C
| Internal ID | 3bb8dfe1-bfaf-45b5-ab5e-6bdc2790e3b8 |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives |
| IUPAC Name | 5-[(E)-1-hydroxybut-2-enyl]-4-methoxy-6-methylpyran-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H14O4/c1-4-5-8(12)11-7(2)15-10(13)6-9(11)14-3/h4-6,8,12H,1-3H3/b5-4+ |
| InChI Key | XQPQKPDEDMGAPV-SNAWJCMRSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C11H14O4 |
| Molecular Weight | 210.23 g/mol |
| Exact Mass | 210.08920892 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | 1.57 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| Pyrenocine C |
| 94474-69-8 |
| Pyrenocin C putative |
| 5-[(E)-1-hydroxybut-2-enyl]-4-methoxy-6-methylpyran-2-one |
| 2H-Pyran-2-one, 5-(1-hydroxy-2-butenyl)-4-methoxy-6-methyl-, (E)-(+)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9641 | 96.41% |
| Caco-2 | + | 0.5178 | 51.78% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8008 | 80.08% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8890 | 88.90% |
| OATP1B3 inhibitior | + | 0.9800 | 98.00% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.7555 | 75.55% |
| P-glycoprotein inhibitior | - | 0.9187 | 91.87% |
| P-glycoprotein substrate | - | 0.9341 | 93.41% |
| CYP3A4 substrate | - | 0.5553 | 55.53% |
| CYP2C9 substrate | - | 0.6162 | 61.62% |
| CYP2D6 substrate | - | 0.8551 | 85.51% |
| CYP3A4 inhibition | - | 0.8388 | 83.88% |
| CYP2C9 inhibition | - | 0.9781 | 97.81% |
| CYP2C19 inhibition | - | 0.8220 | 82.20% |
| CYP2D6 inhibition | - | 0.9507 | 95.07% |
| CYP1A2 inhibition | - | 0.8876 | 88.76% |
| CYP2C8 inhibition | - | 0.8677 | 86.77% |
| CYP inhibitory promiscuity | - | 0.6815 | 68.15% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8367 | 83.67% |
| Carcinogenicity (trinary) | Non-required | 0.5471 | 54.71% |
| Eye corrosion | - | 0.8495 | 84.95% |
| Eye irritation | - | 0.5668 | 56.68% |
| Skin irritation | - | 0.5740 | 57.40% |
| Skin corrosion | - | 0.9832 | 98.32% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5324 | 53.24% |
| Micronuclear | + | 0.6559 | 65.59% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | - | 0.9126 | 91.26% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | - | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.4748 | 47.48% |
| Acute Oral Toxicity (c) | II | 0.6423 | 64.23% |
| Estrogen receptor binding | - | 0.6831 | 68.31% |
| Androgen receptor binding | - | 0.6894 | 68.94% |
| Thyroid receptor binding | - | 0.7310 | 73.10% |
| Glucocorticoid receptor binding | - | 0.7916 | 79.16% |
| Aromatase binding | - | 0.6849 | 68.49% |
| PPAR gamma | - | 0.7205 | 72.05% |
| Honey bee toxicity | - | 0.8685 | 86.85% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.8832 | 88.32% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.39% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.08% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.11% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.52% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.83% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.90% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.96% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.44% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.08% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.25% | 99.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.83% | 90.71% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.55% | 96.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.65% | 97.21% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.99% | 96.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.12% | 95.50% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.70% | 98.75% |
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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| PubChem | 6439921 |
| LOTUS | LTS0172549 |
| wikiData | Q105339950 |