Pyrenocine P
| Internal ID | 0b96e9d8-2de7-4b71-992b-58b33188076e |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives |
| IUPAC Name | (7R)-7-(hydroxymethyl)-4-methoxy-7,8-dihydro-5H-pyrano[4,3-b]pyran-2-one |
| SMILES (Canonical) | COC1=CC(=O)OC2=C1COC(C2)CO |
| SMILES (Isomeric) | COC1=CC(=O)OC2=C1CO[C@H](C2)CO |
| InChI | InChI=1S/C10H12O5/c1-13-8-3-10(12)15-9-2-6(4-11)14-5-7(8)9/h3,6,11H,2,4-5H2,1H3/t6-/m1/s1 |
| InChI Key | VNKUQKJXQNPVIM-ZCFIWIBFSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C10H12O5 |
| Molecular Weight | 212.20 g/mol |
| Exact Mass | 212.06847348 g/mol |
| Topological Polar Surface Area (TPSA) | 65.00 Ų |
| XlogP | -0.90 |
| Atomic LogP (AlogP) | 0.08 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| CHEMBL3964960 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8991 | 89.91% |
| Caco-2 | + | 0.6585 | 65.85% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7433 | 74.33% |
| OATP2B1 inhibitior | - | 0.8487 | 84.87% |
| OATP1B1 inhibitior | + | 0.9539 | 95.39% |
| OATP1B3 inhibitior | + | 0.9631 | 96.31% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.8858 | 88.58% |
| P-glycoprotein inhibitior | - | 0.9511 | 95.11% |
| P-glycoprotein substrate | - | 0.8023 | 80.23% |
| CYP3A4 substrate | - | 0.5590 | 55.90% |
| CYP2C9 substrate | - | 0.5942 | 59.42% |
| CYP2D6 substrate | - | 0.8258 | 82.58% |
| CYP3A4 inhibition | - | 0.7980 | 79.80% |
| CYP2C9 inhibition | - | 0.7106 | 71.06% |
| CYP2C19 inhibition | + | 0.5254 | 52.54% |
| CYP2D6 inhibition | - | 0.8725 | 87.25% |
| CYP1A2 inhibition | - | 0.6439 | 64.39% |
| CYP2C8 inhibition | - | 0.8383 | 83.83% |
| CYP inhibitory promiscuity | - | 0.6232 | 62.32% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5366 | 53.66% |
| Eye corrosion | - | 0.9808 | 98.08% |
| Eye irritation | - | 0.6579 | 65.79% |
| Skin irritation | - | 0.7911 | 79.11% |
| Skin corrosion | - | 0.9634 | 96.34% |
| Ames mutagenesis | - | 0.5424 | 54.24% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5930 | 59.30% |
| Micronuclear | - | 0.5800 | 58.00% |
| Hepatotoxicity | + | 0.6200 | 62.00% |
| skin sensitisation | - | 0.8479 | 84.79% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | + | 0.4664 | 46.64% |
| Acute Oral Toxicity (c) | III | 0.5699 | 56.99% |
| Estrogen receptor binding | - | 0.7135 | 71.35% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | - | 0.7660 | 76.60% |
| Glucocorticoid receptor binding | - | 0.4917 | 49.17% |
| Aromatase binding | - | 0.8363 | 83.63% |
| PPAR gamma | - | 0.4917 | 49.17% |
| Honey bee toxicity | - | 0.9364 | 93.64% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6749 | 67.49% |
| Fish aquatic toxicity | - | 0.4841 | 48.41% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.29% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.53% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.77% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.21% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.52% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.03% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.41% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.00% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.11% | 99.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.74% | 98.75% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.09% | 94.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.79% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.45% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.39% | 95.89% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.18% | 92.88% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.83% | 92.62% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.72% | 90.71% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.25% | 92.94% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 80.09% | 95.92% |
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 | 134150361 |
| LOTUS | LTS0028444 |
| wikiData | Q105289689 |