Pyrenocine K
| Internal ID | 0195b3ee-49a7-4518-bdaa-a8cb1b3eac5f |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives |
| IUPAC Name | (7R)-4-methoxy-7-(2-oxopropyl)-7,8-dihydro-5H-pyrano[4,3-b]pyran-2-one |
| SMILES (Canonical) | CC(=O)CC1CC2=C(CO1)C(=CC(=O)O2)OC |
| SMILES (Isomeric) | CC(=O)C[C@H]1CC2=C(CO1)C(=CC(=O)O2)OC |
| InChI | InChI=1S/C12H14O5/c1-7(13)3-8-4-11-9(6-16-8)10(15-2)5-12(14)17-11/h5,8H,3-4,6H2,1-2H3/t8-/m0/s1 |
| InChI Key | GUGDAUYYWAEZBO-QMMMGPOBSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C12H14O5 |
| Molecular Weight | 238.24 g/mol |
| Exact Mass | 238.08412354 g/mol |
| Topological Polar Surface Area (TPSA) | 61.80 Ų |
| XlogP | -0.60 |
| Atomic LogP (AlogP) | 1.07 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| (7R)-4-methoxy-7-(2-oxopropyl)-7,8-dihydro-5H-pyrano[4,3-b]pyran-2-one |
| (7R)-4-methoxy-7-(2-oxopropyl)-7,8-dihydro-5H-pyrano(4,3-b)pyran-2-one |
| RefChem:177509 |
| CHEMBL2288016 |
| CHEBI:218139 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9746 | 97.46% |
| Caco-2 | + | 0.7937 | 79.37% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7708 | 77.08% |
| OATP2B1 inhibitior | - | 0.8524 | 85.24% |
| OATP1B1 inhibitior | + | 0.9311 | 93.11% |
| OATP1B3 inhibitior | + | 0.9447 | 94.47% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.8550 | 85.50% |
| P-glycoprotein inhibitior | - | 0.8901 | 89.01% |
| P-glycoprotein substrate | - | 0.6660 | 66.60% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | + | 0.6201 | 62.01% |
| CYP2D6 substrate | - | 0.8514 | 85.14% |
| CYP3A4 inhibition | - | 0.5394 | 53.94% |
| CYP2C9 inhibition | + | 0.6624 | 66.24% |
| CYP2C19 inhibition | + | 0.6844 | 68.44% |
| CYP2D6 inhibition | - | 0.7937 | 79.37% |
| CYP1A2 inhibition | + | 0.7005 | 70.05% |
| CYP2C8 inhibition | - | 0.7832 | 78.32% |
| CYP inhibitory promiscuity | + | 0.5553 | 55.53% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9313 | 93.13% |
| Carcinogenicity (trinary) | Non-required | 0.6469 | 64.69% |
| Eye corrosion | - | 0.9548 | 95.48% |
| Eye irritation | - | 0.7142 | 71.42% |
| Skin irritation | - | 0.8778 | 87.78% |
| Skin corrosion | - | 0.9731 | 97.31% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3813 | 38.13% |
| Micronuclear | - | 0.5500 | 55.00% |
| Hepatotoxicity | + | 0.6427 | 64.27% |
| skin sensitisation | - | 0.7912 | 79.12% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.6134 | 61.34% |
| Acute Oral Toxicity (c) | III | 0.6166 | 61.66% |
| Estrogen receptor binding | - | 0.5838 | 58.38% |
| Androgen receptor binding | + | 0.5763 | 57.63% |
| Thyroid receptor binding | - | 0.7424 | 74.24% |
| Glucocorticoid receptor binding | - | 0.5650 | 56.50% |
| Aromatase binding | - | 0.7651 | 76.51% |
| PPAR gamma | + | 0.5369 | 53.69% |
| Honey bee toxicity | - | 0.9295 | 92.95% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.7349 | 73.49% |
| Fish aquatic toxicity | + | 0.9400 | 94.00% |
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 | 97.34% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.94% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.34% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.82% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.03% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.68% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.48% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.08% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.83% | 89.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.26% | 98.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.72% | 99.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.35% | 91.19% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.93% | 92.62% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.22% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 76334677 |
| LOTUS | LTS0157358 |
| wikiData | Q105020116 |