5-Deoxy-7-hyrdoxypyrenocine M
| Internal ID | 796338e5-7aa1-4a8c-a4d8-eb0617041dcf |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives |
| IUPAC Name | 6-[(2R)-2-hydroxypentyl]-4-methoxy-5-methylpyran-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H18O4/c1-4-5-9(13)6-11-8(2)10(15-3)7-12(14)16-11/h7,9,13H,4-6H2,1-3H3/t9-/m1/s1 |
| InChI Key | OKNIHUHBCHHCOI-SECBINFHSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C12H18O4 |
| Molecular Weight | 226.27 g/mol |
| Exact Mass | 226.12050905 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 1.66 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| CHEMBL3965967 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9819 | 98.19% |
| Caco-2 | + | 0.9096 | 90.96% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7904 | 79.04% |
| OATP2B1 inhibitior | - | 0.8489 | 84.89% |
| OATP1B1 inhibitior | + | 0.8946 | 89.46% |
| OATP1B3 inhibitior | + | 0.9055 | 90.55% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.8471 | 84.71% |
| P-glycoprotein inhibitior | - | 0.9016 | 90.16% |
| P-glycoprotein substrate | - | 0.7914 | 79.14% |
| CYP3A4 substrate | - | 0.5651 | 56.51% |
| CYP2C9 substrate | - | 0.5903 | 59.03% |
| CYP2D6 substrate | - | 0.8349 | 83.49% |
| CYP3A4 inhibition | - | 0.8420 | 84.20% |
| CYP2C9 inhibition | - | 0.8847 | 88.47% |
| CYP2C19 inhibition | - | 0.7695 | 76.95% |
| CYP2D6 inhibition | - | 0.9268 | 92.68% |
| CYP1A2 inhibition | - | 0.7943 | 79.43% |
| CYP2C8 inhibition | - | 0.8853 | 88.53% |
| CYP inhibitory promiscuity | - | 0.9071 | 90.71% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8715 | 87.15% |
| Carcinogenicity (trinary) | Non-required | 0.7459 | 74.59% |
| Eye corrosion | - | 0.9821 | 98.21% |
| Eye irritation | - | 0.7601 | 76.01% |
| Skin irritation | - | 0.7436 | 74.36% |
| Skin corrosion | - | 0.9395 | 93.95% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4761 | 47.61% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.5056 | 50.56% |
| skin sensitisation | - | 0.8001 | 80.01% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.6701 | 67.01% |
| Acute Oral Toxicity (c) | III | 0.6653 | 66.53% |
| Estrogen receptor binding | - | 0.6644 | 66.44% |
| Androgen receptor binding | - | 0.6171 | 61.71% |
| Thyroid receptor binding | - | 0.6350 | 63.50% |
| Glucocorticoid receptor binding | - | 0.4673 | 46.73% |
| Aromatase binding | - | 0.7892 | 78.92% |
| PPAR gamma | + | 0.5320 | 53.20% |
| Honey bee toxicity | - | 0.9266 | 92.66% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9220 | 92.20% |
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 | 96.27% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.38% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.05% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.17% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.88% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.46% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.45% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.45% | 90.71% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.48% | 91.11% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.13% | 97.21% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.66% | 85.14% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.64% | 98.75% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.65% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 134150679 |
| LOTUS | LTS0151693 |
| wikiData | Q105193654 |