2-(1,4-Dihydroxypentyl)-4-methoxy-2,3-dihydropyran-6-one
| Internal ID | bd71271d-6609-412f-85b5-cb9e1d8b5aff |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones |
| IUPAC Name | 2-(1,4-dihydroxypentyl)-4-methoxy-2,3-dihydropyran-6-one |
| SMILES (Canonical) | CC(CCC(C1CC(=CC(=O)O1)OC)O)O |
| SMILES (Isomeric) | CC(CCC(C1CC(=CC(=O)O1)OC)O)O |
| InChI | InChI=1S/C11H18O5/c1-7(12)3-4-9(13)10-5-8(15-2)6-11(14)16-10/h6-7,9-10,12-13H,3-5H2,1-2H3 |
| InChI Key | JNGSJLQFQBDUEC-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C11H18O5 |
| Molecular Weight | 230.26 g/mol |
| Exact Mass | 230.11542367 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 0.30 |
| Atomic LogP (AlogP) | 0.35 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9381 | 93.81% |
| Caco-2 | - | 0.5827 | 58.27% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7657 | 76.57% |
| OATP2B1 inhibitior | - | 0.8536 | 85.36% |
| OATP1B1 inhibitior | + | 0.9274 | 92.74% |
| OATP1B3 inhibitior | + | 0.9309 | 93.09% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.9504 | 95.04% |
| P-glycoprotein inhibitior | - | 0.9213 | 92.13% |
| P-glycoprotein substrate | - | 0.8003 | 80.03% |
| CYP3A4 substrate | - | 0.5108 | 51.08% |
| CYP2C9 substrate | - | 0.6385 | 63.85% |
| CYP2D6 substrate | - | 0.8852 | 88.52% |
| CYP3A4 inhibition | - | 0.9252 | 92.52% |
| CYP2C9 inhibition | - | 0.9637 | 96.37% |
| CYP2C19 inhibition | - | 0.8254 | 82.54% |
| CYP2D6 inhibition | - | 0.9090 | 90.90% |
| CYP1A2 inhibition | - | 0.8780 | 87.80% |
| CYP2C8 inhibition | - | 0.9797 | 97.97% |
| CYP inhibitory promiscuity | - | 0.9529 | 95.29% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9143 | 91.43% |
| Carcinogenicity (trinary) | Non-required | 0.7549 | 75.49% |
| Eye corrosion | - | 0.9621 | 96.21% |
| Eye irritation | - | 0.8956 | 89.56% |
| Skin irritation | - | 0.7099 | 70.99% |
| Skin corrosion | - | 0.9541 | 95.41% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7336 | 73.36% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.6516 | 65.16% |
| skin sensitisation | - | 0.8370 | 83.70% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.5222 | 52.22% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.6134 | 61.34% |
| Acute Oral Toxicity (c) | III | 0.4986 | 49.86% |
| Estrogen receptor binding | - | 0.7229 | 72.29% |
| Androgen receptor binding | - | 0.6331 | 63.31% |
| Thyroid receptor binding | + | 0.5536 | 55.36% |
| Glucocorticoid receptor binding | - | 0.4702 | 47.02% |
| Aromatase binding | - | 0.8561 | 85.61% |
| PPAR gamma | - | 0.5947 | 59.47% |
| Honey bee toxicity | - | 0.8903 | 89.03% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.8000 | 80.00% |
| Fish aquatic toxicity | + | 0.7697 | 76.97% |
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 | 95.92% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.81% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.97% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.88% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.23% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.29% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.74% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.58% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.88% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.12% | 90.71% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.38% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139586259 |
| LOTUS | LTS0191159 |
| wikiData | Q77502491 |