5-(hydroxymethyl)-4-methoxy-6-propyl-2H-pyran-2-ol
| Internal ID | 1afda793-28a6-4345-a840-9c54907ae11f |
| Taxonomy | Organoheterocyclic compounds > Pyrans |
| IUPAC Name | 5-(hydroxymethyl)-4-methoxy-6-propyl-2H-pyran-2-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H16O4/c1-3-4-8-7(6-11)9(13-2)5-10(12)14-8/h5,10-12H,3-4,6H2,1-2H3 |
| InChI Key | PNESTIDLKFVVIG-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C10H16O4 |
| Molecular Weight | 200.23 g/mol |
| Exact Mass | 200.10485899 g/mol |
| Topological Polar Surface Area (TPSA) | 58.90 Ų |
| XlogP | 0.10 |
| Atomic LogP (AlogP) | 0.91 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7800 | 78.00% |
| Caco-2 | + | 0.7607 | 76.07% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7703 | 77.03% |
| OATP2B1 inhibitior | - | 0.8465 | 84.65% |
| OATP1B1 inhibitior | + | 0.9018 | 90.18% |
| OATP1B3 inhibitior | + | 0.9531 | 95.31% |
| MATE1 inhibitior | - | 0.9012 | 90.12% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.9197 | 91.97% |
| P-glycoprotein inhibitior | - | 0.9397 | 93.97% |
| P-glycoprotein substrate | - | 0.8192 | 81.92% |
| CYP3A4 substrate | - | 0.6019 | 60.19% |
| CYP2C9 substrate | - | 0.8199 | 81.99% |
| CYP2D6 substrate | - | 0.8175 | 81.75% |
| CYP3A4 inhibition | + | 0.5423 | 54.23% |
| CYP2C9 inhibition | - | 0.9184 | 91.84% |
| CYP2C19 inhibition | - | 0.6318 | 63.18% |
| CYP2D6 inhibition | - | 0.8709 | 87.09% |
| CYP1A2 inhibition | - | 0.7371 | 73.71% |
| CYP2C8 inhibition | - | 0.6956 | 69.56% |
| CYP inhibitory promiscuity | - | 0.6202 | 62.02% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.7206 | 72.06% |
| Eye corrosion | - | 0.9821 | 98.21% |
| Eye irritation | + | 0.6438 | 64.38% |
| Skin irritation | - | 0.8007 | 80.07% |
| Skin corrosion | - | 0.9764 | 97.64% |
| Ames mutagenesis | + | 0.5076 | 50.76% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4913 | 49.13% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | - | 0.6340 | 63.40% |
| skin sensitisation | - | 0.8211 | 82.11% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.5889 | 58.89% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.6385 | 63.85% |
| Acute Oral Toxicity (c) | III | 0.6354 | 63.54% |
| Estrogen receptor binding | - | 0.9048 | 90.48% |
| Androgen receptor binding | - | 0.8115 | 81.15% |
| Thyroid receptor binding | - | 0.6830 | 68.30% |
| Glucocorticoid receptor binding | - | 0.8264 | 82.64% |
| Aromatase binding | - | 0.9384 | 93.84% |
| PPAR gamma | - | 0.7524 | 75.24% |
| Honey bee toxicity | - | 0.9201 | 92.01% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.7707 | 77.07% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.31% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.37% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.38% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.83% | 86.33% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.95% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.20% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.19% | 90.00% |
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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| There are no matching plants. |
| PubChem | 44566907 |
| LOTUS | LTS0174550 |
| wikiData | Q105211891 |