2H-Pyran-2-one, 5-(hydroxymethyl)-4-methoxy-6-propyl-
| Internal ID | 2223261b-eb12-4c8b-a66a-71a459e93dab |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives |
| IUPAC Name | 5-(hydroxymethyl)-4-methoxy-6-propylpyran-2-one |
| SMILES (Canonical) | CCCC1=C(C(=CC(=O)O1)OC)CO |
| SMILES (Isomeric) | CCCC1=C(C(=CC(=O)O1)OC)CO |
| InChI | InChI=1S/C10H14O4/c1-3-4-8-7(6-11)9(13-2)5-10(12)14-8/h5,11H,3-4,6H2,1-2H3 |
| InChI Key | ZWMLESXRXFUSQE-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C10H14O4 |
| Molecular Weight | 198.22 g/mol |
| Exact Mass | 198.08920892 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 0.30 |
| Atomic LogP (AlogP) | 1.09 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| 2H-Pyran-2-one, 5-(hydroxymethyl)-4-methoxy-6-propyl- |
| SCHEMBL12704738 |
| ZWMLESXRXFUSQE-UHFFFAOYSA- |
| DTXSID50438536 |
| InChI=1/C10H14O4/c1-3-4-8-7(6-11)9(13-2)5-10(12)14-8/h5,11H,3-4,6H2,1-2H3 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9114 | 91.14% |
| Caco-2 | + | 0.8996 | 89.96% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8794 | 87.94% |
| OATP2B1 inhibitior | - | 0.8469 | 84.69% |
| OATP1B1 inhibitior | + | 0.8790 | 87.90% |
| OATP1B3 inhibitior | + | 0.9418 | 94.18% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.8066 | 80.66% |
| P-glycoprotein inhibitior | - | 0.9296 | 92.96% |
| P-glycoprotein substrate | - | 0.8429 | 84.29% |
| CYP3A4 substrate | - | 0.5986 | 59.86% |
| CYP2C9 substrate | - | 0.5903 | 59.03% |
| CYP2D6 substrate | - | 0.8531 | 85.31% |
| CYP3A4 inhibition | - | 0.5253 | 52.53% |
| CYP2C9 inhibition | - | 0.8044 | 80.44% |
| CYP2C19 inhibition | + | 0.6452 | 64.52% |
| CYP2D6 inhibition | - | 0.8860 | 88.60% |
| CYP1A2 inhibition | - | 0.5914 | 59.14% |
| CYP2C8 inhibition | - | 0.7844 | 78.44% |
| CYP inhibitory promiscuity | - | 0.6743 | 67.43% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.7405 | 74.05% |
| Eye corrosion | - | 0.9826 | 98.26% |
| Eye irritation | + | 0.7483 | 74.83% |
| Skin irritation | - | 0.8294 | 82.94% |
| Skin corrosion | - | 0.9775 | 97.75% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4520 | 45.20% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | - | 0.6978 | 69.78% |
| skin sensitisation | - | 0.7916 | 79.16% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.5556 | 55.56% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.7063 | 70.63% |
| Acute Oral Toxicity (c) | III | 0.5884 | 58.84% |
| Estrogen receptor binding | - | 0.6921 | 69.21% |
| Androgen receptor binding | - | 0.6245 | 62.45% |
| Thyroid receptor binding | - | 0.7088 | 70.88% |
| Glucocorticoid receptor binding | - | 0.7547 | 75.47% |
| Aromatase binding | - | 0.8889 | 88.89% |
| PPAR gamma | - | 0.6309 | 63.09% |
| Honey bee toxicity | - | 0.9393 | 93.93% |
| Biodegradation | + | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.6549 | 65.49% |
| Fish aquatic toxicity | + | 0.8816 | 88.16% |
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 | 94.39% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.08% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.13% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.41% | 94.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.87% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.92% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.55% | 99.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.43% | 96.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.00% | 94.45% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 84.51% | 93.99% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.57% | 94.73% |
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 | 10352700 |
| LOTUS | LTS0191264 |
| wikiData | Q77371523 |