4-Hydroxy-5-methyl-6-prop-1-enyloxan-2-one
| Internal ID | 3f52ad68-73fb-4a3d-86c7-a57ee891d7ba |
| Taxonomy | Organoheterocyclic compounds > Lactones > Delta valerolactones |
| IUPAC Name | 4-hydroxy-5-methyl-6-prop-1-enyloxan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H14O3/c1-3-4-8-6(2)7(10)5-9(11)12-8/h3-4,6-8,10H,5H2,1-2H3 |
| InChI Key | UHQLZADFLWDALF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C9H14O3 |
| Molecular Weight | 170.21 g/mol |
| Exact Mass | 170.094294304 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 0.88 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9873 | 98.73% |
| Caco-2 | + | 0.5776 | 57.76% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7399 | 73.99% |
| OATP2B1 inhibitior | - | 0.8633 | 86.33% |
| OATP1B1 inhibitior | + | 0.8872 | 88.72% |
| OATP1B3 inhibitior | + | 0.9787 | 97.87% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9287 | 92.87% |
| P-glycoprotein inhibitior | - | 0.9720 | 97.20% |
| P-glycoprotein substrate | - | 0.9151 | 91.51% |
| CYP3A4 substrate | - | 0.5967 | 59.67% |
| CYP2C9 substrate | - | 0.8537 | 85.37% |
| CYP2D6 substrate | - | 0.8640 | 86.40% |
| CYP3A4 inhibition | - | 0.9056 | 90.56% |
| CYP2C9 inhibition | - | 0.9924 | 99.24% |
| CYP2C19 inhibition | - | 0.9505 | 95.05% |
| CYP2D6 inhibition | - | 0.9678 | 96.78% |
| CYP1A2 inhibition | - | 0.9581 | 95.81% |
| CYP2C8 inhibition | - | 0.9864 | 98.64% |
| CYP inhibitory promiscuity | - | 0.9829 | 98.29% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8456 | 84.56% |
| Carcinogenicity (trinary) | Non-required | 0.6999 | 69.99% |
| Eye corrosion | - | 0.7593 | 75.93% |
| Eye irritation | - | 0.6691 | 66.91% |
| Skin irritation | + | 0.8031 | 80.31% |
| Skin corrosion | - | 0.7881 | 78.81% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6382 | 63.82% |
| Micronuclear | - | 0.5141 | 51.41% |
| Hepatotoxicity | + | 0.7573 | 75.73% |
| skin sensitisation | - | 0.7215 | 72.15% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | - | 0.6000 | 60.00% |
| Mitochondrial toxicity | - | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.6839 | 68.39% |
| Acute Oral Toxicity (c) | III | 0.6044 | 60.44% |
| Estrogen receptor binding | - | 0.9300 | 93.00% |
| Androgen receptor binding | - | 0.8881 | 88.81% |
| Thyroid receptor binding | - | 0.7783 | 77.83% |
| Glucocorticoid receptor binding | - | 0.8739 | 87.39% |
| Aromatase binding | - | 0.9163 | 91.63% |
| PPAR gamma | - | 0.8529 | 85.29% |
| Honey bee toxicity | - | 0.8614 | 86.14% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | - | 0.5360 | 53.60% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.22% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.65% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.28% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.89% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.72% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.31% | 85.14% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 81.17% | 91.49% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.24% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 72960744 |
| LOTUS | LTS0228195 |
| wikiData | Q104198224 |