4-Hydroxy-5-methyl-6-propan-2-yloxan-2-one
| Internal ID | 43aab8df-967e-4dcc-aa81-eab7e6a40104 |
| Taxonomy | Organoheterocyclic compounds > Lactones > Delta valerolactones |
| IUPAC Name | 4-hydroxy-5-methyl-6-propan-2-yloxan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H16O3/c1-5(2)9-6(3)7(10)4-8(11)12-9/h5-7,9-10H,4H2,1-3H3 |
| InChI Key | GZGROEXVPWSNDV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C9H16O3 |
| Molecular Weight | 172.22 g/mol |
| Exact Mass | 172.109944368 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 0.95 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9825 | 98.25% |
| Caco-2 | - | 0.5362 | 53.62% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7798 | 77.98% |
| OATP2B1 inhibitior | - | 0.8461 | 84.61% |
| OATP1B1 inhibitior | + | 0.9345 | 93.45% |
| OATP1B3 inhibitior | + | 0.9732 | 97.32% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9716 | 97.16% |
| P-glycoprotein inhibitior | - | 0.9371 | 93.71% |
| P-glycoprotein substrate | - | 0.9460 | 94.60% |
| CYP3A4 substrate | - | 0.5982 | 59.82% |
| CYP2C9 substrate | - | 0.5888 | 58.88% |
| CYP2D6 substrate | - | 0.8457 | 84.57% |
| CYP3A4 inhibition | - | 0.9736 | 97.36% |
| CYP2C9 inhibition | - | 0.9801 | 98.01% |
| CYP2C19 inhibition | - | 0.9662 | 96.62% |
| CYP2D6 inhibition | - | 0.9631 | 96.31% |
| CYP1A2 inhibition | - | 0.9528 | 95.28% |
| CYP2C8 inhibition | - | 0.9944 | 99.44% |
| CYP inhibitory promiscuity | - | 0.9926 | 99.26% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.8428 | 84.28% |
| Carcinogenicity (trinary) | Non-required | 0.7342 | 73.42% |
| Eye corrosion | - | 0.7937 | 79.37% |
| Eye irritation | + | 0.5379 | 53.79% |
| Skin irritation | + | 0.6939 | 69.39% |
| Skin corrosion | - | 0.8230 | 82.30% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7042 | 70.42% |
| Micronuclear | - | 0.6141 | 61.41% |
| Hepatotoxicity | + | 0.6730 | 67.30% |
| skin sensitisation | - | 0.8054 | 80.54% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | - | 0.6333 | 63.33% |
| Mitochondrial toxicity | - | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.6110 | 61.10% |
| Acute Oral Toxicity (c) | III | 0.7222 | 72.22% |
| Estrogen receptor binding | - | 0.7118 | 71.18% |
| Androgen receptor binding | - | 0.8292 | 82.92% |
| Thyroid receptor binding | - | 0.7813 | 78.13% |
| Glucocorticoid receptor binding | - | 0.8871 | 88.71% |
| Aromatase binding | - | 0.8670 | 86.70% |
| PPAR gamma | - | 0.8016 | 80.16% |
| Honey bee toxicity | - | 0.8797 | 87.97% |
| Biodegradation | + | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.5450 | 54.50% |
| Fish aquatic toxicity | - | 0.6565 | 65.65% |
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 | 92.97% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.25% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.38% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.12% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.03% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.02% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.52% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.30% | 90.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.19% | 93.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.74% | 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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| There are no matching plants. |
| PubChem | 72775233 |
| LOTUS | LTS0018931 |
| wikiData | Q104167624 |