3-Methyl-6-pent-2-en-2-ylpyran-2-one
| Internal ID | 5c4bde21-15a2-4d71-a734-babdc16fd548 |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives |
| IUPAC Name | 3-methyl-6-pent-2-en-2-ylpyran-2-one |
| SMILES (Canonical) | CCC=C(C)C1=CC=C(C(=O)O1)C |
| SMILES (Isomeric) | CCC=C(C)C1=CC=C(C(=O)O1)C |
| InChI | InChI=1S/C11H14O2/c1-4-5-8(2)10-7-6-9(3)11(12)13-10/h5-7H,4H2,1-3H3 |
| InChI Key | PBQULXLDQBOQEV-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C11H14O2 |
| Molecular Weight | 178.23 g/mol |
| Exact Mass | 178.099379685 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 2.76 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9971 | 99.71% |
| Caco-2 | + | 0.8617 | 86.17% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7183 | 71.83% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9211 | 92.11% |
| OATP1B3 inhibitior | + | 0.9676 | 96.76% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.7763 | 77.63% |
| P-glycoprotein inhibitior | - | 0.9487 | 94.87% |
| P-glycoprotein substrate | - | 0.9320 | 93.20% |
| CYP3A4 substrate | - | 0.6592 | 65.92% |
| CYP2C9 substrate | - | 0.6273 | 62.73% |
| CYP2D6 substrate | - | 0.8462 | 84.62% |
| CYP3A4 inhibition | - | 0.8424 | 84.24% |
| CYP2C9 inhibition | - | 0.7317 | 73.17% |
| CYP2C19 inhibition | + | 0.6286 | 62.86% |
| CYP2D6 inhibition | - | 0.8924 | 89.24% |
| CYP1A2 inhibition | + | 0.7068 | 70.68% |
| CYP2C8 inhibition | - | 0.8103 | 81.03% |
| CYP inhibitory promiscuity | + | 0.7431 | 74.31% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8113 | 81.13% |
| Carcinogenicity (trinary) | Non-required | 0.5901 | 59.01% |
| Eye corrosion | - | 0.9168 | 91.68% |
| Eye irritation | + | 0.6829 | 68.29% |
| Skin irritation | + | 0.5937 | 59.37% |
| Skin corrosion | - | 0.9040 | 90.40% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6610 | 66.10% |
| Micronuclear | - | 0.7141 | 71.41% |
| Hepatotoxicity | + | 0.6500 | 65.00% |
| skin sensitisation | + | 0.7236 | 72.36% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.5111 | 51.11% |
| Mitochondrial toxicity | - | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.8137 | 81.37% |
| Acute Oral Toxicity (c) | III | 0.6981 | 69.81% |
| Estrogen receptor binding | - | 0.8751 | 87.51% |
| Androgen receptor binding | - | 0.7632 | 76.32% |
| Thyroid receptor binding | - | 0.8421 | 84.21% |
| Glucocorticoid receptor binding | - | 0.7410 | 74.10% |
| Aromatase binding | - | 0.5598 | 55.98% |
| PPAR gamma | - | 0.7547 | 75.47% |
| Honey bee toxicity | - | 0.9474 | 94.74% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.9680 | 96.80% |
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 | 95.84% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.26% | 94.73% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 90.57% | 93.65% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.49% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.29% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.10% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.88% | 94.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.38% | 95.50% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.32% | 89.34% |
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 | 76018278 |
| LOTUS | LTS0198892 |
| wikiData | Q104194223 |