2,3,5-Trimethyl-2,3-dihydropyran-6-one
| Internal ID | cbfe2b88-729a-4ac8-b5e6-0aa6dd3b1bb2 |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones |
| IUPAC Name | 2,3,5-trimethyl-2,3-dihydropyran-6-one |
| SMILES (Canonical) | CC1C=C(C(=O)OC1C)C |
| SMILES (Isomeric) | CC1C=C(C(=O)OC1C)C |
| InChI | InChI=1S/C8H12O2/c1-5-4-6(2)8(9)10-7(5)3/h4-5,7H,1-3H3 |
| InChI Key | JUFFREMNRZLSLX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C8H12O2 |
| Molecular Weight | 140.18 g/mol |
| Exact Mass | 140.083729621 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 1.51 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9935 | 99.35% |
| Caco-2 | + | 0.7045 | 70.45% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7261 | 72.61% |
| OATP2B1 inhibitior | - | 0.8669 | 86.69% |
| OATP1B1 inhibitior | + | 0.9279 | 92.79% |
| OATP1B3 inhibitior | + | 0.9765 | 97.65% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9261 | 92.61% |
| P-glycoprotein inhibitior | - | 0.9450 | 94.50% |
| P-glycoprotein substrate | - | 0.9741 | 97.41% |
| CYP3A4 substrate | - | 0.6501 | 65.01% |
| CYP2C9 substrate | - | 0.6108 | 61.08% |
| CYP2D6 substrate | - | 0.9002 | 90.02% |
| CYP3A4 inhibition | - | 0.9222 | 92.22% |
| CYP2C9 inhibition | - | 0.9607 | 96.07% |
| CYP2C19 inhibition | - | 0.7622 | 76.22% |
| CYP2D6 inhibition | - | 0.9553 | 95.53% |
| CYP1A2 inhibition | - | 0.8246 | 82.46% |
| CYP2C8 inhibition | - | 0.9871 | 98.71% |
| CYP inhibitory promiscuity | - | 0.7143 | 71.43% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7757 | 77.57% |
| Carcinogenicity (trinary) | Non-required | 0.5349 | 53.49% |
| Eye corrosion | - | 0.6114 | 61.14% |
| Eye irritation | + | 0.9217 | 92.17% |
| Skin irritation | + | 0.7875 | 78.75% |
| Skin corrosion | - | 0.9423 | 94.23% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7142 | 71.42% |
| Micronuclear | - | 0.5000 | 50.00% |
| Hepatotoxicity | + | 0.7899 | 78.99% |
| skin sensitisation | + | 0.5750 | 57.50% |
| Respiratory toxicity | - | 0.6333 | 63.33% |
| Reproductive toxicity | - | 0.5778 | 57.78% |
| Mitochondrial toxicity | - | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.5392 | 53.92% |
| Acute Oral Toxicity (c) | III | 0.5477 | 54.77% |
| Estrogen receptor binding | - | 0.9219 | 92.19% |
| Androgen receptor binding | - | 0.8587 | 85.87% |
| Thyroid receptor binding | - | 0.8604 | 86.04% |
| Glucocorticoid receptor binding | - | 0.9357 | 93.57% |
| Aromatase binding | - | 0.7997 | 79.97% |
| PPAR gamma | - | 0.9189 | 91.89% |
| Honey bee toxicity | - | 0.9137 | 91.37% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.7006 | 70.06% |
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 | 93.71% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.11% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.27% | 99.23% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 83.25% | 94.80% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.57% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.89% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 76707730 |
| LOTUS | LTS0004264 |
| wikiData | Q104169869 |