6-(3,5-Dimethylhexa-1,3-dienyl)-4-methoxy-3-methylpyran-2-one
| Internal ID | ff35961e-d162-4a21-a615-cee2251ed4a4 |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives |
| IUPAC Name | 6-(3,5-dimethylhexa-1,3-dienyl)-4-methoxy-3-methylpyran-2-one |
| SMILES (Canonical) | CC1=C(C=C(OC1=O)C=CC(=CC(C)C)C)OC |
| SMILES (Isomeric) | CC1=C(C=C(OC1=O)C=CC(=CC(C)C)C)OC |
| InChI | InChI=1S/C15H20O3/c1-10(2)8-11(3)6-7-13-9-14(17-5)12(4)15(16)18-13/h6-10H,1-5H3 |
| InChI Key | LFDOHNBSXGQBPQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H20O3 |
| Molecular Weight | 248.32 g/mol |
| Exact Mass | 248.14124450 g/mol |
| Topological Polar Surface Area (TPSA) | 35.50 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 3.57 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9931 | 99.31% |
| Caco-2 | + | 0.8657 | 86.57% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8370 | 83.70% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9044 | 90.44% |
| OATP1B3 inhibitior | + | 0.9806 | 98.06% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.4858 | 48.58% |
| P-glycoprotein inhibitior | - | 0.7501 | 75.01% |
| P-glycoprotein substrate | - | 0.8857 | 88.57% |
| CYP3A4 substrate | - | 0.5187 | 51.87% |
| CYP2C9 substrate | - | 0.6044 | 60.44% |
| CYP2D6 substrate | - | 0.8715 | 87.15% |
| CYP3A4 inhibition | - | 0.8851 | 88.51% |
| CYP2C9 inhibition | - | 0.8221 | 82.21% |
| CYP2C19 inhibition | + | 0.8464 | 84.64% |
| CYP2D6 inhibition | - | 0.9359 | 93.59% |
| CYP1A2 inhibition | + | 0.7308 | 73.08% |
| CYP2C8 inhibition | - | 0.7716 | 77.16% |
| CYP inhibitory promiscuity | + | 0.7729 | 77.29% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8158 | 81.58% |
| Carcinogenicity (trinary) | Non-required | 0.6205 | 62.05% |
| Eye corrosion | - | 0.8460 | 84.60% |
| Eye irritation | - | 0.5295 | 52.95% |
| Skin irritation | - | 0.5983 | 59.83% |
| Skin corrosion | - | 0.9825 | 98.25% |
| Ames mutagenesis | - | 0.6437 | 64.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4343 | 43.43% |
| Micronuclear | + | 0.5300 | 53.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.7684 | 76.84% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | - | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.6232 | 62.32% |
| Acute Oral Toxicity (c) | III | 0.7407 | 74.07% |
| Estrogen receptor binding | + | 0.7438 | 74.38% |
| Androgen receptor binding | - | 0.6279 | 62.79% |
| Thyroid receptor binding | - | 0.5125 | 51.25% |
| Glucocorticoid receptor binding | - | 0.5734 | 57.34% |
| Aromatase binding | + | 0.8759 | 87.59% |
| PPAR gamma | + | 0.7031 | 70.31% |
| Honey bee toxicity | - | 0.8103 | 81.03% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9518 | 95.18% |
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 | 94.32% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.75% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.47% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.59% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.01% | 98.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 89.36% | 97.21% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.99% | 89.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.60% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.82% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.18% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.68% | 99.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.17% | 98.75% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.03% | 95.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.33% | 91.07% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.04% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.31% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 72740008 |
| LOTUS | LTS0100986 |
| wikiData | Q105150964 |