2-Methoxy-3-methyl-6-(3-methylpenta-1,3-dienyl)pyran-4-one
| Internal ID | 1d4f270c-ac5f-45cd-980b-3a74e8a0f2dc |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives |
| IUPAC Name | 2-methoxy-3-methyl-6-(3-methylpenta-1,3-dienyl)pyran-4-one |
| SMILES (Canonical) | CC=C(C)C=CC1=CC(=O)C(=C(O1)OC)C |
| SMILES (Isomeric) | CC=C(C)C=CC1=CC(=O)C(=C(O1)OC)C |
| InChI | InChI=1S/C13H16O3/c1-5-9(2)6-7-11-8-12(14)10(3)13(15-4)16-11/h5-8H,1-4H3 |
| InChI Key | UHDRCPRMNIQCES-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H16O3 |
| Molecular Weight | 220.26 g/mol |
| Exact Mass | 220.109944368 g/mol |
| Topological Polar Surface Area (TPSA) | 35.50 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 2.94 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9929 | 99.29% |
| Caco-2 | + | 0.8646 | 86.46% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.8035 | 80.35% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9134 | 91.34% |
| OATP1B3 inhibitior | + | 0.9832 | 98.32% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.6032 | 60.32% |
| P-glycoprotein inhibitior | - | 0.8245 | 82.45% |
| P-glycoprotein substrate | - | 0.9004 | 90.04% |
| CYP3A4 substrate | - | 0.5237 | 52.37% |
| CYP2C9 substrate | - | 0.6317 | 63.17% |
| CYP2D6 substrate | - | 0.8372 | 83.72% |
| CYP3A4 inhibition | - | 0.8922 | 89.22% |
| CYP2C9 inhibition | - | 0.9396 | 93.96% |
| CYP2C19 inhibition | + | 0.7648 | 76.48% |
| CYP2D6 inhibition | - | 0.9579 | 95.79% |
| CYP1A2 inhibition | + | 0.6803 | 68.03% |
| CYP2C8 inhibition | - | 0.8343 | 83.43% |
| CYP inhibitory promiscuity | + | 0.7629 | 76.29% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8358 | 83.58% |
| Carcinogenicity (trinary) | Non-required | 0.6139 | 61.39% |
| Eye corrosion | - | 0.8119 | 81.19% |
| Eye irritation | + | 0.6217 | 62.17% |
| Skin irritation | - | 0.5334 | 53.34% |
| Skin corrosion | - | 0.9862 | 98.62% |
| Ames mutagenesis | - | 0.6470 | 64.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4436 | 44.36% |
| Micronuclear | + | 0.6059 | 60.59% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8088 | 80.88% |
| Respiratory toxicity | - | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | - | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.5940 | 59.40% |
| Acute Oral Toxicity (c) | III | 0.6305 | 63.05% |
| Estrogen receptor binding | + | 0.5265 | 52.65% |
| Androgen receptor binding | - | 0.5820 | 58.20% |
| Thyroid receptor binding | - | 0.5620 | 56.20% |
| Glucocorticoid receptor binding | - | 0.5342 | 53.42% |
| Aromatase binding | + | 0.7976 | 79.76% |
| PPAR gamma | + | 0.6741 | 67.41% |
| Honey bee toxicity | - | 0.8788 | 87.88% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9286 | 92.86% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.14% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.91% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.06% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.10% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.80% | 94.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.81% | 96.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.30% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.08% | 89.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.06% | 97.21% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.32% | 93.99% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.76% | 96.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.42% | 99.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
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| PubChem | 74034211 |
| LOTUS | LTS0257399 |
| wikiData | Q105272724 |