3-(2,6-Dimethyl-4-oxopyran-3-yl)-3-methoxyprop-2-enoic acid
| Internal ID | 1b212a1b-ff05-40c3-86f6-2678af52d171 |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives |
| IUPAC Name | 3-(2,6-dimethyl-4-oxopyran-3-yl)-3-methoxyprop-2-enoic acid |
| SMILES (Canonical) | CC1=CC(=O)C(=C(O1)C)C(=CC(=O)O)OC |
| SMILES (Isomeric) | CC1=CC(=O)C(=C(O1)C)C(=CC(=O)O)OC |
| InChI | InChI=1S/C11H12O5/c1-6-4-8(12)11(7(2)16-6)9(15-3)5-10(13)14/h4-5H,1-3H3,(H,13,14) |
| InChI Key | JMMYNIBVDWEZBT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C11H12O5 |
| Molecular Weight | 224.21 g/mol |
| Exact Mass | 224.06847348 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | 1.33 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9611 | 96.11% |
| Caco-2 | + | 0.6513 | 65.13% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8182 | 81.82% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9195 | 91.95% |
| OATP1B3 inhibitior | + | 0.9664 | 96.64% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9675 | 96.75% |
| P-glycoprotein inhibitior | - | 0.9343 | 93.43% |
| P-glycoprotein substrate | - | 0.9331 | 93.31% |
| CYP3A4 substrate | - | 0.5829 | 58.29% |
| CYP2C9 substrate | - | 0.7953 | 79.53% |
| CYP2D6 substrate | - | 0.9192 | 91.92% |
| CYP3A4 inhibition | - | 0.8860 | 88.60% |
| CYP2C9 inhibition | - | 0.9605 | 96.05% |
| CYP2C19 inhibition | - | 0.7416 | 74.16% |
| CYP2D6 inhibition | - | 0.9455 | 94.55% |
| CYP1A2 inhibition | - | 0.8076 | 80.76% |
| CYP2C8 inhibition | - | 0.8614 | 86.14% |
| CYP inhibitory promiscuity | - | 0.7500 | 75.00% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8210 | 82.10% |
| Carcinogenicity (trinary) | Non-required | 0.5052 | 50.52% |
| Eye corrosion | - | 0.9232 | 92.32% |
| Eye irritation | + | 0.8188 | 81.88% |
| Skin irritation | - | 0.6077 | 60.77% |
| Skin corrosion | - | 0.9726 | 97.26% |
| Ames mutagenesis | - | 0.6324 | 63.24% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5746 | 57.46% |
| Micronuclear | + | 0.7459 | 74.59% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.8872 | 88.72% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | - | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.4502 | 45.02% |
| Acute Oral Toxicity (c) | II | 0.7158 | 71.58% |
| Estrogen receptor binding | - | 0.6049 | 60.49% |
| Androgen receptor binding | - | 0.5538 | 55.38% |
| Thyroid receptor binding | - | 0.8143 | 81.43% |
| Glucocorticoid receptor binding | - | 0.7222 | 72.22% |
| Aromatase binding | - | 0.5798 | 57.98% |
| PPAR gamma | - | 0.6520 | 65.20% |
| Honey bee toxicity | - | 0.9227 | 92.27% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.7900 | 79.00% |
| Fish aquatic toxicity | + | 0.9383 | 93.83% |
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 |
|---|---|---|---|---|
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.93% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.71% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.17% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.27% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.69% | 96.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.65% | 94.45% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.36% | 95.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.70% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.38% | 99.17% |
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 | 85247615 |
| LOTUS | LTS0222685 |
| wikiData | Q105131540 |