3-(4-Methoxy-3-methyl-6-oxopyran-2-yl)prop-2-enoic acid
| Internal ID | 4d5fda97-938e-4f92-b469-07384b3efa23 |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives |
| IUPAC Name | 3-(4-methoxy-3-methyl-6-oxopyran-2-yl)prop-2-enoic acid |
| SMILES (Canonical) | CC1=C(OC(=O)C=C1OC)C=CC(=O)O |
| SMILES (Isomeric) | CC1=C(OC(=O)C=C1OC)C=CC(=O)O |
| InChI | InChI=1S/C10H10O5/c1-6-7(3-4-9(11)12)15-10(13)5-8(6)14-2/h3-5H,1-2H3,(H,11,12) |
| InChI Key | RKIATQDHYLUPSL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H10O5 |
| Molecular Weight | 210.18 g/mol |
| Exact Mass | 210.05282342 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 0.30 |
| Atomic LogP (AlogP) | 1.05 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9502 | 95.02% |
| Caco-2 | + | 0.4944 | 49.44% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.8327 | 83.27% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9136 | 91.36% |
| OATP1B3 inhibitior | + | 0.9819 | 98.19% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8815 | 88.15% |
| P-glycoprotein inhibitior | - | 0.9406 | 94.06% |
| P-glycoprotein substrate | - | 0.9385 | 93.85% |
| CYP3A4 substrate | - | 0.5893 | 58.93% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8977 | 89.77% |
| CYP3A4 inhibition | - | 0.8518 | 85.18% |
| CYP2C9 inhibition | - | 0.9260 | 92.60% |
| CYP2C19 inhibition | - | 0.7913 | 79.13% |
| CYP2D6 inhibition | - | 0.9397 | 93.97% |
| CYP1A2 inhibition | - | 0.8661 | 86.61% |
| CYP2C8 inhibition | - | 0.7141 | 71.41% |
| CYP inhibitory promiscuity | - | 0.8243 | 82.43% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8107 | 81.07% |
| Carcinogenicity (trinary) | Non-required | 0.6319 | 63.19% |
| Eye corrosion | - | 0.8500 | 85.00% |
| Eye irritation | + | 0.8128 | 81.28% |
| Skin irritation | - | 0.5395 | 53.95% |
| Skin corrosion | - | 0.9489 | 94.89% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7042 | 70.42% |
| Micronuclear | + | 0.7459 | 74.59% |
| Hepatotoxicity | - | 0.6125 | 61.25% |
| skin sensitisation | - | 0.8897 | 88.97% |
| Respiratory toxicity | - | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | - | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.6935 | 69.35% |
| Acute Oral Toxicity (c) | II | 0.6352 | 63.52% |
| Estrogen receptor binding | + | 0.5957 | 59.57% |
| Androgen receptor binding | + | 0.5645 | 56.45% |
| Thyroid receptor binding | - | 0.8320 | 83.20% |
| Glucocorticoid receptor binding | - | 0.5832 | 58.32% |
| Aromatase binding | - | 0.5819 | 58.19% |
| PPAR gamma | - | 0.6288 | 62.88% |
| Honey bee toxicity | - | 0.9425 | 94.25% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.7600 | 76.00% |
| Fish aquatic toxicity | + | 0.9119 | 91.19% |
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 | 93.64% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.35% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.95% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.57% | 89.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.37% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.01% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.05% | 94.45% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.59% | 95.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.54% | 99.23% |
| CHEMBL3194 | P02766 | Transthyretin | 80.20% | 90.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.19% | 90.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.14% | 85.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 85377595 |
| LOTUS | LTS0112221 |
| wikiData | Q104196679 |