3-(5-Methylidene-2-oxo-6-penta-1,3-dienylpyran-3-yl)propanoic acid
| Internal ID | 37fac418-75fc-419f-9739-62b84a54ccb0 |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones |
| IUPAC Name | 3-(5-methylidene-2-oxo-6-penta-1,3-dienylpyran-3-yl)propanoic acid |
| SMILES (Canonical) | CC=CC=CC1C(=C)C=C(C(=O)O1)CCC(=O)O |
| SMILES (Isomeric) | CC=CC=CC1C(=C)C=C(C(=O)O1)CCC(=O)O |
| InChI | InChI=1S/C14H16O4/c1-3-4-5-6-12-10(2)9-11(14(17)18-12)7-8-13(15)16/h3-6,9,12H,2,7-8H2,1H3,(H,15,16) |
| InChI Key | XMBYWWHLSMXSPA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H16O4 |
| Molecular Weight | 248.27 g/mol |
| Exact Mass | 248.10485899 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 2.39 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9279 | 92.79% |
| Caco-2 | - | 0.6121 | 61.21% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8722 | 87.22% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8007 | 80.07% |
| OATP1B3 inhibitior | + | 0.9646 | 96.46% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.8653 | 86.53% |
| P-glycoprotein inhibitior | - | 0.9683 | 96.83% |
| P-glycoprotein substrate | - | 0.8915 | 89.15% |
| CYP3A4 substrate | - | 0.5138 | 51.38% |
| CYP2C9 substrate | - | 0.7977 | 79.77% |
| CYP2D6 substrate | - | 0.8975 | 89.75% |
| CYP3A4 inhibition | - | 0.8360 | 83.60% |
| CYP2C9 inhibition | - | 0.9457 | 94.57% |
| CYP2C19 inhibition | - | 0.8881 | 88.81% |
| CYP2D6 inhibition | - | 0.9319 | 93.19% |
| CYP1A2 inhibition | - | 0.9579 | 95.79% |
| CYP2C8 inhibition | - | 0.8184 | 81.84% |
| CYP inhibitory promiscuity | - | 0.9714 | 97.14% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8869 | 88.69% |
| Carcinogenicity (trinary) | Non-required | 0.7000 | 70.00% |
| Eye corrosion | - | 0.9257 | 92.57% |
| Eye irritation | - | 0.6834 | 68.34% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.8310 | 83.10% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5644 | 56.44% |
| Micronuclear | - | 0.6841 | 68.41% |
| Hepatotoxicity | + | 0.5177 | 51.77% |
| skin sensitisation | - | 0.6242 | 62.42% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.7579 | 75.79% |
| Acute Oral Toxicity (c) | III | 0.6573 | 65.73% |
| Estrogen receptor binding | - | 0.4773 | 47.73% |
| Androgen receptor binding | - | 0.6369 | 63.69% |
| Thyroid receptor binding | - | 0.5587 | 55.87% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | + | 0.5460 | 54.60% |
| PPAR gamma | - | 0.5519 | 55.19% |
| Honey bee toxicity | - | 0.9236 | 92.36% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.7800 | 78.00% |
| Fish aquatic toxicity | + | 0.6578 | 65.78% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 94.97% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.33% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.92% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.08% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.21% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.02% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.04% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.01% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.06% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.78% | 94.73% |
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 | 5259625 |
| LOTUS | LTS0172430 |
| wikiData | Q104201127 |