2-(2-Methyl-4-oxochromen-5-yl)acetic acid
| Internal ID | d946b937-cd1c-4a72-ae9c-954dfa956248 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones |
| IUPAC Name | 2-(2-methyl-4-oxochromen-5-yl)acetic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H10O4/c1-7-5-9(13)12-8(6-11(14)15)3-2-4-10(12)16-7/h2-5H,6H2,1H3,(H,14,15) |
| InChI Key | FDWIKIIKBRJSHK-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C12H10O4 |
| Molecular Weight | 218.20 g/mol |
| Exact Mass | 218.05790880 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 1.73 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| SCHEMBL29395038 |
| CHEBI:207467 |
| 2-(2-methyl-4-oxochromen-5-yl)acetic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9776 | 97.76% |
| Caco-2 | + | 0.5900 | 59.00% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.8286 | 82.86% |
| Subcellular localzation | Mitochondria | 0.6034 | 60.34% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9454 | 94.54% |
| OATP1B3 inhibitior | + | 0.9803 | 98.03% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9069 | 90.69% |
| P-glycoprotein inhibitior | - | 0.9722 | 97.22% |
| P-glycoprotein substrate | - | 0.9359 | 93.59% |
| CYP3A4 substrate | - | 0.6193 | 61.93% |
| CYP2C9 substrate | - | 0.6075 | 60.75% |
| CYP2D6 substrate | - | 0.9041 | 90.41% |
| CYP3A4 inhibition | - | 0.7905 | 79.05% |
| CYP2C9 inhibition | - | 0.9337 | 93.37% |
| CYP2C19 inhibition | - | 0.9607 | 96.07% |
| CYP2D6 inhibition | - | 0.9519 | 95.19% |
| CYP1A2 inhibition | - | 0.7659 | 76.59% |
| CYP2C8 inhibition | - | 0.8908 | 89.08% |
| CYP inhibitory promiscuity | - | 0.9477 | 94.77% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9213 | 92.13% |
| Carcinogenicity (trinary) | Non-required | 0.5339 | 53.39% |
| Eye corrosion | - | 0.9671 | 96.71% |
| Eye irritation | + | 0.6837 | 68.37% |
| Skin irritation | - | 0.6200 | 62.00% |
| Skin corrosion | - | 0.9499 | 94.99% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6614 | 66.14% |
| Micronuclear | + | 0.7659 | 76.59% |
| Hepatotoxicity | + | 0.5408 | 54.08% |
| skin sensitisation | - | 0.9274 | 92.74% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.7201 | 72.01% |
| Acute Oral Toxicity (c) | III | 0.7241 | 72.41% |
| Estrogen receptor binding | - | 0.8451 | 84.51% |
| Androgen receptor binding | - | 0.5055 | 50.55% |
| Thyroid receptor binding | - | 0.8450 | 84.50% |
| Glucocorticoid receptor binding | + | 0.6492 | 64.92% |
| Aromatase binding | - | 0.5946 | 59.46% |
| PPAR gamma | - | 0.4933 | 49.33% |
| Honey bee toxicity | - | 0.9776 | 97.76% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.7800 | 78.00% |
| Fish aquatic toxicity | + | 0.8047 | 80.47% |
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 | 96.95% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 96.22% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.45% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.72% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.18% | 86.33% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 86.23% | 89.63% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.53% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.58% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.13% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.12% | 99.23% |
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 | 11367949 |
| LOTUS | LTS0262360 |
| wikiData | Q77484451 |