7-Hydroxy-2,3-dimethyl-4-oxochromene-5-carboxylic acid
| Internal ID | 71ffe2fc-cb22-4cee-8ccb-240c5b3713c3 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones |
| IUPAC Name | 7-hydroxy-2,3-dimethyl-4-oxochromene-5-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H10O5/c1-5-6(2)17-9-4-7(13)3-8(12(15)16)10(9)11(5)14/h3-4,13H,1-2H3,(H,15,16) |
| InChI Key | FIXZYEAYBXAIJO-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C12H10O5 |
| Molecular Weight | 234.20 g/mol |
| Exact Mass | 234.05282342 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 1.81 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9447 | 94.47% |
| Caco-2 | - | 0.5802 | 58.02% |
| Blood Brain Barrier | - | 0.9000 | 90.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7815 | 78.15% |
| OATP2B1 inhibitior | - | 0.7261 | 72.61% |
| OATP1B1 inhibitior | + | 0.8613 | 86.13% |
| OATP1B3 inhibitior | + | 0.9561 | 95.61% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9233 | 92.33% |
| P-glycoprotein inhibitior | - | 0.9376 | 93.76% |
| P-glycoprotein substrate | - | 0.9175 | 91.75% |
| CYP3A4 substrate | - | 0.6594 | 65.94% |
| CYP2C9 substrate | - | 0.6000 | 60.00% |
| CYP2D6 substrate | - | 0.9122 | 91.22% |
| CYP3A4 inhibition | - | 0.8980 | 89.80% |
| CYP2C9 inhibition | + | 0.6434 | 64.34% |
| CYP2C19 inhibition | - | 0.9496 | 94.96% |
| CYP2D6 inhibition | - | 0.9457 | 94.57% |
| CYP1A2 inhibition | - | 0.6971 | 69.71% |
| CYP2C8 inhibition | - | 0.7224 | 72.24% |
| CYP inhibitory promiscuity | - | 0.8573 | 85.73% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9713 | 97.13% |
| Carcinogenicity (trinary) | Non-required | 0.6864 | 68.64% |
| Eye corrosion | - | 0.9891 | 98.91% |
| Eye irritation | + | 0.9258 | 92.58% |
| Skin irritation | - | 0.5806 | 58.06% |
| Skin corrosion | - | 0.9579 | 95.79% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8183 | 81.83% |
| Micronuclear | + | 0.9400 | 94.00% |
| Hepatotoxicity | + | 0.5474 | 54.74% |
| skin sensitisation | - | 0.9346 | 93.46% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.5461 | 54.61% |
| Acute Oral Toxicity (c) | II | 0.5367 | 53.67% |
| Estrogen receptor binding | - | 0.4826 | 48.26% |
| Androgen receptor binding | + | 0.6692 | 66.92% |
| Thyroid receptor binding | - | 0.7694 | 76.94% |
| Glucocorticoid receptor binding | + | 0.5943 | 59.43% |
| Aromatase binding | + | 0.5885 | 58.85% |
| PPAR gamma | - | 0.6059 | 60.59% |
| Honey bee toxicity | - | 0.9647 | 96.47% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.7500 | 75.00% |
| Fish aquatic toxicity | + | 0.9755 | 97.55% |
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 |
|---|---|---|---|---|
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 95.21% | 87.67% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.85% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.51% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.41% | 95.56% |
| CHEMBL3194 | P02766 | Transthyretin | 92.22% | 90.71% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 90.27% | 94.42% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.26% | 89.00% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 90.02% | 81.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.79% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.18% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.06% | 94.73% |
| CHEMBL1811 | P34995 | Prostanoid EP1 receptor | 82.19% | 95.71% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.08% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163187707 |
| LOTUS | LTS0172644 |
| wikiData | Q104995926 |