8-Hydroxy-2-methyl-4-oxo-2,3-dihydrochromene-6-carboxylic acid
| Internal ID | c8f52cc0-e0af-4c2e-9248-64fe57a80bad |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones |
| IUPAC Name | 8-hydroxy-2-methyl-4-oxo-2,3-dihydrochromene-6-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H10O5/c1-5-2-8(12)7-3-6(11(14)15)4-9(13)10(7)16-5/h3-5,13H,2H2,1H3,(H,14,15) |
| InChI Key | XMKVEFVXTCIXPK-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C11H10O5 |
| Molecular Weight | 222.19 g/mol |
| Exact Mass | 222.05282342 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 1.44 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9508 | 95.08% |
| Caco-2 | - | 0.6504 | 65.04% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7056 | 70.56% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9081 | 90.81% |
| OATP1B3 inhibitior | + | 0.9747 | 97.47% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9686 | 96.86% |
| P-glycoprotein inhibitior | - | 0.9622 | 96.22% |
| P-glycoprotein substrate | - | 0.9178 | 91.78% |
| CYP3A4 substrate | - | 0.6101 | 61.01% |
| CYP2C9 substrate | - | 0.5528 | 55.28% |
| CYP2D6 substrate | - | 0.8226 | 82.26% |
| CYP3A4 inhibition | - | 0.9334 | 93.34% |
| CYP2C9 inhibition | - | 0.6304 | 63.04% |
| CYP2C19 inhibition | - | 0.8958 | 89.58% |
| CYP2D6 inhibition | - | 0.9172 | 91.72% |
| CYP1A2 inhibition | + | 0.5796 | 57.96% |
| CYP2C8 inhibition | - | 0.8622 | 86.22% |
| CYP inhibitory promiscuity | - | 0.9381 | 93.81% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5891 | 58.91% |
| Eye corrosion | - | 0.9641 | 96.41% |
| Eye irritation | + | 0.8970 | 89.70% |
| Skin irritation | - | 0.5628 | 56.28% |
| Skin corrosion | - | 0.9007 | 90.07% |
| Ames mutagenesis | - | 0.7254 | 72.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8148 | 81.48% |
| Micronuclear | + | 0.7559 | 75.59% |
| Hepatotoxicity | + | 0.7625 | 76.25% |
| skin sensitisation | - | 0.8111 | 81.11% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.6000 | 60.00% |
| Acute Oral Toxicity (c) | III | 0.5720 | 57.20% |
| Estrogen receptor binding | + | 0.5748 | 57.48% |
| Androgen receptor binding | - | 0.6083 | 60.83% |
| Thyroid receptor binding | - | 0.7580 | 75.80% |
| Glucocorticoid receptor binding | - | 0.5339 | 53.39% |
| Aromatase binding | - | 0.5630 | 56.30% |
| PPAR gamma | - | 0.5393 | 53.93% |
| Honey bee toxicity | - | 0.9393 | 93.93% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | + | 0.8562 | 85.62% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.59% | 83.82% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 94.50% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.20% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.04% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.04% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.16% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.96% | 99.23% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 89.73% | 93.40% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.49% | 89.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.26% | 90.71% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.21% | 93.04% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.56% | 99.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.97% | 91.19% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.49% | 92.94% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.65% | 96.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 101282315 |
| LOTUS | LTS0141733 |
| wikiData | Q105331185 |