7-Hydroxy-5-methoxy-2,3-dimethylchromone
| Internal ID | 07e88f96-c1c5-4018-aa87-9b36bfa64fd3 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones |
| IUPAC Name | 7-hydroxy-5-methoxy-2,3-dimethylchromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H12O4/c1-6-7(2)16-10-5-8(13)4-9(15-3)11(10)12(6)14/h4-5,13H,1-3H3 |
| InChI Key | QGWJPNGEPMJUDS-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C12H12O4 |
| Molecular Weight | 220.22 g/mol |
| Exact Mass | 220.07355886 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 2.12 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| 7-hydroxy-5-methoxy-2,3-dimethylchromone |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9846 | 98.46% |
| Caco-2 | + | 0.6132 | 61.32% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7237 | 72.37% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9048 | 90.48% |
| OATP1B3 inhibitior | + | 0.9931 | 99.31% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.8508 | 85.08% |
| P-glycoprotein inhibitior | - | 0.8989 | 89.89% |
| P-glycoprotein substrate | - | 0.8923 | 89.23% |
| CYP3A4 substrate | - | 0.5241 | 52.41% |
| CYP2C9 substrate | - | 0.8348 | 83.48% |
| CYP2D6 substrate | - | 0.8294 | 82.94% |
| CYP3A4 inhibition | - | 0.6586 | 65.86% |
| CYP2C9 inhibition | - | 0.9427 | 94.27% |
| CYP2C19 inhibition | - | 0.5570 | 55.70% |
| CYP2D6 inhibition | - | 0.8684 | 86.84% |
| CYP1A2 inhibition | + | 0.9717 | 97.17% |
| CYP2C8 inhibition | + | 0.4658 | 46.58% |
| CYP inhibitory promiscuity | + | 0.5065 | 50.65% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9413 | 94.13% |
| Carcinogenicity (trinary) | Non-required | 0.6188 | 61.88% |
| Eye corrosion | - | 0.9710 | 97.10% |
| Eye irritation | + | 0.8560 | 85.60% |
| Skin irritation | - | 0.7051 | 70.51% |
| Skin corrosion | - | 0.9897 | 98.97% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6321 | 63.21% |
| Micronuclear | + | 0.8259 | 82.59% |
| Hepatotoxicity | - | 0.6500 | 65.00% |
| skin sensitisation | - | 0.9571 | 95.71% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.5440 | 54.40% |
| Acute Oral Toxicity (c) | II | 0.5409 | 54.09% |
| Estrogen receptor binding | + | 0.6761 | 67.61% |
| Androgen receptor binding | + | 0.6149 | 61.49% |
| Thyroid receptor binding | - | 0.5117 | 51.17% |
| Glucocorticoid receptor binding | - | 0.5648 | 56.48% |
| Aromatase binding | + | 0.6874 | 68.74% |
| PPAR gamma | - | 0.5397 | 53.97% |
| Honey bee toxicity | - | 0.8912 | 89.12% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.8938 | 89.38% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.55% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.60% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.32% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.90% | 89.00% |
| CHEMBL3194 | P02766 | Transthyretin | 90.22% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.06% | 86.33% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 87.73% | 93.99% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.41% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.41% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.37% | 99.23% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.04% | 98.75% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.80% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.63% | 99.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 145721057 |
| LOTUS | LTS0193489 |
| wikiData | Q104195810 |