5-Hydroxy-2,7-dimethoxy-6-methylchromen-4-one
| Internal ID | 855a7826-223d-4c84-ae2c-f3b97105d59d |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones > 2-methoxychromones |
| IUPAC Name | 5-hydroxy-2,7-dimethoxy-6-methylchromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H12O5/c1-6-8(15-2)5-9-11(12(6)14)7(13)4-10(16-3)17-9/h4-5,14H,1-3H3 |
| InChI Key | KWAXFAWILHCOED-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C12H12O5 |
| Molecular Weight | 236.22 g/mol |
| Exact Mass | 236.06847348 g/mol |
| Topological Polar Surface Area (TPSA) | 65.00 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 1.82 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9741 | 97.41% |
| Caco-2 | + | 0.6756 | 67.56% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.6806 | 68.06% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8831 | 88.31% |
| OATP1B3 inhibitior | + | 0.9772 | 97.72% |
| MATE1 inhibitior | - | 0.6000 | 60.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.8600 | 86.00% |
| P-glycoprotein inhibitior | - | 0.7334 | 73.34% |
| P-glycoprotein substrate | - | 0.8654 | 86.54% |
| CYP3A4 substrate | - | 0.5306 | 53.06% |
| CYP2C9 substrate | - | 0.6360 | 63.60% |
| CYP2D6 substrate | - | 0.8410 | 84.10% |
| CYP3A4 inhibition | - | 0.8509 | 85.09% |
| CYP2C9 inhibition | - | 0.9518 | 95.18% |
| CYP2C19 inhibition | - | 0.9088 | 90.88% |
| CYP2D6 inhibition | - | 0.9310 | 93.10% |
| CYP1A2 inhibition | + | 0.8575 | 85.75% |
| CYP2C8 inhibition | - | 0.6828 | 68.28% |
| CYP inhibitory promiscuity | - | 0.6848 | 68.48% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9513 | 95.13% |
| Carcinogenicity (trinary) | Non-required | 0.5701 | 57.01% |
| Eye corrosion | - | 0.9719 | 97.19% |
| Eye irritation | + | 0.7167 | 71.67% |
| Skin irritation | - | 0.7136 | 71.36% |
| Skin corrosion | - | 0.9904 | 99.04% |
| Ames mutagenesis | - | 0.5664 | 56.64% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6025 | 60.25% |
| Micronuclear | + | 0.8359 | 83.59% |
| Hepatotoxicity | - | 0.6750 | 67.50% |
| skin sensitisation | - | 0.9650 | 96.50% |
| Respiratory toxicity | - | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.8182 | 81.82% |
| Acute Oral Toxicity (c) | II | 0.7019 | 70.19% |
| Estrogen receptor binding | + | 0.8056 | 80.56% |
| Androgen receptor binding | + | 0.6942 | 69.42% |
| Thyroid receptor binding | - | 0.6580 | 65.80% |
| Glucocorticoid receptor binding | + | 0.5459 | 54.59% |
| Aromatase binding | + | 0.7987 | 79.87% |
| PPAR gamma | + | 0.7189 | 71.89% |
| Honey bee toxicity | - | 0.8788 | 87.88% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9396 | 93.96% |
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 | 95.10% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.06% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.64% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.72% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.26% | 89.00% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 87.22% | 94.42% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.58% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.44% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.87% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.21% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.04% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.80% | 99.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.49% | 98.75% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.43% | 90.71% |
| CHEMBL3194 | P02766 | Transthyretin | 80.63% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162945490 |
| LOTUS | LTS0174251 |
| wikiData | Q105146848 |