3,5-Dihydroxy-7-methoxy-2,6-dimethylchromen-4-one
| Internal ID | b5e6312b-91ee-4f9a-a091-f0ba0b6261ea |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones |
| IUPAC Name | 3,5-dihydroxy-7-methoxy-2,6-dimethylchromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H12O5/c1-5-7(16-3)4-8-9(10(5)13)12(15)11(14)6(2)17-8/h4,13-14H,1-3H3 |
| InChI Key | BOLXKPPEPQLZLC-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) | 76.00 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 1.83 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9617 | 96.17% |
| Caco-2 | + | 0.6148 | 61.48% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.7093 | 70.93% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8867 | 88.67% |
| OATP1B3 inhibitior | + | 0.9698 | 96.98% |
| MATE1 inhibitior | - | 0.6000 | 60.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8351 | 83.51% |
| P-glycoprotein inhibitior | - | 0.8409 | 84.09% |
| P-glycoprotein substrate | - | 0.8338 | 83.38% |
| CYP3A4 substrate | - | 0.5350 | 53.50% |
| CYP2C9 substrate | - | 0.6360 | 63.60% |
| CYP2D6 substrate | - | 0.8410 | 84.10% |
| CYP3A4 inhibition | - | 0.7782 | 77.82% |
| CYP2C9 inhibition | - | 0.9325 | 93.25% |
| CYP2C19 inhibition | - | 0.5514 | 55.14% |
| CYP2D6 inhibition | - | 0.7363 | 73.63% |
| CYP1A2 inhibition | + | 0.9561 | 95.61% |
| CYP2C8 inhibition | - | 0.5658 | 56.58% |
| CYP inhibitory promiscuity | + | 0.5753 | 57.53% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6097 | 60.97% |
| Eye corrosion | - | 0.9746 | 97.46% |
| Eye irritation | + | 0.9285 | 92.85% |
| Skin irritation | - | 0.6975 | 69.75% |
| Skin corrosion | - | 0.9788 | 97.88% |
| Ames mutagenesis | - | 0.6064 | 60.64% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6805 | 68.05% |
| Micronuclear | + | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.6375 | 63.75% |
| skin sensitisation | - | 0.9328 | 93.28% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.8326 | 83.26% |
| Acute Oral Toxicity (c) | II | 0.4834 | 48.34% |
| Estrogen receptor binding | + | 0.6580 | 65.80% |
| Androgen receptor binding | - | 0.5513 | 55.13% |
| Thyroid receptor binding | - | 0.5969 | 59.69% |
| Glucocorticoid receptor binding | + | 0.6121 | 61.21% |
| Aromatase binding | + | 0.5949 | 59.49% |
| PPAR gamma | + | 0.6713 | 67.13% |
| Honey bee toxicity | - | 0.8872 | 88.72% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.8676 | 86.76% |
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 | 94.23% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.19% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.04% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.21% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.65% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.52% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.96% | 98.95% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 85.86% | 94.42% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.00% | 96.00% |
| CHEMBL3194 | P02766 | Transthyretin | 83.78% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.36% | 99.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.69% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.94% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.20% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163192245 |
| LOTUS | LTS0159683 |
| wikiData | Q104939309 |