7-Methoxy-2,3,6-trimethylchromone
| Internal ID | ceb7f9f2-cb53-4e07-b3a9-09cdeb1a0632 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones |
| IUPAC Name | 7-methoxy-2,3,6-trimethylchromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H14O3/c1-7-5-10-12(6-11(7)15-4)16-9(3)8(2)13(10)14/h5-6H,1-4H3 |
| InChI Key | GUZZHVQENWCZPV-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C13H14O3 |
| Molecular Weight | 218.25 g/mol |
| Exact Mass | 218.094294304 g/mol |
| Topological Polar Surface Area (TPSA) | 35.50 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.73 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9958 | 99.58% |
| Caco-2 | + | 0.8912 | 89.12% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.8571 | 85.71% |
| Subcellular localzation | Mitochondria | 0.7069 | 70.69% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9566 | 95.66% |
| OATP1B3 inhibitior | + | 0.9968 | 99.68% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.7642 | 76.42% |
| P-glycoprotein inhibitior | - | 0.8298 | 82.98% |
| P-glycoprotein substrate | - | 0.7969 | 79.69% |
| CYP3A4 substrate | - | 0.5521 | 55.21% |
| CYP2C9 substrate | - | 0.8494 | 84.94% |
| CYP2D6 substrate | - | 0.8309 | 83.09% |
| CYP3A4 inhibition | - | 0.8292 | 82.92% |
| CYP2C9 inhibition | - | 0.8223 | 82.23% |
| CYP2C19 inhibition | + | 0.6964 | 69.64% |
| CYP2D6 inhibition | - | 0.9294 | 92.94% |
| CYP1A2 inhibition | + | 0.9945 | 99.45% |
| CYP2C8 inhibition | - | 0.8356 | 83.56% |
| CYP inhibitory promiscuity | + | 0.6877 | 68.77% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9513 | 95.13% |
| Carcinogenicity (trinary) | Non-required | 0.5808 | 58.08% |
| Eye corrosion | - | 0.9253 | 92.53% |
| Eye irritation | + | 0.8989 | 89.89% |
| Skin irritation | - | 0.6847 | 68.47% |
| Skin corrosion | - | 0.9889 | 98.89% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4181 | 41.81% |
| Micronuclear | + | 0.7459 | 74.59% |
| Hepatotoxicity | - | 0.5500 | 55.00% |
| skin sensitisation | - | 0.9350 | 93.50% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.4655 | 46.55% |
| Acute Oral Toxicity (c) | III | 0.5007 | 50.07% |
| Estrogen receptor binding | + | 0.6532 | 65.32% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | - | 0.6600 | 66.00% |
| Glucocorticoid receptor binding | - | 0.4633 | 46.33% |
| Aromatase binding | + | 0.7343 | 73.43% |
| PPAR gamma | + | 0.5217 | 52.17% |
| Honey bee toxicity | - | 0.8485 | 84.85% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9010 | 90.10% |
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 | 94.51% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.40% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.08% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.29% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.95% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.26% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.04% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.90% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.55% | 86.33% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 83.85% | 97.36% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 82.27% | 92.98% |
| CHEMBL2717 | Q9HCR9 | Phosphodiesterase 11A | 81.20% | 85.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.04% | 98.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.20% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139587913 |
| LOTUS | LTS0275627 |
| wikiData | Q104167512 |