7-Methoxy-2,3-dimethylchromone-4-one
| Internal ID | 0f84ba0f-e3f3-4486-b45f-f19f54c5906c |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones |
| IUPAC Name | 7-methoxy-2,3-dimethylchromen-4-one |
| SMILES (Canonical) | CC1=C(OC2=C(C1=O)C=CC(=C2)OC)C |
| SMILES (Isomeric) | CC1=C(OC2=C(C1=O)C=CC(=C2)OC)C |
| InChI | InChI=1S/C12H12O3/c1-7-8(2)15-11-6-9(14-3)4-5-10(11)12(7)13/h4-6H,1-3H3 |
| InChI Key | SZHIVDBQPBRRLY-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C12H12O3 |
| Molecular Weight | 204.22 g/mol |
| Exact Mass | 204.078644241 g/mol |
| Topological Polar Surface Area (TPSA) | 35.50 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 2.42 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| 7-methoxy-2,3-dimethylchromone-4-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9958 | 99.58% |
| Caco-2 | + | 0.8160 | 81.60% |
| 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 | + | 0.9651 | 96.51% |
| OATP1B3 inhibitior | + | 0.9968 | 99.68% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.7217 | 72.17% |
| P-glycoprotein inhibitior | - | 0.8858 | 88.58% |
| P-glycoprotein substrate | - | 0.9085 | 90.85% |
| CYP3A4 substrate | - | 0.5498 | 54.98% |
| 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 | - | 0.8299 | 82.99% |
| 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 | + | 0.8977 | 89.77% |
| Skin irritation | - | 0.6847 | 68.47% |
| Skin corrosion | - | 0.9889 | 98.89% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5408 | 54.08% |
| Micronuclear | + | 0.7459 | 74.59% |
| Hepatotoxicity | - | 0.5850 | 58.50% |
| skin sensitisation | - | 0.9350 | 93.50% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.5893 | 58.93% |
| Acute Oral Toxicity (c) | III | 0.5007 | 50.07% |
| Estrogen receptor binding | + | 0.6638 | 66.38% |
| Androgen receptor binding | + | 0.7720 | 77.20% |
| Thyroid receptor binding | - | 0.6926 | 69.26% |
| Glucocorticoid receptor binding | + | 0.5900 | 59.00% |
| Aromatase binding | + | 0.7947 | 79.47% |
| PPAR gamma | + | 0.5701 | 57.01% |
| Honey bee toxicity | - | 0.9111 | 91.11% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| 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 | 97.15% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.79% | 95.56% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 94.64% | 92.51% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.12% | 94.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 91.27% | 93.99% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 89.85% | 93.31% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.04% | 96.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.23% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.26% | 89.00% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 84.63% | 93.65% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.26% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.12% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 14985943 |
| LOTUS | LTS0228736 |
| wikiData | Q105264117 |