7-Hydroxy-8-methoxy-2,5-dimethylchromen-4-one
| Internal ID | 2b2581d6-f86b-435c-be52-1c6d74551676 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones |
| IUPAC Name | 7-hydroxy-8-methoxy-2,5-dimethylchromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H12O4/c1-6-4-9(14)11(15-3)12-10(6)8(13)5-7(2)16-12/h4-5,14H,1-3H3 |
| InChI Key | WXOAEIVDNGKROT-UHFFFAOYSA-N |
| Popularity | 0 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 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9769 | 97.69% |
| Caco-2 | + | 0.5770 | 57.70% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6863 | 68.63% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9563 | 95.63% |
| OATP1B3 inhibitior | + | 0.9884 | 98.84% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.8269 | 82.69% |
| P-glycoprotein inhibitior | - | 0.8711 | 87.11% |
| P-glycoprotein substrate | - | 0.9510 | 95.10% |
| CYP3A4 substrate | - | 0.5738 | 57.38% |
| CYP2C9 substrate | - | 0.8348 | 83.48% |
| CYP2D6 substrate | - | 0.8294 | 82.94% |
| CYP3A4 inhibition | - | 0.6511 | 65.11% |
| CYP2C9 inhibition | - | 0.9806 | 98.06% |
| CYP2C19 inhibition | - | 0.6277 | 62.77% |
| CYP2D6 inhibition | - | 0.8588 | 85.88% |
| CYP1A2 inhibition | + | 0.9585 | 95.85% |
| CYP2C8 inhibition | - | 0.8540 | 85.40% |
| CYP inhibitory promiscuity | - | 0.5523 | 55.23% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6004 | 60.04% |
| Eye corrosion | - | 0.9679 | 96.79% |
| Eye irritation | + | 0.9678 | 96.78% |
| Skin irritation | - | 0.6803 | 68.03% |
| Skin corrosion | - | 0.9860 | 98.60% |
| Ames mutagenesis | - | 0.5364 | 53.64% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7019 | 70.19% |
| Micronuclear | + | 0.8359 | 83.59% |
| Hepatotoxicity | - | 0.5875 | 58.75% |
| skin sensitisation | - | 0.9331 | 93.31% |
| Respiratory toxicity | - | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.6519 | 65.19% |
| Acute Oral Toxicity (c) | II | 0.5755 | 57.55% |
| Estrogen receptor binding | + | 0.5714 | 57.14% |
| Androgen receptor binding | - | 0.5264 | 52.64% |
| Thyroid receptor binding | - | 0.6537 | 65.37% |
| Glucocorticoid receptor binding | - | 0.5295 | 52.95% |
| Aromatase binding | - | 0.6386 | 63.86% |
| PPAR gamma | - | 0.5967 | 59.67% |
| Honey bee toxicity | - | 0.9155 | 91.55% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.8585 | 85.85% |
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 | 97.22% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.41% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.72% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.19% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.84% | 99.15% |
| CHEMBL1913 | P09619 | Platelet-derived growth factor receptor beta | 85.15% | 95.70% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.00% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.74% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.86% | 86.33% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 82.68% | 93.65% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.25% | 99.23% |
| CHEMBL3194 | P02766 | Transthyretin | 80.67% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162820611 |
| LOTUS | LTS0127621 |
| wikiData | Q104200724 |