7-Acetyl-5-hydroxy-2,6-dimethylchromen-4-one
| Internal ID | 5ddfeb4e-a78a-441e-b9c4-32eae3906556 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones |
| IUPAC Name | 7-acetyl-5-hydroxy-2,6-dimethylchromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H12O4/c1-6-4-10(15)12-11(17-6)5-9(8(3)14)7(2)13(12)16/h4-5,16H,1-3H3 |
| InChI Key | STMCQKWQJHZTKS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H12O4 |
| Molecular Weight | 232.23 g/mol |
| Exact Mass | 232.07355886 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 2.32 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9806 | 98.06% |
| Caco-2 | + | 0.8211 | 82.11% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7205 | 72.05% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8967 | 89.67% |
| OATP1B3 inhibitior | + | 0.9834 | 98.34% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.8959 | 89.59% |
| P-glycoprotein inhibitior | - | 0.8692 | 86.92% |
| P-glycoprotein substrate | - | 0.8679 | 86.79% |
| CYP3A4 substrate | - | 0.5752 | 57.52% |
| CYP2C9 substrate | - | 0.5842 | 58.42% |
| CYP2D6 substrate | - | 0.8584 | 85.84% |
| CYP3A4 inhibition | - | 0.8210 | 82.10% |
| CYP2C9 inhibition | - | 0.8403 | 84.03% |
| CYP2C19 inhibition | - | 0.9369 | 93.69% |
| CYP2D6 inhibition | - | 0.9519 | 95.19% |
| CYP1A2 inhibition | + | 0.9506 | 95.06% |
| CYP2C8 inhibition | - | 0.8763 | 87.63% |
| CYP inhibitory promiscuity | - | 0.8056 | 80.56% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9513 | 95.13% |
| Carcinogenicity (trinary) | Non-required | 0.6570 | 65.70% |
| Eye corrosion | - | 0.9874 | 98.74% |
| Eye irritation | + | 0.7442 | 74.42% |
| Skin irritation | - | 0.6149 | 61.49% |
| Skin corrosion | - | 0.9754 | 97.54% |
| Ames mutagenesis | - | 0.5564 | 55.64% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7604 | 76.04% |
| Micronuclear | + | 0.8359 | 83.59% |
| Hepatotoxicity | - | 0.5500 | 55.00% |
| skin sensitisation | - | 0.9205 | 92.05% |
| Respiratory toxicity | - | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.7336 | 73.36% |
| Acute Oral Toxicity (c) | III | 0.4613 | 46.13% |
| Estrogen receptor binding | - | 0.7119 | 71.19% |
| Androgen receptor binding | + | 0.5274 | 52.74% |
| Thyroid receptor binding | - | 0.7808 | 78.08% |
| Glucocorticoid receptor binding | - | 0.5873 | 58.73% |
| Aromatase binding | - | 0.6168 | 61.68% |
| PPAR gamma | - | 0.5988 | 59.88% |
| Honey bee toxicity | - | 0.9404 | 94.04% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.8300 | 83.00% |
| Fish aquatic toxicity | + | 0.9571 | 95.71% |
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 | 97.72% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.38% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.61% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.94% | 89.00% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 90.03% | 94.42% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 89.45% | 81.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.40% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.42% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.21% | 99.23% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 85.11% | 93.65% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.86% | 90.71% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.59% | 89.34% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.96% | 94.45% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 81.25% | 87.67% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 80.09% | 83.82% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162924056 |
| LOTUS | LTS0160013 |
| wikiData | Q105260378 |