6-Acetyl-5,7-dihydroxy-2-(4-methoxyphenyl)chromen-4-one
| Internal ID | 074c7321-d23b-49df-9b07-000a018e08c7 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 4-O-methylated flavonoids |
| IUPAC Name | 6-acetyl-5,7-dihydroxy-2-(4-methoxyphenyl)chromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H14O6/c1-9(19)16-12(20)8-15-17(18(16)22)13(21)7-14(24-15)10-3-5-11(23-2)6-4-10/h3-8,20,22H,1-2H3 |
| InChI Key | KEZPHBGAJBKUJJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H14O6 |
| Molecular Weight | 326.30 g/mol |
| Exact Mass | 326.07903816 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 3.08 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9433 | 94.33% |
| Caco-2 | + | 0.7747 | 77.47% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7931 | 79.31% |
| OATP2B1 inhibitior | - | 0.7014 | 70.14% |
| OATP1B1 inhibitior | + | 0.8999 | 89.99% |
| OATP1B3 inhibitior | + | 0.9506 | 95.06% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.7113 | 71.13% |
| P-glycoprotein inhibitior | - | 0.5364 | 53.64% |
| P-glycoprotein substrate | - | 0.8762 | 87.62% |
| CYP3A4 substrate | + | 0.5749 | 57.49% |
| CYP2C9 substrate | - | 0.5987 | 59.87% |
| CYP2D6 substrate | - | 0.8400 | 84.00% |
| CYP3A4 inhibition | + | 0.5599 | 55.99% |
| CYP2C9 inhibition | + | 0.7217 | 72.17% |
| CYP2C19 inhibition | + | 0.6559 | 65.59% |
| CYP2D6 inhibition | - | 0.6930 | 69.30% |
| CYP1A2 inhibition | + | 0.8450 | 84.50% |
| CYP2C8 inhibition | + | 0.6468 | 64.68% |
| CYP inhibitory promiscuity | + | 0.7351 | 73.51% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6784 | 67.84% |
| Eye corrosion | - | 0.9851 | 98.51% |
| Eye irritation | - | 0.7297 | 72.97% |
| Skin irritation | - | 0.7217 | 72.17% |
| Skin corrosion | - | 0.9344 | 93.44% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3870 | 38.70% |
| Micronuclear | + | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.7625 | 76.25% |
| skin sensitisation | - | 0.9560 | 95.60% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.8385 | 83.85% |
| Acute Oral Toxicity (c) | III | 0.5982 | 59.82% |
| Estrogen receptor binding | + | 0.9155 | 91.55% |
| Androgen receptor binding | + | 0.9196 | 91.96% |
| Thyroid receptor binding | + | 0.5457 | 54.57% |
| Glucocorticoid receptor binding | + | 0.8430 | 84.30% |
| Aromatase binding | + | 0.7501 | 75.01% |
| PPAR gamma | + | 0.8166 | 81.66% |
| Honey bee toxicity | - | 0.8560 | 85.60% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9257 | 92.57% |
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 | 99.50% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.69% | 85.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 96.66% | 94.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 95.32% | 99.15% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.87% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.13% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.09% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.86% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.62% | 86.33% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 87.62% | 81.11% |
| CHEMBL5284 | Q96RR4 | CaM-kinase kinase beta | 86.58% | 89.23% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 85.23% | 93.65% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 85.13% | 85.30% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.89% | 94.73% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.54% | 95.50% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 84.11% | 87.67% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 83.36% | 94.42% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.27% | 91.19% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.91% | 90.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.58% | 86.92% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 82.17% | 93.31% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.14% | 99.17% |
| CHEMBL3194 | P02766 | Transthyretin | 80.86% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162875618 |
| LOTUS | LTS0109252 |
| wikiData | Q105140270 |