Methyl 4-(5-hydroxy-7-methoxy-2-methyl-4-oxochromen-8-yl)-2,4-dimethoxybutanoate
| Internal ID | f71388dc-45eb-44fc-80b7-af202d50fba8 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones |
| IUPAC Name | methyl 4-(5-hydroxy-7-methoxy-2-methyl-4-oxochromen-8-yl)-2,4-dimethoxybutanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H22O8/c1-9-6-10(19)15-11(20)7-12(22-2)16(17(15)26-9)13(23-3)8-14(24-4)18(21)25-5/h6-7,13-14,20H,8H2,1-5H3 |
| InChI Key | BKVHVYLMRZGKDR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H22O8 |
| Molecular Weight | 366.40 g/mol |
| Exact Mass | 366.13146766 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 2.08 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9487 | 94.87% |
| Caco-2 | + | 0.8472 | 84.72% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.6418 | 64.18% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9130 | 91.30% |
| OATP1B3 inhibitior | + | 0.8542 | 85.42% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein inhibitior | - | 0.4708 | 47.08% |
| P-glycoprotein substrate | - | 0.6180 | 61.80% |
| CYP3A4 substrate | + | 0.5882 | 58.82% |
| CYP2C9 substrate | + | 0.6281 | 62.81% |
| CYP2D6 substrate | - | 0.8655 | 86.55% |
| CYP3A4 inhibition | - | 0.9508 | 95.08% |
| CYP2C9 inhibition | - | 0.9433 | 94.33% |
| CYP2C19 inhibition | - | 0.9338 | 93.38% |
| CYP2D6 inhibition | - | 0.9253 | 92.53% |
| CYP1A2 inhibition | - | 0.5549 | 55.49% |
| CYP2C8 inhibition | + | 0.4859 | 48.59% |
| CYP inhibitory promiscuity | - | 0.8596 | 85.96% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6848 | 68.48% |
| Eye corrosion | - | 0.9853 | 98.53% |
| Eye irritation | - | 0.7621 | 76.21% |
| Skin irritation | - | 0.8082 | 80.82% |
| Skin corrosion | - | 0.9719 | 97.19% |
| Ames mutagenesis | + | 0.5782 | 57.82% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4636 | 46.36% |
| Micronuclear | - | 0.5082 | 50.82% |
| Hepatotoxicity | - | 0.5698 | 56.98% |
| skin sensitisation | - | 0.9230 | 92.30% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.6158 | 61.58% |
| Acute Oral Toxicity (c) | III | 0.4718 | 47.18% |
| Estrogen receptor binding | + | 0.7057 | 70.57% |
| Androgen receptor binding | + | 0.7890 | 78.90% |
| Thyroid receptor binding | + | 0.5334 | 53.34% |
| Glucocorticoid receptor binding | + | 0.7527 | 75.27% |
| Aromatase binding | - | 0.5508 | 55.08% |
| PPAR gamma | + | 0.7267 | 72.67% |
| Honey bee toxicity | - | 0.8722 | 87.22% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9411 | 94.11% |
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 | 96.31% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.49% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.30% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.28% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.77% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.37% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.23% | 89.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.03% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.36% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.65% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.96% | 85.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.16% | 91.19% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.26% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162977063 |
| LOTUS | LTS0172173 |
| wikiData | Q103816823 |