5-Methoxyfuro[2,3-f]chromen-7-one
| Internal ID | 18201a2e-c8de-448b-ae06-ac394f5befc7 |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives > Furanocoumarins > Angular furanocoumarins |
| IUPAC Name | 5-methoxyfuro[2,3-f]chromen-7-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H8O4/c1-14-9-6-7-4-5-15-11(7)8-2-3-10(13)16-12(8)9/h2-6H,1H3 |
| InChI Key | KEENTAGJAUYRBY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H8O4 |
| Molecular Weight | 216.19 g/mol |
| Exact Mass | 216.04225873 g/mol |
| Topological Polar Surface Area (TPSA) | 48.70 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 2.55 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 5-Methoxyfuro[2,3-f]chromen-7-one](https://plantaedb.com/storage/docs/compounds/2023/11/5-methoxyfuro23-fchromen-7-one.jpg "2D Structure of 5-Methoxyfuro[2,3-f]chromen-7-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9902 | 99.02% |
| Caco-2 | + | 0.5179 | 51.79% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.6431 | 64.31% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9682 | 96.82% |
| OATP1B3 inhibitior | + | 0.9480 | 94.80% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.7006 | 70.06% |
| P-glycoprotein inhibitior | - | 0.7504 | 75.04% |
| P-glycoprotein substrate | - | 0.8800 | 88.00% |
| CYP3A4 substrate | - | 0.6210 | 62.10% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8151 | 81.51% |
| CYP3A4 inhibition | + | 0.7740 | 77.40% |
| CYP2C9 inhibition | - | 0.5968 | 59.68% |
| CYP2C19 inhibition | + | 0.9316 | 93.16% |
| CYP2D6 inhibition | + | 0.8932 | 89.32% |
| CYP1A2 inhibition | + | 0.9629 | 96.29% |
| CYP2C8 inhibition | - | 0.6503 | 65.03% |
| CYP inhibitory promiscuity | + | 0.7381 | 73.81% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Warning | 0.5533 | 55.33% |
| Eye corrosion | - | 0.8723 | 87.23% |
| Eye irritation | - | 0.7411 | 74.11% |
| Skin irritation | - | 0.5934 | 59.34% |
| Skin corrosion | - | 0.9789 | 97.89% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4322 | 43.22% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.7875 | 78.75% |
| skin sensitisation | - | 0.8110 | 81.10% |
| Respiratory toxicity | - | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.6410 | 64.10% |
| Acute Oral Toxicity (c) | III | 0.7930 | 79.30% |
| Estrogen receptor binding | + | 0.7823 | 78.23% |
| Androgen receptor binding | + | 0.7985 | 79.85% |
| Thyroid receptor binding | - | 0.6027 | 60.27% |
| Glucocorticoid receptor binding | + | 0.7283 | 72.83% |
| Aromatase binding | + | 0.6743 | 67.43% |
| PPAR gamma | + | 0.5411 | 54.11% |
| Honey bee toxicity | - | 0.8702 | 87.02% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.8483 | 84.83% |
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 | 95.01% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.91% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.87% | 95.56% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 92.42% | 94.03% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.73% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.85% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.09% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.83% | 86.33% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 82.92% | 93.99% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.98% | 92.62% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.73% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11009342 |
| LOTUS | LTS0139874 |
| wikiData | Q105139908 |