2-(4-Methoxyphenyl)-4H-furo[2,3-h]-1-benzopyran-4-one
| Internal ID | 0057dfde-527c-4d99-81c3-3f56c2c3760e |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavones > Furanoflavones |
| IUPAC Name | 2-(4-methoxyphenyl)furo[2,3-h]chromen-4-one |
| SMILES (Canonical) | COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C4=C(C=C3)OC=C4 |
| SMILES (Isomeric) | COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C4=C(C=C3)OC=C4 |
| InChI | InChI=1S/C18H12O4/c1-20-12-4-2-11(3-5-12)17-10-15(19)13-6-7-16-14(8-9-21-16)18(13)22-17/h2-10H,1H3 |
| InChI Key | TVQDAUGFXODUEY-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C18H12O4 |
| Molecular Weight | 292.30 g/mol |
| Exact Mass | 292.07355886 g/mol |
| Topological Polar Surface Area (TPSA) | 48.70 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 4.21 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| 70894-15-4 |
| CHEMBL224211 |
| DTXSID10452298 |
| CHEBI:196227 |
| 4H-Furo[2,3-h]-1-benzopyran-4-one, 2-(4-methoxyphenyl)- |
| LMPK12110028 |
| 2-(4-methoxyphenyl)uro[2,3-h]chromen-4-one |
![2D Structure of 2-(4-Methoxyphenyl)-4H-furo[2,3-h]-1-benzopyran-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/2-4-methoxyphenyl-4h-furo23-h-1-benzopyran-4-one.jpg "2D Structure of 2-(4-Methoxyphenyl)-4H-furo[2,3-h]-1-benzopyran-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9965 | 99.65% |
| Caco-2 | + | 0.7492 | 74.92% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7483 | 74.83% |
| OATP2B1 inhibitior | - | 0.8641 | 86.41% |
| OATP1B1 inhibitior | + | 0.9380 | 93.80% |
| OATP1B3 inhibitior | + | 0.9925 | 99.25% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.5776 | 57.76% |
| P-glycoprotein inhibitior | + | 0.6571 | 65.71% |
| P-glycoprotein substrate | - | 0.8299 | 82.99% |
| CYP3A4 substrate | + | 0.5538 | 55.38% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7654 | 76.54% |
| CYP3A4 inhibition | + | 0.9324 | 93.24% |
| CYP2C9 inhibition | + | 0.9644 | 96.44% |
| CYP2C19 inhibition | + | 0.9791 | 97.91% |
| CYP2D6 inhibition | + | 0.8415 | 84.15% |
| CYP1A2 inhibition | + | 0.9730 | 97.30% |
| CYP2C8 inhibition | + | 0.5831 | 58.31% |
| CYP inhibitory promiscuity | + | 0.8949 | 89.49% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Warning | 0.4245 | 42.45% |
| Eye corrosion | - | 0.9315 | 93.15% |
| Eye irritation | + | 0.6787 | 67.87% |
| Skin irritation | - | 0.6313 | 63.13% |
| Skin corrosion | - | 0.9802 | 98.02% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7066 | 70.66% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.6125 | 61.25% |
| skin sensitisation | - | 0.9113 | 91.13% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.8086 | 80.86% |
| Acute Oral Toxicity (c) | III | 0.7468 | 74.68% |
| Estrogen receptor binding | + | 0.9003 | 90.03% |
| Androgen receptor binding | + | 0.9672 | 96.72% |
| Thyroid receptor binding | + | 0.6267 | 62.67% |
| Glucocorticoid receptor binding | + | 0.8934 | 89.34% |
| Aromatase binding | + | 0.8452 | 84.52% |
| PPAR gamma | + | 0.7875 | 78.75% |
| Honey bee toxicity | - | 0.8611 | 86.11% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.8396 | 83.96% |
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 | 98.14% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.73% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.71% | 94.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 94.04% | 93.31% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.52% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.69% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.40% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.14% | 99.17% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.88% | 99.15% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.61% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.46% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.14% | 89.00% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 85.46% | 94.03% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 84.23% | 85.30% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 83.14% | 93.65% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.72% | 99.23% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.47% | 86.92% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.15% | 96.00% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 81.89% | 87.67% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11022683 |
| LOTUS | LTS0196440 |
| wikiData | Q82272838 |