3,4'-Dimethoxyfurano[2,3:7,8]flavone
| Internal ID | 1949c92b-319f-48db-a5ad-5167f19993ff |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavones > Furanoflavones |
| IUPAC Name | 3-methoxy-2-(4-methoxyphenyl)furo[2,3-h]chromen-4-one |
| SMILES (Canonical) | COC1=CC=C(C=C1)C2=C(C(=O)C3=C(O2)C4=C(C=C3)OC=C4)OC |
| SMILES (Isomeric) | COC1=CC=C(C=C1)C2=C(C(=O)C3=C(O2)C4=C(C=C3)OC=C4)OC |
| InChI | InChI=1S/C19H14O5/c1-21-12-5-3-11(4-6-12)17-19(22-2)16(20)14-7-8-15-13(9-10-23-15)18(14)24-17/h3-10H,1-2H3 |
| InChI Key | CWSZCOURUCZUKO-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C19H14O5 |
| Molecular Weight | 322.30 g/mol |
| Exact Mass | 322.08412354 g/mol |
| Topological Polar Surface Area (TPSA) | 57.90 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 4.22 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| 3,4'-Dimethoxyfurano(2,3:7,8)flavone |
| 3-methoxy-2-(4-methoxyphenyl)furo(2,3-h)chromen-4-one |
| 3-methoxy-2-(4-methoxyphenyl)furo[2,3-h]chromen-4-one |
| RefChem:90857 |
| 70894-16-5 |
| LMPK12111551 |
| 3-methoxy-2-(4-methoxyphenyl)-4h-furo(2,3-h)-1-benzopyran-4-one |
![2D Structure of 3,4'-Dimethoxyfurano[2,3:7,8]flavone](https://plantaedb.com/storage/docs/compounds/2023/11/34-dimethoxyfurano2378flavone.jpg "2D Structure of 3,4'-Dimethoxyfurano[2,3:7,8]flavone")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9933 | 99.33% |
| Caco-2 | + | 0.7902 | 79.02% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7757 | 77.57% |
| OATP2B1 inhibitior | - | 0.8617 | 86.17% |
| OATP1B1 inhibitior | + | 0.9565 | 95.65% |
| OATP1B3 inhibitior | + | 0.9790 | 97.90% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.7041 | 70.41% |
| P-glycoprotein inhibitior | + | 0.8986 | 89.86% |
| P-glycoprotein substrate | - | 0.8414 | 84.14% |
| CYP3A4 substrate | + | 0.5317 | 53.17% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7654 | 76.54% |
| CYP3A4 inhibition | + | 0.8966 | 89.66% |
| CYP2C9 inhibition | + | 0.7746 | 77.46% |
| CYP2C19 inhibition | + | 0.9817 | 98.17% |
| CYP2D6 inhibition | + | 0.5240 | 52.40% |
| CYP1A2 inhibition | + | 0.9428 | 94.28% |
| CYP2C8 inhibition | + | 0.5462 | 54.62% |
| CYP inhibitory promiscuity | + | 0.9179 | 91.79% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.3920 | 39.20% |
| Eye corrosion | - | 0.9765 | 97.65% |
| Eye irritation | - | 0.5751 | 57.51% |
| Skin irritation | - | 0.7148 | 71.48% |
| Skin corrosion | - | 0.9743 | 97.43% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7912 | 79.12% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.5460 | 54.60% |
| skin sensitisation | - | 0.8398 | 83.98% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.6322 | 63.22% |
| Acute Oral Toxicity (c) | III | 0.5620 | 56.20% |
| Estrogen receptor binding | + | 0.8837 | 88.37% |
| Androgen receptor binding | + | 0.9043 | 90.43% |
| Thyroid receptor binding | + | 0.5900 | 59.00% |
| Glucocorticoid receptor binding | + | 0.8519 | 85.19% |
| Aromatase binding | + | 0.7366 | 73.66% |
| PPAR gamma | + | 0.6437 | 64.37% |
| Honey bee toxicity | - | 0.8786 | 87.86% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9209 | 92.09% |
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 | 97.20% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.81% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.95% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.44% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.43% | 98.95% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 90.08% | 93.31% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 89.79% | 93.65% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.09% | 99.23% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 86.63% | 87.67% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.81% | 89.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.92% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.91% | 86.33% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 83.34% | 81.11% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.53% | 99.15% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 81.83% | 80.96% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 81.57% | 94.03% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.71% | 99.17% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.66% | 91.49% |
| CHEMBL2717 | Q9HCR9 | Phosphodiesterase 11A | 80.09% | 85.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 12735893 |
| LOTUS | LTS0007515 |
| wikiData | Q104971510 |