3,5,6-Trimethoxy-3',4'-methylene-dioxyfurano[2,3:7,8]flavone
| Internal ID | 3786abf7-4592-48e0-a46d-340846c696e0 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavones > Furanoflavones |
| IUPAC Name | 2-(1,3-benzodioxol-5-yl)-3,5,6-trimethoxyfuro[2,3-h]chromen-4-one |
| SMILES (Canonical) | COC1=C2C(=C3C=COC3=C1OC)OC(=C(C2=O)OC)C4=CC5=C(C=C4)OCO5 |
| SMILES (Isomeric) | COC1=C2C(=C3C=COC3=C1OC)OC(=C(C2=O)OC)C4=CC5=C(C=C4)OCO5 |
| InChI | InChI=1S/C21H16O8/c1-23-19-14-15(22)20(24-2)16(10-4-5-12-13(8-10)28-9-27-12)29-17(14)11-6-7-26-18(11)21(19)25-3/h4-8H,9H2,1-3H3 |
| InChI Key | AVRDKCAQWAUXJA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H16O8 |
| Molecular Weight | 396.30 g/mol |
| Exact Mass | 396.08451746 g/mol |
| Topological Polar Surface Area (TPSA) | 85.60 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 3.96 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| CHEBI:187004 |
| LMPK12112975 |
| 2-(1,3-benzodioxol-5-yl)-3,5,6-trimethoxyuro[2,3-h]chromen-4-one |
![2D Structure of 3,5,6-Trimethoxy-3',4'-methylene-dioxyfurano[2,3:7,8]flavone](https://plantaedb.com/storage/docs/compounds/2023/11/356-trimethoxy-34-methylene-dioxyfurano2378flavone.jpg "2D Structure of 3,5,6-Trimethoxy-3',4'-methylene-dioxyfurano[2,3:7,8]flavone")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9864 | 98.64% |
| Caco-2 | + | 0.7439 | 74.39% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.7421 | 74.21% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9530 | 95.30% |
| OATP1B3 inhibitior | + | 0.9479 | 94.79% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | + | 0.7715 | 77.15% |
| P-glycoprotein inhibitior | + | 0.9319 | 93.19% |
| P-glycoprotein substrate | - | 0.8439 | 84.39% |
| CYP3A4 substrate | + | 0.5298 | 52.98% |
| CYP2C9 substrate | - | 0.8423 | 84.23% |
| CYP2D6 substrate | - | 0.8020 | 80.20% |
| CYP3A4 inhibition | + | 0.8849 | 88.49% |
| CYP2C9 inhibition | + | 0.7931 | 79.31% |
| CYP2C19 inhibition | + | 0.9225 | 92.25% |
| CYP2D6 inhibition | - | 0.5748 | 57.48% |
| CYP1A2 inhibition | - | 0.5119 | 51.19% |
| CYP2C8 inhibition | + | 0.4831 | 48.31% |
| CYP inhibitory promiscuity | + | 0.9278 | 92.78% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.4663 | 46.63% |
| Eye corrosion | - | 0.9803 | 98.03% |
| Eye irritation | - | 0.8630 | 86.30% |
| Skin irritation | - | 0.7974 | 79.74% |
| Skin corrosion | - | 0.9724 | 97.24% |
| Ames mutagenesis | + | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7293 | 72.93% |
| Micronuclear | + | 0.7774 | 77.74% |
| Hepatotoxicity | + | 0.6500 | 65.00% |
| skin sensitisation | - | 0.7975 | 79.75% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.5654 | 56.54% |
| Acute Oral Toxicity (c) | III | 0.5427 | 54.27% |
| Estrogen receptor binding | + | 0.9087 | 90.87% |
| Androgen receptor binding | + | 0.8273 | 82.73% |
| Thyroid receptor binding | + | 0.5757 | 57.57% |
| Glucocorticoid receptor binding | + | 0.9013 | 90.13% |
| Aromatase binding | + | 0.5276 | 52.76% |
| PPAR gamma | + | 0.8371 | 83.71% |
| Honey bee toxicity | - | 0.8304 | 83.04% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9481 | 94.81% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 99.10% | 94.45% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 98.60% | 96.77% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.58% | 91.11% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 97.49% | 80.96% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 96.15% | 94.80% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.13% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.68% | 98.95% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 93.62% | 85.30% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.52% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.57% | 95.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 89.74% | 92.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.06% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.71% | 85.14% |
| CHEMBL2717 | Q9HCR9 | Phosphodiesterase 11A | 85.62% | 85.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.42% | 96.00% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 83.36% | 94.03% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 83.13% | 93.99% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.57% | 94.73% |
| CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 82.37% | 95.53% |
| CHEMBL4895 | P30530 | Tyrosine-protein kinase receptor UFO | 82.30% | 90.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.80% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.06% | 95.89% |
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| PubChem | 44259864 |
| LOTUS | LTS0009217 |
| wikiData | Q104919754 |