2-(1,3-Benzodioxol-5-yl)-5,6-dimethoxyfuro[2,3-h]chromen-4-one
| Internal ID | fbe1541f-959f-44cf-9c15-ad40a7662238 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavones > Furanoflavones |
| IUPAC Name | 2-(1,3-benzodioxol-5-yl)-5,6-dimethoxyfuro[2,3-h]chromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H14O7/c1-22-19-16-12(21)8-14(10-3-4-13-15(7-10)26-9-25-13)27-17(16)11-5-6-24-18(11)20(19)23-2/h3-8H,9H2,1-2H3 |
| InChI Key | QXAPPJWRWBYNHA-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C20H14O7 |
| Molecular Weight | 366.30 g/mol |
| Exact Mass | 366.07395278 g/mol |
| Topological Polar Surface Area (TPSA) | 76.40 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 3.95 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 2-(1,3-Benzodioxol-5-yl)-5,6-dimethoxyfuro[2,3-h]chromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/2-13-benzodioxol-5-yl-56-dimethoxyfuro23-hchromen-4-one.jpg "2D Structure of 2-(1,3-Benzodioxol-5-yl)-5,6-dimethoxyfuro[2,3-h]chromen-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9881 | 98.81% |
| Caco-2 | + | 0.7489 | 74.89% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7511 | 75.11% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9480 | 94.80% |
| OATP1B3 inhibitior | + | 0.9481 | 94.81% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | + | 0.6051 | 60.51% |
| P-glycoprotein inhibitior | + | 0.9259 | 92.59% |
| P-glycoprotein substrate | - | 0.8470 | 84.70% |
| CYP3A4 substrate | + | 0.5462 | 54.62% |
| CYP2C9 substrate | - | 0.8423 | 84.23% |
| CYP2D6 substrate | - | 0.8020 | 80.20% |
| CYP3A4 inhibition | + | 0.9439 | 94.39% |
| CYP2C9 inhibition | + | 0.9157 | 91.57% |
| CYP2C19 inhibition | + | 0.9679 | 96.79% |
| CYP2D6 inhibition | + | 0.7312 | 73.12% |
| CYP1A2 inhibition | + | 0.5782 | 57.82% |
| CYP2C8 inhibition | - | 0.5591 | 55.91% |
| CYP inhibitory promiscuity | + | 0.9441 | 94.41% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.4840 | 48.40% |
| Eye corrosion | - | 0.9760 | 97.60% |
| Eye irritation | - | 0.8798 | 87.98% |
| Skin irritation | - | 0.7589 | 75.89% |
| Skin corrosion | - | 0.9669 | 96.69% |
| Ames mutagenesis | + | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6475 | 64.75% |
| Micronuclear | + | 0.7974 | 79.74% |
| Hepatotoxicity | - | 0.5500 | 55.00% |
| skin sensitisation | - | 0.7461 | 74.61% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | - | 0.6637 | 66.37% |
| Acute Oral Toxicity (c) | III | 0.6554 | 65.54% |
| Estrogen receptor binding | + | 0.9064 | 90.64% |
| Androgen receptor binding | + | 0.8541 | 85.41% |
| Thyroid receptor binding | + | 0.6515 | 65.15% |
| Glucocorticoid receptor binding | + | 0.8854 | 88.54% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.8283 | 82.83% |
| Honey bee toxicity | - | 0.7590 | 75.90% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9459 | 94.59% |
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 |
|---|---|---|---|---|
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 99.09% | 96.77% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.34% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.99% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.01% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.83% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.71% | 85.14% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 95.18% | 80.96% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 93.97% | 94.80% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.94% | 89.00% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 92.94% | 85.30% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.57% | 95.56% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 91.01% | 93.99% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 86.85% | 94.03% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.63% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.06% | 92.62% |
| CHEMBL2717 | Q9HCR9 | Phosphodiesterase 11A | 84.69% | 85.00% |
| CHEMBL4895 | P30530 | Tyrosine-protein kinase receptor UFO | 83.38% | 90.95% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 83.36% | 93.31% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.92% | 94.73% |
| CHEMBL6175 | Q9H3R0 | Lysine-specific demethylase 4C | 82.50% | 96.69% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 82.12% | 82.67% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 140034670 |
| LOTUS | LTS0212726 |
| wikiData | Q105229495 |