4-Furo[3,4-g][1,3]benzodioxol-6-yl-3-methoxyphenol
| Internal ID | c1dad44b-c7b9-4820-b78f-e03bfff52a5d |
| Taxonomy | Benzenoids > Phenols > Methoxyphenols |
| IUPAC Name | 4-furo[3,4-g][1,3]benzodioxol-6-yl-3-methoxyphenol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H12O5/c1-18-14-6-9(17)2-3-11(14)15-10-4-5-13-16(21-8-20-13)12(10)7-19-15/h2-7,17H,8H2,1H3 |
| InChI Key | AWJRFHGFLDCZME-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H12O5 |
| Molecular Weight | 284.26 g/mol |
| Exact Mass | 284.06847348 g/mol |
| Topological Polar Surface Area (TPSA) | 61.10 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 3.54 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 4-Furo[3,4-g][1,3]benzodioxol-6-yl-3-methoxyphenol](https://plantaedb.com/storage/docs/compounds/2023/11/4-furo34-g13benzodioxol-6-yl-3-methoxyphenol.jpg "2D Structure of 4-Furo[3,4-g][1,3]benzodioxol-6-yl-3-methoxyphenol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9889 | 98.89% |
| Caco-2 | + | 0.7119 | 71.19% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7435 | 74.35% |
| OATP2B1 inhibitior | - | 0.8635 | 86.35% |
| OATP1B1 inhibitior | + | 0.8995 | 89.95% |
| OATP1B3 inhibitior | + | 0.9696 | 96.96% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.5634 | 56.34% |
| P-glycoprotein inhibitior | - | 0.6508 | 65.08% |
| P-glycoprotein substrate | - | 0.6891 | 68.91% |
| CYP3A4 substrate | + | 0.5682 | 56.82% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.6914 | 69.14% |
| CYP3A4 inhibition | + | 0.7688 | 76.88% |
| CYP2C9 inhibition | + | 0.9383 | 93.83% |
| CYP2C19 inhibition | + | 0.8795 | 87.95% |
| CYP2D6 inhibition | + | 0.7394 | 73.94% |
| CYP1A2 inhibition | + | 0.6375 | 63.75% |
| CYP2C8 inhibition | + | 0.6637 | 66.37% |
| CYP inhibitory promiscuity | + | 0.8950 | 89.50% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9208 | 92.08% |
| Carcinogenicity (trinary) | Warning | 0.4179 | 41.79% |
| Eye corrosion | - | 0.9877 | 98.77% |
| Eye irritation | - | 0.5791 | 57.91% |
| Skin irritation | - | 0.7055 | 70.55% |
| Skin corrosion | - | 0.9617 | 96.17% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5255 | 52.55% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.7737 | 77.37% |
| Respiratory toxicity | - | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.5297 | 52.97% |
| Acute Oral Toxicity (c) | III | 0.6971 | 69.71% |
| Estrogen receptor binding | + | 0.9319 | 93.19% |
| Androgen receptor binding | + | 0.8923 | 89.23% |
| Thyroid receptor binding | + | 0.6668 | 66.68% |
| Glucocorticoid receptor binding | + | 0.8599 | 85.99% |
| Aromatase binding | + | 0.9087 | 90.87% |
| PPAR gamma | + | 0.7940 | 79.40% |
| Honey bee toxicity | - | 0.7982 | 79.82% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.6351 | 63.51% |
| Fish aquatic toxicity | + | 0.9311 | 93.11% |
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 | 98.89% | 91.11% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 94.91% | 89.62% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 93.76% | 98.35% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.92% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.86% | 98.95% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 92.28% | 82.67% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.53% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.48% | 86.33% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.30% | 98.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.91% | 89.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.70% | 91.49% |
| CHEMBL3438 | Q05513 | Protein kinase C zeta | 85.04% | 88.48% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 84.95% | 93.10% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.88% | 94.45% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.42% | 92.62% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.78% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.35% | 90.00% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 82.80% | 95.78% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.99% | 95.89% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 81.89% | 82.38% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.75% | 99.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 102516585 |
| LOTUS | LTS0098306 |
| wikiData | Q104920082 |