4-(1,3-benzodioxol-5-yl)-7-methoxy-6-(3-methylbut-2-enoxy)-1H-benzo[f][2]benzofuran-3-one
| Internal ID | 06b7b595-e50f-4afa-8efd-b77c24557abf |
| Taxonomy | Lignans, neolignans and related compounds > Arylnaphthalene lignans |
| IUPAC Name | 4-(1,3-benzodioxol-5-yl)-7-methoxy-6-(3-methylbut-2-enoxy)-1H-benzo[f][2]benzofuran-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H22O6/c1-14(2)6-7-28-22-11-18-16(10-20(22)27-3)8-17-12-29-25(26)24(17)23(18)15-4-5-19-21(9-15)31-13-30-19/h4-6,8-11H,7,12-13H2,1-3H3 |
| InChI Key | GJNRUFQOJBJTQZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H22O6 |
| Molecular Weight | 418.40 g/mol |
| Exact Mass | 418.14163842 g/mol |
| Topological Polar Surface Area (TPSA) | 63.20 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 5.26 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 4-(1,3-benzodioxol-5-yl)-7-methoxy-6-(3-methylbut-2-enoxy)-1H-benzo[f][2]benzofuran-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/4-13-benzodioxol-5-yl-7-methoxy-6-3-methylbut-2-enoxy-1h-benzof2benzofuran-3-one.jpg "2D Structure of 4-(1,3-benzodioxol-5-yl)-7-methoxy-6-(3-methylbut-2-enoxy)-1H-benzo[f][2]benzofuran-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9955 | 99.55% |
| Caco-2 | + | 0.7903 | 79.03% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.7715 | 77.15% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9258 | 92.58% |
| OATP1B3 inhibitior | + | 0.9400 | 94.00% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.9772 | 97.72% |
| P-glycoprotein inhibitior | + | 0.9477 | 94.77% |
| P-glycoprotein substrate | - | 0.6720 | 67.20% |
| CYP3A4 substrate | + | 0.5992 | 59.92% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8607 | 86.07% |
| CYP3A4 inhibition | + | 0.9153 | 91.53% |
| CYP2C9 inhibition | + | 0.8897 | 88.97% |
| CYP2C19 inhibition | + | 0.9591 | 95.91% |
| CYP2D6 inhibition | - | 0.5428 | 54.28% |
| CYP1A2 inhibition | + | 0.5830 | 58.30% |
| CYP2C8 inhibition | + | 0.5777 | 57.77% |
| CYP inhibitory promiscuity | + | 0.9677 | 96.77% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5000 | 50.00% |
| Eye corrosion | - | 0.9872 | 98.72% |
| Eye irritation | - | 0.7662 | 76.62% |
| Skin irritation | - | 0.7996 | 79.96% |
| Skin corrosion | - | 0.9546 | 95.46% |
| Ames mutagenesis | + | 0.6046 | 60.46% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8311 | 83.11% |
| Micronuclear | + | 0.5374 | 53.74% |
| Hepatotoxicity | + | 0.6250 | 62.50% |
| skin sensitisation | - | 0.6588 | 65.88% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.5616 | 56.16% |
| Acute Oral Toxicity (c) | III | 0.6668 | 66.68% |
| Estrogen receptor binding | + | 0.9275 | 92.75% |
| Androgen receptor binding | + | 0.7678 | 76.78% |
| Thyroid receptor binding | + | 0.6840 | 68.40% |
| Glucocorticoid receptor binding | + | 0.8999 | 89.99% |
| Aromatase binding | - | 0.5677 | 56.77% |
| PPAR gamma | + | 0.7691 | 76.91% |
| Honey bee toxicity | - | 0.8199 | 81.99% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.9967 | 99.67% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.95% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.68% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.37% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.95% | 86.33% |
| CHEMBL240 | Q12809 | HERG | 96.87% | 89.76% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 95.75% | 92.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.73% | 98.95% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 91.53% | 96.77% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.35% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.33% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.14% | 94.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.70% | 91.49% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.19% | 94.73% |
| CHEMBL5925 | P22413 | Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 | 89.54% | 92.38% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.31% | 98.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.10% | 96.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.74% | 95.50% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 86.02% | 94.80% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.97% | 89.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.42% | 94.75% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.66% | 96.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.84% | 90.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.44% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.02% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 162914602 |
| LOTUS | LTS0150971 |
| wikiData | Q105009493 |