4-(1,3-Benzodioxol-5-yl)-9-hydroxy-6,7-dimethoxybenzo[f][1]benzofuran-3-one
| Internal ID | 781bb3b4-b86a-4525-8e6b-e83bee61b6f4 |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | 4-(1,3-benzodioxol-5-yl)-9-hydroxy-6,7-dimethoxybenzo[f][1]benzofuran-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H16O7/c1-24-15-6-11-12(7-16(15)25-2)20(23)21-19(13(22)8-26-21)18(11)10-3-4-14-17(5-10)28-9-27-14/h3-7,23H,8-9H2,1-2H3 |
| InChI Key | ZBLWHCJFPMLJPJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H16O7 |
| Molecular Weight | 380.30 g/mol |
| Exact Mass | 380.08960285 g/mol |
| Topological Polar Surface Area (TPSA) | 83.50 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 3.53 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 4-(1,3-Benzodioxol-5-yl)-9-hydroxy-6,7-dimethoxybenzo[f][1]benzofuran-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/4-13-benzodioxol-5-yl-9-hydroxy-67-dimethoxybenzof1benzofuran-3-one.jpg "2D Structure of 4-(1,3-Benzodioxol-5-yl)-9-hydroxy-6,7-dimethoxybenzo[f][1]benzofuran-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9725 | 97.25% |
| Caco-2 | + | 0.8196 | 81.96% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7959 | 79.59% |
| OATP2B1 inhibitior | - | 0.8698 | 86.98% |
| OATP1B1 inhibitior | + | 0.8927 | 89.27% |
| OATP1B3 inhibitior | + | 0.9414 | 94.14% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.7527 | 75.27% |
| P-glycoprotein inhibitior | + | 0.6127 | 61.27% |
| P-glycoprotein substrate | - | 0.8237 | 82.37% |
| CYP3A4 substrate | + | 0.5637 | 56.37% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7851 | 78.51% |
| CYP3A4 inhibition | + | 0.7875 | 78.75% |
| CYP2C9 inhibition | + | 0.9074 | 90.74% |
| CYP2C19 inhibition | + | 0.8734 | 87.34% |
| CYP2D6 inhibition | - | 0.5997 | 59.97% |
| CYP1A2 inhibition | - | 0.8613 | 86.13% |
| CYP2C8 inhibition | + | 0.5056 | 50.56% |
| CYP inhibitory promiscuity | + | 0.8340 | 83.40% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.4023 | 40.23% |
| Eye corrosion | - | 0.9898 | 98.98% |
| Eye irritation | - | 0.6379 | 63.79% |
| Skin irritation | - | 0.8136 | 81.36% |
| Skin corrosion | - | 0.9644 | 96.44% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4273 | 42.73% |
| Micronuclear | + | 0.8333 | 83.33% |
| Hepatotoxicity | + | 0.5448 | 54.48% |
| skin sensitisation | - | 0.7298 | 72.98% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.6007 | 60.07% |
| Acute Oral Toxicity (c) | III | 0.4285 | 42.85% |
| Estrogen receptor binding | + | 0.8762 | 87.62% |
| Androgen receptor binding | + | 0.6402 | 64.02% |
| Thyroid receptor binding | + | 0.6746 | 67.46% |
| Glucocorticoid receptor binding | + | 0.9016 | 90.16% |
| Aromatase binding | + | 0.6131 | 61.31% |
| PPAR gamma | + | 0.8197 | 81.97% |
| Honey bee toxicity | - | 0.8455 | 84.55% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5449 | 54.49% |
| Fish aquatic toxicity | + | 0.9143 | 91.43% |
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 | 98.90% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.47% | 94.45% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 97.43% | 96.77% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.60% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.43% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.33% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.18% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.09% | 89.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 93.08% | 92.62% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 90.87% | 94.80% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.80% | 94.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.70% | 96.09% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 86.54% | 80.96% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 84.07% | 96.00% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 83.82% | 82.67% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.51% | 94.75% |
| CHEMBL5925 | P22413 | Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 | 82.72% | 92.38% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.67% | 99.15% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.18% | 96.00% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 81.21% | 96.12% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 80.49% | 95.78% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.32% | 95.89% |
| CHEMBL2002 | P12268 | Inosine-5'-monophosphate dehydrogenase 2 | 80.31% | 98.21% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.08% | 99.17% |
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 | 162916389 |
| LOTUS | LTS0185900 |
| wikiData | Q105370704 |