[7-Hydroxy-3-(4-hydroxyphenyl)-8-methyl-1,2-bis[(2-phenylacetyl)oxy]dibenzofuran-4-yl] 4-hydroxybenzoate
| Internal ID | 4a2b644b-4bbe-4120-b8c3-6f2f263ee155 |
| Taxonomy | Organoheterocyclic compounds > Benzofurans > Phenylbenzofurans |
| IUPAC Name | [7-hydroxy-3-(4-hydroxyphenyl)-8-methyl-1,2-bis[(2-phenylacetyl)oxy]dibenzofuran-4-yl] 4-hydroxybenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C42H30O10/c1-24-20-31-33(23-32(24)45)49-40-37(31)41(51-35(47)22-26-10-6-3-7-11-26)38(50-34(46)21-25-8-4-2-5-9-25)36(27-12-16-29(43)17-13-27)39(40)52-42(48)28-14-18-30(44)19-15-28/h2-20,23,43-45H,21-22H2,1H3 |
| InChI Key | JSBZNSOSJNBLHW-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C42H30O10 |
| Molecular Weight | 694.70 g/mol |
| Exact Mass | 694.18389715 g/mol |
| Topological Polar Surface Area (TPSA) | 153.00 Ų |
| XlogP | 8.70 |
| Atomic LogP (AlogP) | 8.19 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of [7-Hydroxy-3-(4-hydroxyphenyl)-8-methyl-1,2-bis[(2-phenylacetyl)oxy]dibenzofuran-4-yl] 4-hydroxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/a05ed090-85cb-11ee-87e4-c5967d137956.jpg "2D Structure of [7-Hydroxy-3-(4-hydroxyphenyl)-8-methyl-1,2-bis[(2-phenylacetyl)oxy]dibenzofuran-4-yl] 4-hydroxybenzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9788 | 97.88% |
| Caco-2 | - | 0.8568 | 85.68% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8030 | 80.30% |
| OATP2B1 inhibitior | - | 0.8552 | 85.52% |
| OATP1B1 inhibitior | + | 0.8775 | 87.75% |
| OATP1B3 inhibitior | + | 0.7911 | 79.11% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9837 | 98.37% |
| P-glycoprotein inhibitior | + | 0.8845 | 88.45% |
| P-glycoprotein substrate | - | 0.5910 | 59.10% |
| CYP3A4 substrate | + | 0.6338 | 63.38% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | - | 0.8340 | 83.40% |
| CYP3A4 inhibition | - | 0.8874 | 88.74% |
| CYP2C9 inhibition | + | 0.9016 | 90.16% |
| CYP2C19 inhibition | + | 0.5215 | 52.15% |
| CYP2D6 inhibition | - | 0.9361 | 93.61% |
| CYP1A2 inhibition | - | 0.6196 | 61.96% |
| CYP2C8 inhibition | + | 0.9402 | 94.02% |
| CYP inhibitory promiscuity | + | 0.5999 | 59.99% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9443 | 94.43% |
| Carcinogenicity (trinary) | Non-required | 0.4108 | 41.08% |
| Eye corrosion | - | 0.9915 | 99.15% |
| Eye irritation | - | 0.8516 | 85.16% |
| Skin irritation | - | 0.7751 | 77.51% |
| Skin corrosion | - | 0.9556 | 95.56% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7229 | 72.29% |
| Micronuclear | + | 0.8677 | 86.77% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8947 | 89.47% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.8895 | 88.95% |
| Acute Oral Toxicity (c) | III | 0.5377 | 53.77% |
| Estrogen receptor binding | + | 0.8594 | 85.94% |
| Androgen receptor binding | + | 0.9056 | 90.56% |
| Thyroid receptor binding | + | 0.5705 | 57.05% |
| Glucocorticoid receptor binding | + | 0.7309 | 73.09% |
| Aromatase binding | - | 0.6203 | 62.03% |
| PPAR gamma | + | 0.7366 | 73.66% |
| Honey bee toxicity | - | 0.7706 | 77.06% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9804 | 98.04% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.53% | 98.95% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 95.04% | 91.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.25% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.79% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.67% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.48% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.04% | 95.56% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 91.77% | 95.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 90.66% | 95.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.49% | 94.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.26% | 91.11% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 89.18% | 92.67% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.91% | 96.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 86.18% | 97.21% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 85.72% | 85.31% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.60% | 98.75% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 84.25% | 98.35% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.12% | 99.23% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.65% | 99.15% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.87% | 95.89% |
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 | 162901389 |
| LOTUS | LTS0212422 |
| wikiData | Q105134256 |