[2,6,7-Trihydroxy-3-(4-hydroxyphenyl)-1-(2-phenylacetyl)oxydibenzofuran-4-yl] 4-hydroxybenzoate
| Internal ID | 5825ec54-b930-4919-97f2-34945c4b1d3c |
| Taxonomy | Organoheterocyclic compounds > Benzofurans > Phenylbenzofurans |
| IUPAC Name | [2,6,7-trihydroxy-3-(4-hydroxyphenyl)-1-(2-phenylacetyl)oxydibenzofuran-4-yl] 4-hydroxybenzoate |
| SMILES (Canonical) | C1=CC=C(C=C1)CC(=O)OC2=C(C(=C(C3=C2C4=C(O3)C(=C(C=C4)O)O)OC(=O)C5=CC=C(C=C5)O)C6=CC=C(C=C6)O)O |
| SMILES (Isomeric) | C1=CC=C(C=C1)CC(=O)OC2=C(C(=C(C3=C2C4=C(O3)C(=C(C=C4)O)O)OC(=O)C5=CC=C(C=C5)O)C6=CC=C(C=C6)O)O |
| InChI | InChI=1S/C33H22O10/c34-20-10-6-18(7-11-20)25-28(39)30(41-24(37)16-17-4-2-1-3-5-17)26-22-14-15-23(36)27(38)29(22)42-32(26)31(25)43-33(40)19-8-12-21(35)13-9-19/h1-15,34-36,38-39H,16H2 |
| InChI Key | BJTLCQINEHQRFQ-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C33H22O10 |
| Molecular Weight | 578.50 g/mol |
| Exact Mass | 578.12129689 g/mol |
| Topological Polar Surface Area (TPSA) | 167.00 Ų |
| XlogP | 6.30 |
| Atomic LogP (AlogP) | 6.15 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of [2,6,7-Trihydroxy-3-(4-hydroxyphenyl)-1-(2-phenylacetyl)oxydibenzofuran-4-yl] 4-hydroxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/267-trihydroxy-3-4-hydroxyphenyl-1-2-phenylacetyloxydibenzofuran-4-yl-4-hydroxybenzoate.jpg "2D Structure of [2,6,7-Trihydroxy-3-(4-hydroxyphenyl)-1-(2-phenylacetyl)oxydibenzofuran-4-yl] 4-hydroxybenzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9507 | 95.07% |
| Caco-2 | - | 0.9207 | 92.07% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.7601 | 76.01% |
| OATP2B1 inhibitior | + | 0.5781 | 57.81% |
| OATP1B1 inhibitior | + | 0.8383 | 83.83% |
| OATP1B3 inhibitior | + | 0.8811 | 88.11% |
| MATE1 inhibitior | - | 0.7200 | 72.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9010 | 90.10% |
| P-glycoprotein inhibitior | + | 0.7706 | 77.06% |
| P-glycoprotein substrate | - | 0.5981 | 59.81% |
| CYP3A4 substrate | + | 0.6015 | 60.15% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8155 | 81.55% |
| CYP3A4 inhibition | - | 0.8808 | 88.08% |
| CYP2C9 inhibition | + | 0.6383 | 63.83% |
| CYP2C19 inhibition | - | 0.6447 | 64.47% |
| CYP2D6 inhibition | - | 0.9371 | 93.71% |
| CYP1A2 inhibition | - | 0.7129 | 71.29% |
| CYP2C8 inhibition | + | 0.9629 | 96.29% |
| CYP inhibitory promiscuity | - | 0.6827 | 68.27% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9443 | 94.43% |
| Carcinogenicity (trinary) | Non-required | 0.4687 | 46.87% |
| Eye corrosion | - | 0.9904 | 99.04% |
| Eye irritation | - | 0.6865 | 68.65% |
| Skin irritation | - | 0.7277 | 72.77% |
| Skin corrosion | - | 0.9578 | 95.78% |
| Ames mutagenesis | + | 0.5246 | 52.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3760 | 37.60% |
| Micronuclear | + | 0.8518 | 85.18% |
| Hepatotoxicity | + | 0.6250 | 62.50% |
| skin sensitisation | - | 0.8522 | 85.22% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.7886 | 78.86% |
| Acute Oral Toxicity (c) | III | 0.4145 | 41.45% |
| Estrogen receptor binding | + | 0.8499 | 84.99% |
| Androgen receptor binding | + | 0.8634 | 86.34% |
| Thyroid receptor binding | + | 0.5485 | 54.85% |
| Glucocorticoid receptor binding | + | 0.5746 | 57.46% |
| Aromatase binding | - | 0.6328 | 63.28% |
| PPAR gamma | + | 0.7239 | 72.39% |
| Honey bee toxicity | - | 0.7832 | 78.32% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9825 | 98.25% |
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 |
|---|---|---|---|---|
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 96.15% | 95.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.05% | 91.11% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 95.18% | 91.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.16% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.41% | 99.17% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 92.39% | 98.35% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 91.37% | 95.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.91% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.55% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.72% | 89.00% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 89.06% | 92.67% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 89.04% | 94.62% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 88.33% | 95.64% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.60% | 99.15% |
| CHEMBL2276 | P45983 | c-Jun N-terminal kinase 1 | 86.09% | 96.90% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.03% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.97% | 94.73% |
| CHEMBL3194 | P02766 | Transthyretin | 80.94% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163103524 |
| LOTUS | LTS0045718 |
| wikiData | Q104937341 |