[3-(3,4-Dihydroxyphenyl)-7-hydroxy-8-methyl-1,2-bis[(2-phenylacetyl)oxy]dibenzofuran-4-yl] 2-phenylacetate
| Internal ID | b090dd71-5fc8-41d9-ba71-d1db3e7526b2 |
| Taxonomy | Organoheterocyclic compounds > Benzofurans > Phenylbenzofurans |
| IUPAC Name | [3-(3,4-dihydroxyphenyl)-7-hydroxy-8-methyl-1,2-bis[(2-phenylacetyl)oxy]dibenzofuran-4-yl] 2-phenylacetate |
| SMILES (Canonical) | CC1=CC2=C(C=C1O)OC3=C2C(=C(C(=C3OC(=O)CC4=CC=CC=C4)C5=CC(=C(C=C5)O)O)OC(=O)CC6=CC=CC=C6)OC(=O)CC7=CC=CC=C7 |
| SMILES (Isomeric) | CC1=CC2=C(C=C1O)OC3=C2C(=C(C(=C3OC(=O)CC4=CC=CC=C4)C5=CC(=C(C=C5)O)O)OC(=O)CC6=CC=CC=C6)OC(=O)CC7=CC=CC=C7 |
| InChI | InChI=1S/C43H32O10/c1-25-19-30-34(24-32(25)45)50-42-39(30)43(53-37(49)22-28-15-9-4-10-16-28)41(52-36(48)21-27-13-7-3-8-14-27)38(29-17-18-31(44)33(46)23-29)40(42)51-35(47)20-26-11-5-2-6-12-26/h2-19,23-24,44-46H,20-22H2,1H3 |
| InChI Key | NHIQOHOWOOWAHK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C43H32O10 |
| Molecular Weight | 708.70 g/mol |
| Exact Mass | 708.19954721 g/mol |
| Topological Polar Surface Area (TPSA) | 153.00 Ų |
| XlogP | 8.60 |
| Atomic LogP (AlogP) | 8.12 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of [3-(3,4-Dihydroxyphenyl)-7-hydroxy-8-methyl-1,2-bis[(2-phenylacetyl)oxy]dibenzofuran-4-yl] 2-phenylacetate](https://plantaedb.com/storage/docs/compounds/2023/11/f71b99f0-8757-11ee-9c92-659a8dd4aa45.jpg "2D Structure of [3-(3,4-Dihydroxyphenyl)-7-hydroxy-8-methyl-1,2-bis[(2-phenylacetyl)oxy]dibenzofuran-4-yl] 2-phenylacetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9589 | 95.89% |
| Caco-2 | - | 0.8465 | 84.65% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7980 | 79.80% |
| OATP2B1 inhibitior | - | 0.8512 | 85.12% |
| OATP1B1 inhibitior | + | 0.9248 | 92.48% |
| OATP1B3 inhibitior | + | 0.8969 | 89.69% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9877 | 98.77% |
| P-glycoprotein inhibitior | + | 0.8772 | 87.72% |
| P-glycoprotein substrate | - | 0.7223 | 72.23% |
| CYP3A4 substrate | + | 0.5950 | 59.50% |
| CYP2C9 substrate | - | 0.5976 | 59.76% |
| CYP2D6 substrate | - | 0.8014 | 80.14% |
| CYP3A4 inhibition | - | 0.8973 | 89.73% |
| CYP2C9 inhibition | + | 0.7539 | 75.39% |
| CYP2C19 inhibition | - | 0.5232 | 52.32% |
| CYP2D6 inhibition | - | 0.9495 | 94.95% |
| CYP1A2 inhibition | - | 0.5854 | 58.54% |
| CYP2C8 inhibition | + | 0.8543 | 85.43% |
| CYP inhibitory promiscuity | - | 0.6000 | 60.00% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9443 | 94.43% |
| Carcinogenicity (trinary) | Non-required | 0.4459 | 44.59% |
| Eye corrosion | - | 0.9915 | 99.15% |
| Eye irritation | - | 0.8575 | 85.75% |
| Skin irritation | - | 0.7731 | 77.31% |
| Skin corrosion | - | 0.9432 | 94.32% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7856 | 78.56% |
| Micronuclear | + | 0.8618 | 86.18% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8814 | 88.14% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.9154 | 91.54% |
| Acute Oral Toxicity (c) | III | 0.5054 | 50.54% |
| Estrogen receptor binding | + | 0.8750 | 87.50% |
| Androgen receptor binding | + | 0.8829 | 88.29% |
| Thyroid receptor binding | + | 0.5617 | 56.17% |
| Glucocorticoid receptor binding | + | 0.7318 | 73.18% |
| Aromatase binding | - | 0.5749 | 57.49% |
| PPAR gamma | + | 0.7705 | 77.05% |
| Honey bee toxicity | - | 0.7384 | 73.84% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9833 | 98.33% |
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 | 98.26% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.65% | 91.11% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 95.63% | 99.15% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.77% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.68% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.06% | 89.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 90.34% | 95.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.78% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.53% | 99.17% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 89.52% | 91.71% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.87% | 96.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.94% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.12% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.47% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.28% | 85.14% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 83.72% | 93.31% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 80.64% | 92.67% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162858216 |
| LOTUS | LTS0160860 |
| wikiData | Q105179392 |