2-[8-Hydroxy-1,6-dimethoxy-7-(4-methoxyphenyl)dibenzofuran-2-yl]oxy-6-methyloxane-3,4,5-triol
| Internal ID | ad7a857c-facd-4adc-a47f-23c910aa78d2 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | 2-[8-hydroxy-1,6-dimethoxy-7-(4-methoxyphenyl)dibenzofuran-2-yl]oxy-6-methyloxane-3,4,5-triol |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2=C(C3=C(C=C2)OC4=C(C(=C(C=C34)O)C5=CC=C(C=C5)OC)OC)OC)O)O)O |
| SMILES (Isomeric) | CC1C(C(C(C(O1)OC2=C(C3=C(C=C2)OC4=C(C(=C(C=C34)O)C5=CC=C(C=C5)OC)OC)OC)O)O)O |
| InChI | InChI=1S/C27H28O10/c1-12-21(29)22(30)23(31)27(35-12)37-18-10-9-17-20(25(18)33-3)15-11-16(28)19(26(34-4)24(15)36-17)13-5-7-14(32-2)8-6-13/h5-12,21-23,27-31H,1-4H3 |
| InChI Key | BVXZZBSRUHMSQH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H28O10 |
| Molecular Weight | 512.50 g/mol |
| Exact Mass | 512.16824709 g/mol |
| Topological Polar Surface Area (TPSA) | 140.00 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 3.19 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 2-[8-Hydroxy-1,6-dimethoxy-7-(4-methoxyphenyl)dibenzofuran-2-yl]oxy-6-methyloxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/2-8-hydroxy-16-dimethoxy-7-4-methoxyphenyldibenzofuran-2-yloxy-6-methyloxane-345-triol.jpg "2D Structure of 2-[8-Hydroxy-1,6-dimethoxy-7-(4-methoxyphenyl)dibenzofuran-2-yl]oxy-6-methyloxane-3,4,5-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8159 | 81.59% |
| Caco-2 | - | 0.7390 | 73.90% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6333 | 63.33% |
| OATP2B1 inhibitior | - | 0.8523 | 85.23% |
| OATP1B1 inhibitior | + | 0.8854 | 88.54% |
| OATP1B3 inhibitior | + | 0.8958 | 89.58% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.8510 | 85.10% |
| P-glycoprotein inhibitior | + | 0.7072 | 70.72% |
| P-glycoprotein substrate | - | 0.6128 | 61.28% |
| CYP3A4 substrate | + | 0.6244 | 62.44% |
| CYP2C9 substrate | - | 0.8140 | 81.40% |
| CYP2D6 substrate | - | 0.7895 | 78.95% |
| CYP3A4 inhibition | - | 0.6217 | 62.17% |
| CYP2C9 inhibition | - | 0.8430 | 84.30% |
| CYP2C19 inhibition | - | 0.6138 | 61.38% |
| CYP2D6 inhibition | - | 0.7224 | 72.24% |
| CYP1A2 inhibition | - | 0.6366 | 63.66% |
| CYP2C8 inhibition | + | 0.8002 | 80.02% |
| CYP inhibitory promiscuity | + | 0.7258 | 72.58% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Danger | 0.4452 | 44.52% |
| Eye corrosion | - | 0.9878 | 98.78% |
| Eye irritation | - | 0.9342 | 93.42% |
| Skin irritation | - | 0.7750 | 77.50% |
| Skin corrosion | - | 0.9446 | 94.46% |
| Ames mutagenesis | + | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7263 | 72.63% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.6375 | 63.75% |
| skin sensitisation | - | 0.8887 | 88.87% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.9000 | 90.00% |
| Acute Oral Toxicity (c) | III | 0.4334 | 43.34% |
| Estrogen receptor binding | + | 0.8490 | 84.90% |
| Androgen receptor binding | + | 0.6637 | 66.37% |
| Thyroid receptor binding | + | 0.6965 | 69.65% |
| Glucocorticoid receptor binding | + | 0.7520 | 75.20% |
| Aromatase binding | + | 0.7157 | 71.57% |
| PPAR gamma | + | 0.7175 | 71.75% |
| Honey bee toxicity | - | 0.8302 | 83.02% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5051 | 50.51% |
| Fish aquatic toxicity | + | 0.9178 | 91.78% |
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 | 99.19% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.68% | 91.49% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 97.49% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.33% | 89.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 93.81% | 99.15% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 93.18% | 86.92% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.09% | 86.33% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 90.48% | 97.53% |
| CHEMBL5747 | Q92793 | CREB-binding protein | 90.30% | 95.12% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.97% | 95.56% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 89.32% | 93.31% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.87% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.86% | 98.95% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 87.10% | 95.78% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.93% | 96.09% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 86.89% | 91.71% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.65% | 98.75% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.50% | 92.94% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.49% | 90.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.12% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.03% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.33% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 73034336 |
| LOTUS | LTS0026071 |
| wikiData | Q103817067 |