CID 23902322
| Internal ID | 4096afde-7e34-400b-a47e-8956591ac749 |
| Taxonomy | Organoheterocyclic compounds > Benzofurans > Phenylbenzofurans |
| IUPAC Name | 7-(3,4-dihydroxyphenyl)-6,9-dimethoxydibenzofuran-2,3-diol |
| SMILES (Canonical) | COC1=C2C3=CC(=C(C=C3OC2=C(C(=C1)C4=CC(=C(C=C4)O)O)OC)O)O |
| SMILES (Isomeric) | COC1=C2C3=CC(=C(C=C3OC2=C(C(=C1)C4=CC(=C(C=C4)O)O)OC)O)O |
| InChI | InChI=1S/C20H16O7/c1-25-17-7-10(9-3-4-12(21)13(22)5-9)19(26-2)20-18(17)11-6-14(23)15(24)8-16(11)27-20/h3-8,21-24H,1-2H3 |
| InChI Key | BSCBIPAJRHENCS-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C20H16O7 |
| Molecular Weight | 368.30 g/mol |
| Exact Mass | 368.08960285 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 4.09 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 3 |
| NCGC00180635-01 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9782 | 97.82% |
| Caco-2 | + | 0.7191 | 71.91% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7366 | 73.66% |
| OATP2B1 inhibitior | + | 0.5772 | 57.72% |
| OATP1B1 inhibitior | + | 0.9501 | 95.01% |
| OATP1B3 inhibitior | + | 0.9700 | 97.00% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.7294 | 72.94% |
| P-glycoprotein inhibitior | - | 0.5071 | 50.71% |
| P-glycoprotein substrate | - | 0.7664 | 76.64% |
| CYP3A4 substrate | + | 0.5365 | 53.65% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.3618 | 36.18% |
| CYP3A4 inhibition | - | 0.6723 | 67.23% |
| CYP2C9 inhibition | + | 0.7137 | 71.37% |
| CYP2C19 inhibition | + | 0.7880 | 78.80% |
| CYP2D6 inhibition | - | 0.7298 | 72.98% |
| CYP1A2 inhibition | + | 0.8422 | 84.22% |
| CYP2C8 inhibition | + | 0.8569 | 85.69% |
| CYP inhibitory promiscuity | + | 0.8628 | 86.28% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8708 | 87.08% |
| Carcinogenicity (trinary) | Warning | 0.3874 | 38.74% |
| Eye corrosion | - | 0.9870 | 98.70% |
| Eye irritation | + | 0.6758 | 67.58% |
| Skin irritation | - | 0.7303 | 73.03% |
| Skin corrosion | - | 0.9393 | 93.93% |
| Ames mutagenesis | + | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6572 | 65.72% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.8501 | 85.01% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.8862 | 88.62% |
| Acute Oral Toxicity (c) | III | 0.5571 | 55.71% |
| Estrogen receptor binding | + | 0.9021 | 90.21% |
| Androgen receptor binding | + | 0.8960 | 89.60% |
| Thyroid receptor binding | + | 0.7292 | 72.92% |
| Glucocorticoid receptor binding | + | 0.8837 | 88.37% |
| Aromatase binding | + | 0.8396 | 83.96% |
| PPAR gamma | + | 0.8282 | 82.82% |
| Honey bee toxicity | - | 0.8210 | 82.10% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | + | 0.5951 | 59.51% |
| Fish aquatic toxicity | + | 0.9498 | 94.98% |
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 | 98.86% | 91.11% |
| CHEMBL5747 | Q92793 | CREB-binding protein | 94.20% | 95.12% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.02% | 94.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.25% | 99.15% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 92.20% | 98.35% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 91.93% | 80.78% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.71% | 89.00% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 91.17% | 98.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.67% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.42% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.73% | 95.56% |
| CHEMBL3438 | Q05513 | Protein kinase C zeta | 88.21% | 88.48% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 88.14% | 94.03% |
| CHEMBL3194 | P02766 | Transthyretin | 85.85% | 90.71% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 85.78% | 93.31% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.73% | 99.17% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.22% | 92.94% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.96% | 98.75% |
| CHEMBL5903 | Q04771 | Activin receptor type-1 | 83.70% | 89.93% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.08% | 85.14% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 81.49% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 23902322 |
| LOTUS | LTS0057425 |
| wikiData | Q103816971 |