2,8-Dihydroxy-6-[2-hydroxy-4-(3-hydroxy-4-sulfooxyphenyl)phenoxy]dibenzofuran-3-carboxylic acid
| Internal ID | c0ff2968-bcbd-447f-a01c-7c18ed4b8f67 |
| Taxonomy | Organoheterocyclic compounds > Benzofurans > Dibenzofurans |
| IUPAC Name | 2,8-dihydroxy-6-[2-hydroxy-4-(3-hydroxy-4-sulfooxyphenyl)phenoxy]dibenzofuran-3-carboxylic acid |
| SMILES (Canonical) | C1=CC(=C(C=C1C2=CC(=C(C=C2)OS(=O)(=O)O)O)O)OC3=CC(=CC4=C3OC5=CC(=C(C=C54)O)C(=O)O)O |
| SMILES (Isomeric) | C1=CC(=C(C=C1C2=CC(=C(C=C2)OS(=O)(=O)O)O)O)OC3=CC(=CC4=C3OC5=CC(=C(C=C54)O)C(=O)O)O |
| InChI | InChI=1S/C25H16O12S/c26-13-7-15-14-9-17(27)16(25(30)31)10-22(14)36-24(15)23(8-13)35-20-3-1-11(5-18(20)28)12-2-4-21(19(29)6-12)37-38(32,33)34/h1-10,26-29H,(H,30,31)(H,32,33,34) |
| InChI Key | FRUOIAVWHGWBQO-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C25H16O12S |
| Molecular Weight | 540.50 g/mol |
| Exact Mass | 540.03624712 g/mol |
| Topological Polar Surface Area (TPSA) | 213.00 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 4.75 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 6 |
| BDBM50225276 |
| 6-(3,3''-dihydroxy-4''-sulfooxy-biphenyl-4-yloxy)-2,8-dihydroxy-dibenzofuran-3-carboxylic acid |
![2D Structure of 2,8-Dihydroxy-6-[2-hydroxy-4-(3-hydroxy-4-sulfooxyphenyl)phenoxy]dibenzofuran-3-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/28-dihydroxy-6-2-hydroxy-4-3-hydroxy-4-sulfooxyphenylphenoxydibenzofuran-3-carboxylic-acid.jpg "2D Structure of 2,8-Dihydroxy-6-[2-hydroxy-4-(3-hydroxy-4-sulfooxyphenyl)phenoxy]dibenzofuran-3-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8432 | 84.32% |
| Caco-2 | - | 0.8762 | 87.62% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.4035 | 40.35% |
| OATP2B1 inhibitior | + | 0.5796 | 57.96% |
| OATP1B1 inhibitior | + | 0.9362 | 93.62% |
| OATP1B3 inhibitior | + | 0.9156 | 91.56% |
| MATE1 inhibitior | - | 0.6600 | 66.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.8362 | 83.62% |
| P-glycoprotein inhibitior | + | 0.7195 | 71.95% |
| P-glycoprotein substrate | - | 0.7524 | 75.24% |
| CYP3A4 substrate | + | 0.5294 | 52.94% |
| CYP2C9 substrate | - | 0.6100 | 61.00% |
| CYP2D6 substrate | - | 0.8888 | 88.88% |
| CYP3A4 inhibition | - | 0.9179 | 91.79% |
| CYP2C9 inhibition | - | 0.7910 | 79.10% |
| CYP2C19 inhibition | - | 0.8623 | 86.23% |
| CYP2D6 inhibition | - | 0.9118 | 91.18% |
| CYP1A2 inhibition | - | 0.7172 | 71.72% |
| CYP2C8 inhibition | + | 0.8543 | 85.43% |
| CYP inhibitory promiscuity | - | 0.7403 | 74.03% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | + | 0.5671 | 56.71% |
| Carcinogenicity (trinary) | Non-required | 0.6006 | 60.06% |
| Eye corrosion | - | 0.9454 | 94.54% |
| Eye irritation | - | 0.7588 | 75.88% |
| Skin irritation | - | 0.7396 | 73.96% |
| Skin corrosion | - | 0.8337 | 83.37% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5771 | 57.71% |
| Micronuclear | + | 0.9400 | 94.00% |
| Hepatotoxicity | + | 0.5232 | 52.32% |
| skin sensitisation | - | 0.8429 | 84.29% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.7032 | 70.32% |
| Acute Oral Toxicity (c) | III | 0.6372 | 63.72% |
| Estrogen receptor binding | + | 0.8081 | 80.81% |
| Androgen receptor binding | + | 0.9179 | 91.79% |
| Thyroid receptor binding | + | 0.5837 | 58.37% |
| Glucocorticoid receptor binding | + | 0.7733 | 77.33% |
| Aromatase binding | - | 0.4843 | 48.43% |
| PPAR gamma | + | 0.7117 | 71.17% |
| Honey bee toxicity | - | 0.7838 | 78.38% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.8050 | 80.50% |
| Fish aquatic toxicity | + | 0.9958 | 99.58% |
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 |
|---|---|---|---|---|
| CHEMBL3194 | P02766 | Transthyretin | 97.47% | 90.71% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 95.51% | 87.67% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.47% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.99% | 94.00% |
| CHEMBL1811 | P34995 | Prostanoid EP1 receptor | 91.64% | 95.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.15% | 94.45% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 91.06% | 81.11% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.75% | 99.15% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 90.36% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.68% | 98.95% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 88.59% | 94.42% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 88.11% | 85.31% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.05% | 99.23% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 87.30% | 83.57% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.30% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.70% | 89.00% |
| CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 83.56% | 88.84% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.78% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.54% | 94.73% |
| CHEMBL5905 | Q04828 | Aldo-keto reductase family 1 member C1 | 80.33% | 91.79% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 24178901 |
| LOTUS | LTS0191801 |
| wikiData | Q105000448 |