2,5-Bis(3,4-dihydroxyphenyl)furan-3-carbaldehyde
| Internal ID | 633116b3-3239-4817-97f2-151c71d34233 |
| Taxonomy | Organoheterocyclic compounds > Furans > Diphenylfurans > 2,5-diphenylfurans |
| IUPAC Name | 2,5-bis(3,4-dihydroxyphenyl)furan-3-carbaldehyde |
| SMILES (Canonical) | C1=CC(=C(C=C1C2=CC(=C(O2)C3=CC(=C(C=C3)O)O)C=O)O)O |
| SMILES (Isomeric) | C1=CC(=C(C=C1C2=CC(=C(O2)C3=CC(=C(C=C3)O)O)C=O)O)O |
| InChI | InChI=1S/C17H12O6/c18-8-11-7-16(9-1-3-12(19)14(21)5-9)23-17(11)10-2-4-13(20)15(22)6-10/h1-8,19-22H |
| InChI Key | WHGJTDWIWKFYPB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H12O6 |
| Molecular Weight | 312.27 g/mol |
| Exact Mass | 312.06338810 g/mol |
| Topological Polar Surface Area (TPSA) | 111.00 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 3.25 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 3 |
| 2,5-bis(3,4-dihydroxyphenyl)furan-3-carbaldehyde |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9724 | 97.24% |
| Caco-2 | - | 0.7841 | 78.41% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8345 | 83.45% |
| OATP2B1 inhibitior | + | 0.5764 | 57.64% |
| OATP1B1 inhibitior | + | 0.8969 | 89.69% |
| OATP1B3 inhibitior | + | 0.9477 | 94.77% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein inhibitior | - | 0.8860 | 88.60% |
| P-glycoprotein substrate | - | 0.9664 | 96.64% |
| CYP3A4 substrate | - | 0.5909 | 59.09% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8155 | 81.55% |
| CYP3A4 inhibition | - | 0.7280 | 72.80% |
| CYP2C9 inhibition | + | 0.7007 | 70.07% |
| CYP2C19 inhibition | - | 0.6227 | 62.27% |
| CYP2D6 inhibition | - | 0.9306 | 93.06% |
| CYP1A2 inhibition | + | 0.8142 | 81.42% |
| CYP2C8 inhibition | + | 0.5751 | 57.51% |
| CYP inhibitory promiscuity | + | 0.7754 | 77.54% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.4843 | 48.43% |
| Eye corrosion | - | 0.9834 | 98.34% |
| Eye irritation | + | 0.7910 | 79.10% |
| Skin irritation | - | 0.5125 | 51.25% |
| Skin corrosion | - | 0.9389 | 93.89% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7597 | 75.97% |
| Micronuclear | + | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.6846 | 68.46% |
| skin sensitisation | - | 0.6787 | 67.87% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.5333 | 53.33% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.6710 | 67.10% |
| Acute Oral Toxicity (c) | III | 0.5830 | 58.30% |
| Estrogen receptor binding | + | 0.8816 | 88.16% |
| Androgen receptor binding | + | 0.9043 | 90.43% |
| Thyroid receptor binding | + | 0.7298 | 72.98% |
| Glucocorticoid receptor binding | + | 0.9376 | 93.76% |
| Aromatase binding | + | 0.8256 | 82.56% |
| PPAR gamma | + | 0.9376 | 93.76% |
| Honey bee toxicity | - | 0.8713 | 87.13% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9708 | 97.08% |
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 |
|---|---|---|---|---|
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 99.34% | 98.11% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.71% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.60% | 91.49% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 93.01% | 99.15% |
| CHEMBL3194 | P02766 | Transthyretin | 92.72% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.93% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.12% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.06% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.36% | 86.33% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 84.68% | 93.40% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.66% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.80% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
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| PubChem | 101733176 |
| LOTUS | LTS0047077 |
| wikiData | Q105305295 |