5-((5-((5-(Hydroxymethyl)furan-2-yl)methoxy(methoxymethyl))furan-2-yl)methoxy(methoxymethyl))furan-2-carbaldehyde
| Internal ID | ba72f70b-59ac-474e-bb9c-678544f6f771 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aldehydes > Aryl-aldehydes |
| IUPAC Name | 5-[[[5-[[[5-(hydroxymethyl)furan-2-yl]-methoxymethoxy]methyl]furan-2-yl]-methoxymethoxy]methyl]furan-2-carbaldehyde |
| SMILES (Canonical) | COC(C1=CC=C(O1)CO)OCC2=CC=C(O2)C(OC)OCC3=CC=C(O3)C=O |
| SMILES (Isomeric) | COC(C1=CC=C(O1)CO)OCC2=CC=C(O2)C(OC)OCC3=CC=C(O3)C=O |
| InChI | InChI=1S/C20H22O9/c1-23-19(17-7-5-14(10-22)28-17)26-12-16-6-8-18(29-16)20(24-2)25-11-15-4-3-13(9-21)27-15/h3-9,19-20,22H,10-12H2,1-2H3 |
| InChI Key | PZSNLKNVMWGXIN-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H22O9 |
| Molecular Weight | 406.40 g/mol |
| Exact Mass | 406.12638228 g/mol |
| Topological Polar Surface Area (TPSA) | 114.00 Ų |
| XlogP | 0.50 |
| Atomic LogP (AlogP) | 3.49 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 12 |
| 5-({5-[(5-(hydroxymethyl)furan-2-yl)methoxy(methoxymethyl)]furan-2-yl}methoxy(methoxymethyl))furan-2-carbaldehyde |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8715 | 87.15% |
| Caco-2 | - | 0.6843 | 68.43% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7723 | 77.23% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8408 | 84.08% |
| OATP1B3 inhibitior | + | 0.9127 | 91.27% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | + | 0.8565 | 85.65% |
| P-glycoprotein inhibitior | + | 0.7440 | 74.40% |
| P-glycoprotein substrate | - | 0.8558 | 85.58% |
| CYP3A4 substrate | - | 0.5519 | 55.19% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8210 | 82.10% |
| CYP3A4 inhibition | - | 0.8764 | 87.64% |
| CYP2C9 inhibition | - | 0.8432 | 84.32% |
| CYP2C19 inhibition | - | 0.8173 | 81.73% |
| CYP2D6 inhibition | - | 0.9336 | 93.36% |
| CYP1A2 inhibition | - | 0.6554 | 65.54% |
| CYP2C8 inhibition | - | 0.8397 | 83.97% |
| CYP inhibitory promiscuity | - | 0.7562 | 75.62% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8224 | 82.24% |
| Carcinogenicity (trinary) | Non-required | 0.4953 | 49.53% |
| Eye corrosion | - | 0.9529 | 95.29% |
| Eye irritation | - | 0.9268 | 92.68% |
| Skin irritation | - | 0.8321 | 83.21% |
| Skin corrosion | - | 0.9537 | 95.37% |
| Ames mutagenesis | + | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8993 | 89.93% |
| Micronuclear | - | 0.7141 | 71.41% |
| Hepatotoxicity | + | 0.5566 | 55.66% |
| skin sensitisation | - | 0.6869 | 68.69% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | - | 0.5000 | 50.00% |
| Mitochondrial toxicity | - | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.6398 | 63.98% |
| Acute Oral Toxicity (c) | III | 0.6194 | 61.94% |
| Estrogen receptor binding | + | 0.8404 | 84.04% |
| Androgen receptor binding | + | 0.6223 | 62.23% |
| Thyroid receptor binding | + | 0.5270 | 52.70% |
| Glucocorticoid receptor binding | + | 0.8186 | 81.86% |
| Aromatase binding | + | 0.6469 | 64.69% |
| PPAR gamma | + | 0.6797 | 67.97% |
| Honey bee toxicity | - | 0.8611 | 86.11% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6955 | 69.55% |
| Fish aquatic toxicity | - | 0.7740 | 77.40% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.30% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.79% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.65% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.41% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.14% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.38% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.22% | 94.73% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 82.75% | 89.67% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.86% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.36% | 90.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.32% | 95.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.00% | 94.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 25112656 |
| LOTUS | LTS0142737 |
| wikiData | Q105217101 |