(3,4,5-Trihydroxy-6-methyloxan-2-yl) 4-(hydroxymethyl)-2-methylfuran-3-carboxylate
| Internal ID | c584bfda-0006-40ed-a2e1-98e2cbadc34f |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Monosaccharides > Hexoses |
| IUPAC Name | (3,4,5-trihydroxy-6-methyloxan-2-yl) 4-(hydroxymethyl)-2-methylfuran-3-carboxylate |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC(=O)C2=C(OC=C2CO)C)O)O)O |
| SMILES (Isomeric) | CC1C(C(C(C(O1)OC(=O)C2=C(OC=C2CO)C)O)O)O |
| InChI | InChI=1S/C13H18O8/c1-5-8(7(3-14)4-19-5)12(18)21-13-11(17)10(16)9(15)6(2)20-13/h4,6,9-11,13-17H,3H2,1-2H3 |
| InChI Key | XEBULAHYBZLGDT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H18O8 |
| Molecular Weight | 302.28 g/mol |
| Exact Mass | 302.10016753 g/mol |
| Topological Polar Surface Area (TPSA) | 130.00 Ų |
| XlogP | -1.30 |
| Atomic LogP (AlogP) | -0.94 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6246 | 62.46% |
| Caco-2 | - | 0.7103 | 71.03% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7890 | 78.90% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8901 | 89.01% |
| OATP1B3 inhibitior | + | 0.9198 | 91.98% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.8936 | 89.36% |
| P-glycoprotein inhibitior | - | 0.8848 | 88.48% |
| P-glycoprotein substrate | - | 0.9277 | 92.77% |
| CYP3A4 substrate | + | 0.5266 | 52.66% |
| CYP2C9 substrate | - | 0.8074 | 80.74% |
| CYP2D6 substrate | - | 0.8683 | 86.83% |
| CYP3A4 inhibition | - | 0.7870 | 78.70% |
| CYP2C9 inhibition | - | 0.8805 | 88.05% |
| CYP2C19 inhibition | - | 0.8237 | 82.37% |
| CYP2D6 inhibition | - | 0.9368 | 93.68% |
| CYP1A2 inhibition | - | 0.7589 | 75.89% |
| CYP2C8 inhibition | - | 0.6919 | 69.19% |
| CYP inhibitory promiscuity | - | 0.6465 | 64.65% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.7399 | 73.99% |
| Eye corrosion | - | 0.9843 | 98.43% |
| Eye irritation | - | 0.9380 | 93.80% |
| Skin irritation | - | 0.8039 | 80.39% |
| Skin corrosion | - | 0.9598 | 95.98% |
| Ames mutagenesis | + | 0.5546 | 55.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7981 | 79.81% |
| Micronuclear | - | 0.6300 | 63.00% |
| Hepatotoxicity | - | 0.7390 | 73.90% |
| skin sensitisation | - | 0.7367 | 73.67% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.5333 | 53.33% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.8320 | 83.20% |
| Acute Oral Toxicity (c) | III | 0.7255 | 72.55% |
| Estrogen receptor binding | - | 0.5146 | 51.46% |
| Androgen receptor binding | - | 0.5950 | 59.50% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | - | 0.5776 | 57.76% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | - | 0.6102 | 61.02% |
| Honey bee toxicity | - | 0.8970 | 89.70% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | - | 0.4157 | 41.57% |
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 |
|---|---|---|---|---|
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 96.18% | 97.36% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.25% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.75% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.57% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.00% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.66% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.81% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.47% | 98.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.57% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.18% | 99.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.59% | 97.25% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 85178622 |
| LOTUS | LTS0220531 |
| wikiData | Q104200888 |