1-Hydroxy-1-[tetrahydro-4-hydroxy-2-(hydroxymethyl)-5-oxofuran-2-yl]propan-2-yl 2,4-dihydroxy-6-methylbenzoate
| Internal ID | f365e472-d289-4c64-9d31-58acfd332cc1 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > p-Hydroxybenzoic acid esters > p-Hydroxybenzoic acid alkyl esters |
| IUPAC Name | [1-hydroxy-1-[4-hydroxy-2-(hydroxymethyl)-5-oxooxolan-2-yl]propan-2-yl] 2,4-dihydroxy-6-methylbenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H20O9/c1-7-3-9(18)4-10(19)12(7)15(23)24-8(2)13(21)16(6-17)5-11(20)14(22)25-16/h3-4,8,11,13,17-21H,5-6H2,1-2H3 |
| InChI Key | UPELWWMOWRABTA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H20O9 |
| Molecular Weight | 356.32 g/mol |
| Exact Mass | 356.11073221 g/mol |
| Topological Polar Surface Area (TPSA) | 154.00 Ų |
| XlogP | 0.40 |
| Atomic LogP (AlogP) | -0.65 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 1-Hydroxy-1-[tetrahydro-4-hydroxy-2-(hydroxymethyl)-5-oxofuran-2-yl]propan-2-yl 2,4-dihydroxy-6-methylbenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/90a67cf0-85fc-11ee-adf4-a946c87df30f.jpg "2D Structure of 1-Hydroxy-1-[tetrahydro-4-hydroxy-2-(hydroxymethyl)-5-oxofuran-2-yl]propan-2-yl 2,4-dihydroxy-6-methylbenzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7284 | 72.84% |
| Caco-2 | - | 0.7892 | 78.92% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6957 | 69.57% |
| OATP2B1 inhibitior | - | 0.8600 | 86.00% |
| OATP1B1 inhibitior | + | 0.8896 | 88.96% |
| OATP1B3 inhibitior | + | 0.9340 | 93.40% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.7768 | 77.68% |
| P-glycoprotein inhibitior | - | 0.9085 | 90.85% |
| P-glycoprotein substrate | - | 0.6351 | 63.51% |
| CYP3A4 substrate | + | 0.6224 | 62.24% |
| CYP2C9 substrate | - | 0.6156 | 61.56% |
| CYP2D6 substrate | - | 0.8685 | 86.85% |
| CYP3A4 inhibition | - | 0.7715 | 77.15% |
| CYP2C9 inhibition | - | 0.7991 | 79.91% |
| CYP2C19 inhibition | - | 0.8933 | 89.33% |
| CYP2D6 inhibition | - | 0.9606 | 96.06% |
| CYP1A2 inhibition | - | 0.7760 | 77.60% |
| CYP2C8 inhibition | - | 0.6398 | 63.98% |
| CYP inhibitory promiscuity | - | 0.7472 | 74.72% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6568 | 65.68% |
| Eye corrosion | - | 0.9899 | 98.99% |
| Eye irritation | - | 0.9504 | 95.04% |
| Skin irritation | - | 0.7867 | 78.67% |
| Skin corrosion | - | 0.9383 | 93.83% |
| Ames mutagenesis | - | 0.6654 | 66.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4317 | 43.17% |
| Micronuclear | - | 0.5768 | 57.68% |
| Hepatotoxicity | + | 0.5657 | 56.57% |
| skin sensitisation | - | 0.7772 | 77.72% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.5722 | 57.22% |
| Acute Oral Toxicity (c) | III | 0.6626 | 66.26% |
| Estrogen receptor binding | + | 0.8073 | 80.73% |
| Androgen receptor binding | + | 0.7017 | 70.17% |
| Thyroid receptor binding | - | 0.5356 | 53.56% |
| Glucocorticoid receptor binding | + | 0.7197 | 71.97% |
| Aromatase binding | + | 0.5871 | 58.71% |
| PPAR gamma | - | 0.6292 | 62.92% |
| Honey bee toxicity | - | 0.8117 | 81.17% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.7275 | 72.75% |
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 | 98.63% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.79% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.66% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.40% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.19% | 89.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.04% | 91.07% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.80% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.82% | 99.15% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.31% | 94.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.89% | 97.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.46% | 97.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.97% | 94.73% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.61% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.16% | 99.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.84% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.55% | 90.00% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 80.60% | 92.95% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.19% | 96.38% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 80.03% | 93.18% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139584868 |
| LOTUS | LTS0226318 |
| wikiData | Q77377182 |