[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl (2S)-3-hydroxy-2-methylpropanoate
| Internal ID | ec510a96-62bf-48ea-8150-bb635e2578b7 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | [(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl (2S)-3-hydroxy-2-methylpropanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H22O9/c1-8(6-17)15(22)23-7-11-12(19)13(20)14(21)16(25-11)24-10-4-2-9(18)3-5-10/h2-5,8,11-14,16-21H,6-7H2,1H3/t8-,11+,12-,13-,14+,16+/m0/s1 |
| InChI Key | DZJJSTJVZPRMCL-ZJFZZVSUSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H22O9 |
| Molecular Weight | 358.34 g/mol |
| Exact Mass | 358.12638228 g/mol |
| Topological Polar Surface Area (TPSA) | 146.00 Ų |
| XlogP | -0.90 |
| Atomic LogP (AlogP) | -1.25 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of [(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl (2S)-3-hydroxy-2-methylpropanoate](https://plantaedb.com/storage/docs/compounds/2023/11/25225f80-846b-11ee-9f82-e53f199eeee3.jpg "2D Structure of [(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl (2S)-3-hydroxy-2-methylpropanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7594 | 75.94% |
| Caco-2 | - | 0.7392 | 73.92% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.7867 | 78.67% |
| OATP2B1 inhibitior | - | 0.8612 | 86.12% |
| OATP1B1 inhibitior | + | 0.9137 | 91.37% |
| OATP1B3 inhibitior | + | 0.9345 | 93.45% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.7540 | 75.40% |
| P-glycoprotein inhibitior | - | 0.7495 | 74.95% |
| P-glycoprotein substrate | - | 0.9405 | 94.05% |
| CYP3A4 substrate | + | 0.5342 | 53.42% |
| CYP2C9 substrate | - | 0.8080 | 80.80% |
| CYP2D6 substrate | - | 0.8805 | 88.05% |
| CYP3A4 inhibition | - | 0.8695 | 86.95% |
| CYP2C9 inhibition | - | 0.8685 | 86.85% |
| CYP2C19 inhibition | - | 0.8856 | 88.56% |
| CYP2D6 inhibition | - | 0.9314 | 93.14% |
| CYP1A2 inhibition | - | 0.8496 | 84.96% |
| CYP2C8 inhibition | - | 0.7304 | 73.04% |
| CYP inhibitory promiscuity | - | 0.7881 | 78.81% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6747 | 67.47% |
| Eye corrosion | - | 0.9936 | 99.36% |
| Eye irritation | - | 0.9325 | 93.25% |
| Skin irritation | - | 0.8510 | 85.10% |
| Skin corrosion | - | 0.9709 | 97.09% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6063 | 60.63% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | - | 0.8250 | 82.50% |
| skin sensitisation | - | 0.8768 | 87.68% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | - | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.7883 | 78.83% |
| Acute Oral Toxicity (c) | III | 0.6820 | 68.20% |
| Estrogen receptor binding | + | 0.6715 | 67.15% |
| Androgen receptor binding | + | 0.5291 | 52.91% |
| Thyroid receptor binding | - | 0.5224 | 52.24% |
| Glucocorticoid receptor binding | - | 0.5452 | 54.52% |
| Aromatase binding | - | 0.5749 | 57.49% |
| PPAR gamma | + | 0.6218 | 62.18% |
| Honey bee toxicity | - | 0.8944 | 89.44% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.7850 | 78.50% |
| Fish aquatic toxicity | + | 0.8301 | 83.01% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.11% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.69% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.71% | 98.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.61% | 95.93% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.59% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.19% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.17% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.12% | 95.89% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.55% | 99.15% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.46% | 90.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.18% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.00% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.94% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.71% | 94.45% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 81.92% | 83.82% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.18% | 89.00% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 80.15% | 93.10% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 162975253 |
| LOTUS | LTS0246260 |
| wikiData | Q104991834 |