(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-(2,4,6-trimethoxyphenoxy)tetrahydro-2H-pyran-3,4,5-triol
| Internal ID | 1b1fe810-01bd-40c9-8901-1f6634d008a9 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2,4,6-trimethoxyphenoxy)oxane-3,4,5-triol |
| SMILES (Canonical) | COC1=CC(=C(C(=C1)OC)OC2C(C(C(C(O2)CO)O)O)O)OC |
| SMILES (Isomeric) | COC1=CC(=C(C(=C1)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC |
| InChI | InChI=1S/C15H22O9/c1-20-7-4-8(21-2)14(9(5-7)22-3)24-15-13(19)12(18)11(17)10(6-16)23-15/h4-5,10-13,15-19H,6H2,1-3H3/t10-,11-,12+,13-,15+/m1/s1 |
| InChI Key | YBNSHGZGFVJIGM-VVSAWPALSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H22O9 |
| Molecular Weight | 346.33 g/mol |
| Exact Mass | 346.12638228 g/mol |
| Topological Polar Surface Area (TPSA) | 127.00 Ų |
| XlogP | -1.10 |
| Atomic LogP (AlogP) | -1.11 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| (2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-(2,4,6-trimethoxyphenoxy)tetrahydro-2H-pyran-3,4,5-triol |
| 2,4,6-Trimethoxyphenol 1-O-beta-D-glucopyranoside |
| (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2,4,6-trimethoxyphenoxy)oxane-3,4,5-triol |
| beta-D-Glucopyranoside, 2,4,6-trimethoxyphenyl |
| YBNSHGZGFVJIGM-VVSAWPALSA-N |
| 1-O-(2,4,6-Trimethoxyphenyl)-beta-D-glucopyranose |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7906 | 79.06% |
| Caco-2 | - | 0.7831 | 78.31% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6152 | 61.52% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9195 | 91.95% |
| OATP1B3 inhibitior | + | 0.9471 | 94.71% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.5763 | 57.63% |
| P-glycoprotein inhibitior | - | 0.8792 | 87.92% |
| P-glycoprotein substrate | - | 0.9514 | 95.14% |
| CYP3A4 substrate | - | 0.5520 | 55.20% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7928 | 79.28% |
| CYP3A4 inhibition | - | 0.8677 | 86.77% |
| CYP2C9 inhibition | - | 0.8715 | 87.15% |
| CYP2C19 inhibition | - | 0.8578 | 85.78% |
| CYP2D6 inhibition | - | 0.8960 | 89.60% |
| CYP1A2 inhibition | - | 0.8606 | 86.06% |
| CYP2C8 inhibition | - | 0.7452 | 74.52% |
| CYP inhibitory promiscuity | - | 0.7069 | 70.69% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.7083 | 70.83% |
| Eye corrosion | - | 0.9883 | 98.83% |
| Eye irritation | - | 0.9401 | 94.01% |
| Skin irritation | - | 0.8570 | 85.70% |
| Skin corrosion | - | 0.9631 | 96.31% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4557 | 45.57% |
| Micronuclear | - | 0.5741 | 57.41% |
| Hepatotoxicity | - | 0.7875 | 78.75% |
| skin sensitisation | - | 0.8813 | 88.13% |
| Respiratory toxicity | - | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | - | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.7209 | 72.09% |
| Acute Oral Toxicity (c) | III | 0.7680 | 76.80% |
| Estrogen receptor binding | - | 0.7255 | 72.55% |
| Androgen receptor binding | - | 0.6847 | 68.47% |
| Thyroid receptor binding | + | 0.6635 | 66.35% |
| Glucocorticoid receptor binding | - | 0.4683 | 46.83% |
| Aromatase binding | - | 0.6207 | 62.07% |
| PPAR gamma | + | 0.6315 | 63.15% |
| Honey bee toxicity | - | 0.8973 | 89.73% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6849 | 68.49% |
| Fish aquatic toxicity | - | 0.5488 | 54.88% |
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 | 97.40% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.19% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.60% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.07% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.38% | 94.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.12% | 96.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.21% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.49% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.85% | 94.73% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.49% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.31% | 95.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.77% | 92.62% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.54% | 86.92% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 23259943 |
| NPASS | NPC50648 |
| LOTUS | LTS0011698 |
| wikiData | Q105345933 |