Methyl 4-(beta-D-glucopyranosyloxy)-3-methoxybenzenepropanoate
| Internal ID | a578e0a5-8c82-4d3a-9e51-f253d76a7d88 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | methyl 3-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoate |
| SMILES (Canonical) | COC1=C(C=CC(=C1)CCC(=O)OC)OC2C(C(C(C(O2)CO)O)O)O |
| SMILES (Isomeric) | COC1=C(C=CC(=C1)CCC(=O)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O |
| InChI | InChI=1S/C17H24O9/c1-23-11-7-9(4-6-13(19)24-2)3-5-10(11)25-17-16(22)15(21)14(20)12(8-18)26-17/h3,5,7,12,14-18,20-22H,4,6,8H2,1-2H3/t12-,14-,15+,16-,17-/m1/s1 |
| InChI Key | GPJDWVYEUMEYKE-USACIQFYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H24O9 |
| Molecular Weight | 372.40 g/mol |
| Exact Mass | 372.14203234 g/mol |
| Topological Polar Surface Area (TPSA) | 135.00 Ų |
| XlogP | -1.00 |
| Atomic LogP (AlogP) | -1.02 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 7 |
| Methyl 4-(beta-D-glucopyranosyloxy)-3-methoxybenzenepropanoate |
| 134860-03-0 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6205 | 62.05% |
| Caco-2 | - | 0.7320 | 73.20% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.7782 | 77.82% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8622 | 86.22% |
| OATP1B3 inhibitior | + | 0.9308 | 93.08% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.7847 | 78.47% |
| P-glycoprotein inhibitior | - | 0.8557 | 85.57% |
| P-glycoprotein substrate | - | 0.7348 | 73.48% |
| CYP3A4 substrate | + | 0.5783 | 57.83% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8448 | 84.48% |
| CYP3A4 inhibition | - | 0.8282 | 82.82% |
| CYP2C9 inhibition | - | 0.7052 | 70.52% |
| CYP2C19 inhibition | - | 0.8521 | 85.21% |
| CYP2D6 inhibition | - | 0.9138 | 91.38% |
| CYP1A2 inhibition | - | 0.7743 | 77.43% |
| CYP2C8 inhibition | + | 0.6912 | 69.12% |
| CYP inhibitory promiscuity | - | 0.7842 | 78.42% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.7936 | 79.36% |
| Eye corrosion | - | 0.9896 | 98.96% |
| Eye irritation | - | 0.9803 | 98.03% |
| Skin irritation | - | 0.7831 | 78.31% |
| Skin corrosion | - | 0.9514 | 95.14% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4863 | 48.63% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.7625 | 76.25% |
| skin sensitisation | - | 0.8524 | 85.24% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.5333 | 53.33% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.8428 | 84.28% |
| Acute Oral Toxicity (c) | III | 0.7750 | 77.50% |
| Estrogen receptor binding | - | 0.6029 | 60.29% |
| Androgen receptor binding | - | 0.7152 | 71.52% |
| Thyroid receptor binding | - | 0.6201 | 62.01% |
| Glucocorticoid receptor binding | - | 0.5155 | 51.55% |
| Aromatase binding | - | 0.6902 | 69.02% |
| PPAR gamma | - | 0.5615 | 56.15% |
| Honey bee toxicity | - | 0.8440 | 84.40% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6349 | 63.49% |
| Fish aquatic toxicity | - | 0.3835 | 38.35% |
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 | 98.52% | 96.09% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 96.65% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.81% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.81% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.85% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.62% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.61% | 86.33% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 87.67% | 94.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.35% | 96.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 86.88% | 86.92% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.79% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.58% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.18% | 94.45% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.61% | 92.62% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 83.57% | 90.20% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.00% | 98.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.60% | 95.89% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.92% | 95.50% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.21% | 96.90% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.06% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 101601469 |
| LOTUS | LTS0261422 |
| wikiData | Q105014886 |