Methyl 4-[(6-O-I+/--D-glucopyranosyl-I(2)-D-glucopyranosyl)oxy]-3-hydroxybenzenepropanoate
| Internal ID | eb0509be-a290-4a21-a8de-3a78cb6a7bbf |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | methyl 3-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]propanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H32O14/c1-32-14(25)5-3-9-2-4-11(10(24)6-9)34-22-20(31)18(29)16(27)13(36-22)8-33-21-19(30)17(28)15(26)12(7-23)35-21/h2,4,6,12-13,15-24,26-31H,3,5,7-8H2,1H3/t12-,13-,15-,16-,17+,18+,19-,20-,21+,22-/m1/s1 |
| InChI Key | YLQXQJFWCRRNGA-MSGOSAFOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H32O14 |
| Molecular Weight | 520.50 g/mol |
| Exact Mass | 520.17920569 g/mol |
| Topological Polar Surface Area (TPSA) | 225.00 Ų |
| XlogP | -2.70 |
| Atomic LogP (AlogP) | -3.50 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 9 |
| Methyl 4-[(6-O-alpha-D-glucopyranosyl-beta-D-glucopyranosyl)oxy]-3-hydroxybenzenepropanoate |
| 134860-04-1 |
![2D Structure of Methyl 4-[(6-O-I+/--D-glucopyranosyl-I(2)-D-glucopyranosyl)oxy]-3-hydroxybenzenepropanoate](https://plantaedb.com/storage/docs/compounds/2023/11/methyl-4-6-o-alpha-d-glucopyranosyl-beta-d-glucopyranosyloxy-3-hydroxybenzenepropanoate.jpg "2D Structure of Methyl 4-[(6-O-I+/--D-glucopyranosyl-I(2)-D-glucopyranosyl)oxy]-3-hydroxybenzenepropanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7506 | 75.06% |
| Caco-2 | - | 0.8854 | 88.54% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.7560 | 75.60% |
| OATP2B1 inhibitior | - | 0.8606 | 86.06% |
| OATP1B1 inhibitior | + | 0.8865 | 88.65% |
| OATP1B3 inhibitior | + | 0.9455 | 94.55% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.7437 | 74.37% |
| P-glycoprotein inhibitior | - | 0.7268 | 72.68% |
| P-glycoprotein substrate | - | 0.6872 | 68.72% |
| CYP3A4 substrate | + | 0.5813 | 58.13% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8569 | 85.69% |
| CYP3A4 inhibition | - | 0.9425 | 94.25% |
| CYP2C9 inhibition | - | 0.7694 | 76.94% |
| CYP2C19 inhibition | - | 0.8667 | 86.67% |
| CYP2D6 inhibition | - | 0.9305 | 93.05% |
| CYP1A2 inhibition | - | 0.8732 | 87.32% |
| CYP2C8 inhibition | + | 0.5657 | 56.57% |
| CYP inhibitory promiscuity | - | 0.8337 | 83.37% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.7003 | 70.03% |
| Eye corrosion | - | 0.9905 | 99.05% |
| Eye irritation | - | 0.9463 | 94.63% |
| Skin irritation | - | 0.7891 | 78.91% |
| Skin corrosion | - | 0.9542 | 95.42% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4732 | 47.32% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.8500 | 85.00% |
| skin sensitisation | - | 0.8687 | 86.87% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.5111 | 51.11% |
| Mitochondrial toxicity | - | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.7241 | 72.41% |
| Acute Oral Toxicity (c) | III | 0.7519 | 75.19% |
| Estrogen receptor binding | + | 0.7101 | 71.01% |
| Androgen receptor binding | - | 0.7040 | 70.40% |
| Thyroid receptor binding | - | 0.5165 | 51.65% |
| Glucocorticoid receptor binding | - | 0.5116 | 51.16% |
| Aromatase binding | + | 0.6883 | 68.83% |
| PPAR gamma | + | 0.5686 | 56.86% |
| Honey bee toxicity | - | 0.8114 | 81.14% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6749 | 67.49% |
| Fish aquatic toxicity | - | 0.5450 | 54.50% |
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 | 98.27% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.87% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.82% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.75% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.86% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.80% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.21% | 94.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.89% | 96.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.85% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.89% | 96.00% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 87.60% | 94.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 87.25% | 86.92% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 85.75% | 94.45% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.97% | 96.90% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.98% | 95.89% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.52% | 95.83% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.14% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162977244 |
| LOTUS | LTS0031976 |
| wikiData | Q105350255 |