2,3-Bis(beta-D-glucopyranosyloxy)benzoic acid benzyl ester
| Internal ID | 891d9f7a-0154-4a0c-8fae-da1d6bbe0e20 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | benzyl 2,3-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]benzoate |
| SMILES (Canonical) | C1=CC=C(C=C1)COC(=O)C2=C(C(=CC=C2)OC3C(C(C(C(O3)CO)O)O)O)OC4C(C(C(C(O4)CO)O)O)O |
| SMILES (Isomeric) | C1=CC=C(C=C1)COC(=O)C2=C(C(=CC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O |
| InChI | InChI=1S/C26H32O14/c27-9-15-17(29)19(31)21(33)25(38-15)37-14-8-4-7-13(24(35)36-11-12-5-2-1-3-6-12)23(14)40-26-22(34)20(32)18(30)16(10-28)39-26/h1-8,15-22,25-34H,9-11H2/t15-,16-,17-,18-,19+,20+,21-,22-,25-,26+/m1/s1 |
| InChI Key | JMUYRUAMVIKJES-GXMBHZMLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H32O14 |
| Molecular Weight | 568.50 g/mol |
| Exact Mass | 568.17920569 g/mol |
| Topological Polar Surface Area (TPSA) | 225.00 Ų |
| XlogP | -1.10 |
| Atomic LogP (AlogP) | -2.60 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.8386 | 83.86% |
| Caco-2 | - | 0.9088 | 90.88% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.6354 | 63.54% |
| OATP2B1 inhibitior | - | 0.8407 | 84.07% |
| OATP1B1 inhibitior | + | 0.9279 | 92.79% |
| OATP1B3 inhibitior | + | 0.9341 | 93.41% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.6785 | 67.85% |
| P-glycoprotein inhibitior | - | 0.5404 | 54.04% |
| P-glycoprotein substrate | - | 0.9277 | 92.77% |
| CYP3A4 substrate | + | 0.5495 | 54.95% |
| CYP2C9 substrate | - | 0.8033 | 80.33% |
| CYP2D6 substrate | - | 0.8588 | 85.88% |
| CYP3A4 inhibition | - | 0.9196 | 91.96% |
| CYP2C9 inhibition | - | 0.9083 | 90.83% |
| CYP2C19 inhibition | - | 0.9302 | 93.02% |
| CYP2D6 inhibition | - | 0.9356 | 93.56% |
| CYP1A2 inhibition | - | 0.9504 | 95.04% |
| CYP2C8 inhibition | + | 0.5411 | 54.11% |
| CYP inhibitory promiscuity | - | 0.7973 | 79.73% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6973 | 69.73% |
| Eye corrosion | - | 0.9940 | 99.40% |
| Eye irritation | - | 0.9240 | 92.40% |
| Skin irritation | - | 0.8527 | 85.27% |
| Skin corrosion | - | 0.9727 | 97.27% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7485 | 74.85% |
| Micronuclear | + | 0.5033 | 50.33% |
| Hepatotoxicity | - | 0.6944 | 69.44% |
| skin sensitisation | - | 0.8639 | 86.39% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | - | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.5696 | 56.96% |
| Acute Oral Toxicity (c) | III | 0.5617 | 56.17% |
| Estrogen receptor binding | + | 0.7539 | 75.39% |
| Androgen receptor binding | + | 0.5863 | 58.63% |
| Thyroid receptor binding | - | 0.5221 | 52.21% |
| Glucocorticoid receptor binding | - | 0.5834 | 58.34% |
| Aromatase binding | + | 0.5597 | 55.97% |
| PPAR gamma | + | 0.6555 | 65.55% |
| Honey bee toxicity | - | 0.7705 | 77.05% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.6455 | 64.55% |
| Fish aquatic toxicity | + | 0.7180 | 71.80% |
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 | 96.51% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.07% | 99.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 92.22% | 95.50% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 92.15% | 94.45% |
| CHEMBL3891 | P07384 | Calpain 1 | 91.92% | 93.04% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.67% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.11% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.16% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.57% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.91% | 94.73% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.43% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.60% | 94.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.52% | 91.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 101857078 |
| NPASS | NPC292705 |
| LOTUS | LTS0245415 |
| wikiData | Q105131680 |