2-O-(4-Hydroxybenzoyl)-6-O-(galloyl)-beta-D-glucopyranose
| Internal ID | 5baa892a-43d7-48e7-a150-59ef3ee0d26c |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives > Gallic acid and derivatives > Galloyl esters |
| IUPAC Name | [(2R,3S,4S,5R,6R)-3,4,6-trihydroxy-5-(4-hydroxybenzoyl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate |
| SMILES (Canonical) | C1=CC(=CC=C1C(=O)OC2C(C(C(OC2O)COC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)O |
| SMILES (Isomeric) | C1=CC(=CC=C1C(=O)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O)COC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)O |
| InChI | InChI=1S/C20H20O12/c21-10-3-1-8(2-4-10)19(28)32-17-16(26)15(25)13(31-20(17)29)7-30-18(27)9-5-11(22)14(24)12(23)6-9/h1-6,13,15-17,20-26,29H,7H2/t13-,15-,16+,17-,20-/m1/s1 |
| InChI Key | OQZUBZJEVMCTGO-UJRRQQMQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H20O12 |
| Molecular Weight | 452.40 g/mol |
| Exact Mass | 452.09547607 g/mol |
| Topological Polar Surface Area (TPSA) | 203.00 Ų |
| XlogP | -0.10 |
| Atomic LogP (AlogP) | -0.67 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7977 | 79.77% |
| Caco-2 | - | 0.8820 | 88.20% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.6685 | 66.85% |
| OATP2B1 inhibitior | - | 0.5695 | 56.95% |
| OATP1B1 inhibitior | - | 0.4585 | 45.85% |
| OATP1B3 inhibitior | - | 0.2136 | 21.36% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | - | 0.8758 | 87.58% |
| P-glycoprotein inhibitior | - | 0.5882 | 58.82% |
| P-glycoprotein substrate | - | 0.8755 | 87.55% |
| CYP3A4 substrate | + | 0.5515 | 55.15% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8477 | 84.77% |
| CYP3A4 inhibition | - | 0.8723 | 87.23% |
| CYP2C9 inhibition | - | 0.7955 | 79.55% |
| CYP2C19 inhibition | - | 0.9121 | 91.21% |
| CYP2D6 inhibition | - | 0.9425 | 94.25% |
| CYP1A2 inhibition | - | 0.9315 | 93.15% |
| CYP2C8 inhibition | + | 0.7441 | 74.41% |
| CYP inhibitory promiscuity | - | 0.8531 | 85.31% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.7284 | 72.84% |
| Eye corrosion | - | 0.9931 | 99.31% |
| Eye irritation | - | 0.7688 | 76.88% |
| Skin irritation | - | 0.8454 | 84.54% |
| Skin corrosion | - | 0.9617 | 96.17% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5665 | 56.65% |
| Micronuclear | + | 0.6466 | 64.66% |
| Hepatotoxicity | - | 0.8144 | 81.44% |
| skin sensitisation | - | 0.8722 | 87.22% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.9315 | 93.15% |
| Acute Oral Toxicity (c) | III | 0.7395 | 73.95% |
| Estrogen receptor binding | + | 0.5896 | 58.96% |
| Androgen receptor binding | + | 0.7334 | 73.34% |
| Thyroid receptor binding | - | 0.5377 | 53.77% |
| Glucocorticoid receptor binding | + | 0.5483 | 54.83% |
| Aromatase binding | - | 0.6409 | 64.09% |
| PPAR gamma | - | 0.5979 | 59.79% |
| Honey bee toxicity | - | 0.8953 | 89.53% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9129 | 91.29% |
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 | 98.69% | 91.11% |
| CHEMBL3194 | P02766 | Transthyretin | 96.33% | 90.71% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 96.29% | 95.64% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.65% | 91.49% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.04% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.18% | 86.33% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 91.59% | 83.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.36% | 96.09% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 90.68% | 95.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.74% | 90.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.29% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.58% | 89.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.25% | 97.21% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.10% | 95.93% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.74% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.62% | 98.95% |
| CHEMBL3891 | P07384 | Calpain 1 | 83.91% | 93.04% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.11% | 92.50% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.04% | 96.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.01% | 97.09% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 82.82% | 85.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.65% | 95.89% |
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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| PubChem | 102086065 |
| NPASS | NPC83670 |
| LOTUS | LTS0109687 |
| wikiData | Q105197343 |