6-O-(3,4,5-Trihydroxybenzoyl)-alpha-D-glucopyranose
| Internal ID | 84b0335f-80f5-4c2a-abf1-06ddf670d4f1 |
| 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,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate |
| SMILES (Canonical) | C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C(C(C(C(O2)O)O)O)O |
| SMILES (Isomeric) | C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O)O)O)O |
| InChI | InChI=1S/C13H16O10/c14-5-1-4(2-6(15)8(5)16)12(20)22-3-7-9(17)10(18)11(19)13(21)23-7/h1-2,7,9-11,13-19,21H,3H2/t7-,9-,10+,11-,13+/m1/s1 |
| InChI Key | VGVDLJNNDOFWKT-HQHREHCSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H16O10 |
| Molecular Weight | 332.26 g/mol |
| Exact Mass | 332.07434670 g/mol |
| Topological Polar Surface Area (TPSA) | 177.00 Ų |
| XlogP | -2.00 |
| Atomic LogP (AlogP) | -2.24 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6893 | 68.93% |
| Caco-2 | - | 0.8693 | 86.93% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7099 | 70.99% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | - | 0.4327 | 43.27% |
| OATP1B3 inhibitior | + | 0.8325 | 83.25% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.9191 | 91.91% |
| P-glycoprotein inhibitior | - | 0.9216 | 92.16% |
| P-glycoprotein substrate | - | 0.9720 | 97.20% |
| CYP3A4 substrate | - | 0.5555 | 55.55% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8477 | 84.77% |
| CYP3A4 inhibition | - | 0.8544 | 85.44% |
| CYP2C9 inhibition | - | 0.8274 | 82.74% |
| CYP2C19 inhibition | - | 0.9069 | 90.69% |
| CYP2D6 inhibition | - | 0.9269 | 92.69% |
| CYP1A2 inhibition | - | 0.9073 | 90.73% |
| CYP2C8 inhibition | - | 0.6619 | 66.19% |
| CYP inhibitory promiscuity | - | 0.7118 | 71.18% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.7107 | 71.07% |
| Eye corrosion | - | 0.9902 | 99.02% |
| Eye irritation | - | 0.7596 | 75.96% |
| Skin irritation | - | 0.7777 | 77.77% |
| Skin corrosion | - | 0.9652 | 96.52% |
| Ames mutagenesis | - | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7220 | 72.20% |
| Micronuclear | + | 0.5825 | 58.25% |
| Hepatotoxicity | - | 0.8375 | 83.75% |
| skin sensitisation | - | 0.7832 | 78.32% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.9344 | 93.44% |
| Acute Oral Toxicity (c) | III | 0.7517 | 75.17% |
| Estrogen receptor binding | + | 0.5560 | 55.60% |
| Androgen receptor binding | + | 0.5695 | 56.95% |
| Thyroid receptor binding | - | 0.5641 | 56.41% |
| Glucocorticoid receptor binding | + | 0.5431 | 54.31% |
| Aromatase binding | - | 0.6107 | 61.07% |
| PPAR gamma | - | 0.6206 | 62.06% |
| Honey bee toxicity | - | 0.9049 | 90.49% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.7618 | 76.18% |
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 | 98.73% | 91.11% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 92.43% | 95.64% |
| CHEMBL3194 | P02766 | Transthyretin | 90.38% | 90.71% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.23% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.13% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.82% | 99.17% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 86.48% | 83.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.53% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.29% | 94.00% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 83.87% | 80.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.41% | 89.00% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 81.16% | 83.57% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.10% | 95.93% |
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 | 11968480 |
| NPASS | NPC153031 |
| LOTUS | LTS0045100 |
| wikiData | Q105286110 |