1,2,3,6-Tetragalloyl-beta-D-glucopyranose
| Internal ID | 77148916-d535-4a1a-a091-1a754ec4d4d1 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins |
| IUPAC Name | [3-hydroxy-4,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate |
| SMILES (Canonical) | C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O |
| SMILES (Isomeric) | C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O |
| InChI | InChI=1S/C34H28O22/c35-14-1-10(2-15(36)23(14)43)30(48)52-9-22-27(47)28(54-31(49)11-3-16(37)24(44)17(38)4-11)29(55-32(50)12-5-18(39)25(45)19(40)6-12)34(53-22)56-33(51)13-7-20(41)26(46)21(42)8-13/h1-8,22,27-29,34-47H,9H2 |
| InChI Key | RATQVALKDAUZBW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H28O22 |
| Molecular Weight | 788.60 g/mol |
| Exact Mass | 788.10722252 g/mol |
| Topological Polar Surface Area (TPSA) | 377.00 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 0.70 |
| H-Bond Acceptor | 22 |
| H-Bond Donor | 13 |
| Rotatable Bonds | 9 |
| 1,2,3,6-Tetra-O-galloyl-B-D-glucose |
| 1,2,3,6-Tetragalloyl-beta-D-glucopyranose |
| 1,2,3,6-tetra-O-gallose-beta-D-glucopyranose |
| SCHEMBL22504468 |
| 1236-TETRAKIS-O-GALLOYL-BETA-D-GLUCOS |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6029 | 60.29% |
| Caco-2 | - | 0.8751 | 87.51% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6859 | 68.59% |
| OATP2B1 inhibitior | - | 0.7067 | 70.67% |
| OATP1B1 inhibitior | - | 0.5602 | 56.02% |
| OATP1B3 inhibitior | - | 0.4608 | 46.08% |
| MATE1 inhibitior | - | 0.5000 | 50.00% |
| OCT2 inhibitior | + | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.6621 | 66.21% |
| P-glycoprotein inhibitior | + | 0.7404 | 74.04% |
| P-glycoprotein substrate | - | 0.9399 | 93.99% |
| CYP3A4 substrate | + | 0.5200 | 52.00% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8372 | 83.72% |
| CYP3A4 inhibition | - | 0.8919 | 89.19% |
| CYP2C9 inhibition | - | 0.8621 | 86.21% |
| CYP2C19 inhibition | - | 0.9098 | 90.98% |
| CYP2D6 inhibition | - | 0.9612 | 96.12% |
| CYP1A2 inhibition | - | 0.9265 | 92.65% |
| CYP2C8 inhibition | - | 0.5699 | 56.99% |
| CYP inhibitory promiscuity | - | 0.8660 | 86.60% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.7448 | 74.48% |
| Eye corrosion | - | 0.9920 | 99.20% |
| Eye irritation | - | 0.8690 | 86.90% |
| Skin irritation | - | 0.8346 | 83.46% |
| Skin corrosion | - | 0.9620 | 96.20% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7418 | 74.18% |
| Micronuclear | + | 0.6866 | 68.66% |
| Hepatotoxicity | - | 0.8750 | 87.50% |
| skin sensitisation | - | 0.8296 | 82.96% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.9398 | 93.98% |
| Acute Oral Toxicity (c) | III | 0.7660 | 76.60% |
| Estrogen receptor binding | + | 0.7526 | 75.26% |
| Androgen receptor binding | + | 0.6918 | 69.18% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.5884 | 58.84% |
| Aromatase binding | - | 0.5744 | 57.44% |
| PPAR gamma | + | 0.6613 | 66.13% |
| Honey bee toxicity | - | 0.8934 | 89.34% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6550 | 65.50% |
| Fish aquatic toxicity | + | 0.9091 | 90.91% |
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 | 98.87% | 91.11% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 95.90% | 83.00% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 92.97% | 95.64% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.45% | 96.09% |
| CHEMBL3194 | P02766 | Transthyretin | 90.98% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.50% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.14% | 94.73% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.65% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.89% | 89.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.70% | 92.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.30% | 86.33% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.08% | 89.34% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.76% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.13% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.56% | 90.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 81.10% | 95.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 5153644 |
| LOTUS | LTS0023424 |
| wikiData | Q105232865 |