2,3-Bis-O-(3,4,5-trihydroxybenzoyl)hexopyranose
| Internal ID | 8083c821-1849-4e3c-986b-e55abac0a53c |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives > Gallic acid and derivatives > Galloyl esters |
| IUPAC Name | [2,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxybenzoyl)oxyoxan-4-yl] 3,4,5-trihydroxybenzoate |
| SMILES (Canonical) | C1=C(C=C(C(=C1O)O)O)C(=O)OC2C(C(OC(C2OC(=O)C3=CC(=C(C(=C3)O)O)O)O)CO)O |
| SMILES (Isomeric) | C1=C(C=C(C(=C1O)O)O)C(=O)OC2C(C(OC(C2OC(=O)C3=CC(=C(C(=C3)O)O)O)O)CO)O |
| InChI | InChI=1S/C20H20O14/c21-5-12-15(28)16(33-18(29)6-1-8(22)13(26)9(23)2-6)17(20(31)32-12)34-19(30)7-3-10(24)14(27)11(25)4-7/h1-4,12,15-17,20-28,31H,5H2 |
| InChI Key | LRRLFFLVWQTQGZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H20O14 |
| Molecular Weight | 484.40 g/mol |
| Exact Mass | 484.08530531 g/mol |
| Topological Polar Surface Area (TPSA) | 244.00 Ų |
| XlogP | -0.30 |
| Atomic LogP (AlogP) | -1.26 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 5 |
| 2,3-Bis-O-(3,4,5-trihydroxybenzoyl)hexopyranose |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.8127 | 81.27% |
| Caco-2 | - | 0.8853 | 88.53% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6060 | 60.60% |
| OATP2B1 inhibitior | - | 0.5599 | 55.99% |
| OATP1B1 inhibitior | - | 0.4516 | 45.16% |
| OATP1B3 inhibitior | + | 0.8878 | 88.78% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.7580 | 75.80% |
| P-glycoprotein inhibitior | - | 0.5694 | 56.94% |
| P-glycoprotein substrate | - | 0.9435 | 94.35% |
| CYP3A4 substrate | - | 0.5232 | 52.32% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8473 | 84.73% |
| CYP3A4 inhibition | - | 0.8728 | 87.28% |
| CYP2C9 inhibition | - | 0.8483 | 84.83% |
| CYP2C19 inhibition | - | 0.9324 | 93.24% |
| CYP2D6 inhibition | - | 0.9507 | 95.07% |
| CYP1A2 inhibition | - | 0.9505 | 95.05% |
| CYP2C8 inhibition | - | 0.6979 | 69.79% |
| CYP inhibitory promiscuity | - | 0.8675 | 86.75% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.7565 | 75.65% |
| Eye corrosion | - | 0.9938 | 99.38% |
| Eye irritation | - | 0.8154 | 81.54% |
| Skin irritation | - | 0.8546 | 85.46% |
| Skin corrosion | - | 0.9666 | 96.66% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7494 | 74.94% |
| Micronuclear | + | 0.5633 | 56.33% |
| Hepatotoxicity | - | 0.6625 | 66.25% |
| skin sensitisation | - | 0.8718 | 87.18% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.8328 | 83.28% |
| Acute Oral Toxicity (c) | III | 0.6641 | 66.41% |
| Estrogen receptor binding | + | 0.6821 | 68.21% |
| Androgen receptor binding | + | 0.6698 | 66.98% |
| Thyroid receptor binding | - | 0.5545 | 55.45% |
| Glucocorticoid receptor binding | - | 0.5928 | 59.28% |
| Aromatase binding | - | 0.6695 | 66.95% |
| PPAR gamma | - | 0.5427 | 54.27% |
| Honey bee toxicity | - | 0.8838 | 88.38% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.8494 | 84.94% |
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 | 99.10% | 91.11% |
| CHEMBL3194 | P02766 | Transthyretin | 91.66% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.75% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.28% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.93% | 89.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 84.86% | 86.92% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.81% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.20% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.77% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.98% | 94.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.82% | 96.95% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 81.09% | 83.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.19% | 91.49% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 80.09% | 95.64% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 14213991 |
| LOTUS | LTS0080319 |
| wikiData | Q105156284 |