GlyTouCan:G04334HZ
| Internal ID | 3830356d-f284-4fb4-99bd-9a44659ef051 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives > Gallic acid and derivatives > Galloyl esters |
| IUPAC Name | [2-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H26O15/c20-3-9-12(26)14(28)15(32-17(30)6-1-7(23)11(25)8(24)2-6)18(31-9)34-19(5-22)16(29)13(27)10(4-21)33-19/h1-2,9-10,12-16,18,20-29H,3-5H2 |
| InChI Key | LNFBBISCIPAUAE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H26O15 |
| Molecular Weight | 494.40 g/mol |
| Exact Mass | 494.12717012 g/mol |
| Topological Polar Surface Area (TPSA) | 256.00 Ų |
| XlogP | -2.50 |
| Atomic LogP (AlogP) | -4.41 |
| H-Bond Acceptor | 15 |
| H-Bond Donor | 10 |
| Rotatable Bonds | 7 |
| CHEBI:191625 |
| [2-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.8363 | 83.63% |
| Caco-2 | - | 0.9080 | 90.80% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.7769 | 77.69% |
| OATP2B1 inhibitior | - | 0.5762 | 57.62% |
| OATP1B1 inhibitior | - | 0.3588 | 35.88% |
| OATP1B3 inhibitior | + | 0.9452 | 94.52% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.7152 | 71.52% |
| P-glycoprotein inhibitior | - | 0.7453 | 74.53% |
| P-glycoprotein substrate | - | 0.8722 | 87.22% |
| CYP3A4 substrate | + | 0.5825 | 58.25% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8557 | 85.57% |
| CYP3A4 inhibition | - | 0.7837 | 78.37% |
| CYP2C9 inhibition | - | 0.8577 | 85.77% |
| CYP2C19 inhibition | - | 0.7943 | 79.43% |
| CYP2D6 inhibition | - | 0.9112 | 91.12% |
| CYP1A2 inhibition | - | 0.9052 | 90.52% |
| CYP2C8 inhibition | + | 0.4893 | 48.93% |
| CYP inhibitory promiscuity | - | 0.7191 | 71.91% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6489 | 64.89% |
| Eye corrosion | - | 0.9917 | 99.17% |
| Eye irritation | - | 0.9285 | 92.85% |
| Skin irritation | - | 0.8466 | 84.66% |
| Skin corrosion | - | 0.9659 | 96.59% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7170 | 71.70% |
| Micronuclear | - | 0.6567 | 65.67% |
| Hepatotoxicity | - | 0.7750 | 77.50% |
| skin sensitisation | - | 0.8459 | 84.59% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.8922 | 89.22% |
| Acute Oral Toxicity (c) | III | 0.5889 | 58.89% |
| Estrogen receptor binding | + | 0.7606 | 76.06% |
| Androgen receptor binding | + | 0.5739 | 57.39% |
| Thyroid receptor binding | + | 0.5781 | 57.81% |
| Glucocorticoid receptor binding | - | 0.4680 | 46.80% |
| Aromatase binding | + | 0.6837 | 68.37% |
| PPAR gamma | + | 0.6564 | 65.64% |
| Honey bee toxicity | - | 0.7703 | 77.03% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.6350 | 63.50% |
| Fish aquatic toxicity | + | 0.7486 | 74.86% |
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 | 99.47% | 91.11% |
| CHEMBL3194 | P02766 | Transthyretin | 92.52% | 90.71% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.51% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.67% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.14% | 94.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.77% | 91.49% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 87.14% | 95.64% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.38% | 94.73% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 85.82% | 83.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.35% | 86.33% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 85.15% | 86.92% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.97% | 89.00% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 83.92% | 97.53% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.68% | 92.50% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 83.24% | 96.21% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.17% | 90.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.10% | 96.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.59% | 98.95% |
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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| There are no matching plants. |
| PubChem | 14055563 |
| LOTUS | LTS0161868 |
| wikiData | Q105154301 |