quercetin 3-O-(2'',3''-digalloyl)-beta-D-galactopyranoside
| Internal ID | 5c07af73-c8ea-4b5b-9cc4-adda6458a899 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides |
| IUPAC Name | [(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxybenzoyl)oxyoxan-4-yl] 3,4,5-trihydroxybenzoate |
| SMILES (Canonical) | C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O)O)O |
| SMILES (Isomeric) | C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O)O)O |
| InChI | InChI=1S/C35H28O20/c36-10-23-27(47)30(53-33(49)12-4-18(41)25(45)19(42)5-12)32(54-34(50)13-6-20(43)26(46)21(44)7-13)35(52-23)55-31-28(48)24-17(40)8-14(37)9-22(24)51-29(31)11-1-2-15(38)16(39)3-11/h1-9,23,27,30,32,35-47H,10H2/t23-,27+,30+,32-,35+/m1/s1 |
| InChI Key | SDOROZFSWAADKQ-KSDGWNODSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C35H28O20 |
| Molecular Weight | 768.60 g/mol |
| Exact Mass | 768.11739328 g/mol |
| Topological Polar Surface Area (TPSA) | 340.00 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 1.42 |
| H-Bond Acceptor | 20 |
| H-Bond Donor | 12 |
| Rotatable Bonds | 8 |
| CHEBI:66287 |
| [(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxybenzoyl)oxyoxan-4-yl] 3,4,5-trihydroxybenzoate |
| 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl 2,3-bis-O-(3,4,5-trihydroxybenzoyl)-beta-D-galactopyranoside |
| ((2S,3R,4S,5S,6R)-2-(2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl)oxy-5-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxybenzoyl)oxyoxan-4-yl) 3,4,5-trihydroxybenzoate |
| RefChem:178093 |
| Quercetin 3-O-(2'',3''-digalloyl)-b-D-galactopyranoside |
| Quercetin 3-O-(2'',3''-digalloyl)-I2-D-galactopyranoside |
| AC1OCFXY |
| Q27134829 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5951 | 59.51% |
| Caco-2 | - | 0.8950 | 89.50% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.5792 | 57.92% |
| OATP2B1 inhibitior | - | 0.5568 | 55.68% |
| OATP1B1 inhibitior | + | 0.7567 | 75.67% |
| OATP1B3 inhibitior | + | 0.9228 | 92.28% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.7374 | 73.74% |
| P-glycoprotein inhibitior | + | 0.7371 | 73.71% |
| P-glycoprotein substrate | - | 0.5933 | 59.33% |
| CYP3A4 substrate | + | 0.6755 | 67.55% |
| CYP2C9 substrate | - | 0.6294 | 62.94% |
| CYP2D6 substrate | - | 0.8666 | 86.66% |
| CYP3A4 inhibition | - | 0.9166 | 91.66% |
| CYP2C9 inhibition | - | 0.9226 | 92.26% |
| CYP2C19 inhibition | - | 0.9176 | 91.76% |
| CYP2D6 inhibition | - | 0.9737 | 97.37% |
| CYP1A2 inhibition | - | 0.9294 | 92.94% |
| CYP2C8 inhibition | + | 0.9267 | 92.67% |
| CYP inhibitory promiscuity | - | 0.8847 | 88.47% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.7434 | 74.34% |
| Eye corrosion | - | 0.9918 | 99.18% |
| Eye irritation | - | 0.8784 | 87.84% |
| Skin irritation | - | 0.8189 | 81.89% |
| Skin corrosion | - | 0.9628 | 96.28% |
| Ames mutagenesis | + | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8258 | 82.58% |
| Micronuclear | + | 0.6833 | 68.33% |
| Hepatotoxicity | + | 0.5961 | 59.61% |
| skin sensitisation | - | 0.9000 | 90.00% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.9284 | 92.84% |
| Acute Oral Toxicity (c) | III | 0.3814 | 38.14% |
| Estrogen receptor binding | + | 0.7725 | 77.25% |
| Androgen receptor binding | + | 0.7956 | 79.56% |
| Thyroid receptor binding | + | 0.5143 | 51.43% |
| Glucocorticoid receptor binding | + | 0.5615 | 56.15% |
| Aromatase binding | - | 0.5605 | 56.05% |
| PPAR gamma | + | 0.6900 | 69.00% |
| Honey bee toxicity | - | 0.7550 | 75.50% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5750 | 57.50% |
| Fish aquatic toxicity | + | 0.8628 | 86.28% |
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 | 99.76% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.83% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 97.57% | 89.00% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 97.24% | 95.64% |
| CHEMBL3194 | P02766 | Transthyretin | 96.43% | 90.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.23% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.46% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.45% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.46% | 86.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.91% | 99.15% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 90.83% | 83.00% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 90.00% | 95.78% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.10% | 94.73% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 85.20% | 94.42% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 84.53% | 97.53% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.44% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.24% | 96.09% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 82.92% | 96.21% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.81% | 90.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.44% | 86.92% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 81.34% | 80.78% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.14% | 99.23% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.86% | 94.33% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 80.73% | 96.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 80.07% | 95.17% |
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