quercetin 3-O-(3',6"-O-di-p-coumaroyl)-glucoside
| Internal ID | 8c7dd680-7c42-49d6-822b-bedb749d3dd0 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid 3-O-p-coumaroyl glycosides |
| IUPAC Name | [(2R,3R,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,5-dihydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| SMILES (Canonical) | C1=CC(=CC=C1C=CC(=O)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)OC(=O)C=CC6=CC=C(C=C6)O)O)O |
| SMILES (Isomeric) | C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)OC(=O)/C=C/C6=CC=C(C=C6)O)O)O |
| InChI | InChI=1S/C39H32O16/c40-22-8-1-19(2-9-22)5-13-30(46)51-18-29-33(48)37(54-31(47)14-6-20-3-10-23(41)11-4-20)35(50)39(53-29)55-38-34(49)32-27(45)16-24(42)17-28(32)52-36(38)21-7-12-25(43)26(44)15-21/h1-17,29,33,35,37,39-45,48,50H,18H2/b13-5+,14-6+/t29-,33-,35-,37+,39+/m1/s1 |
| InChI Key | RMWPNUYFHAPTBJ-NRDVXICOSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C39H32O16 |
| Molecular Weight | 756.70 g/mol |
| Exact Mass | 756.16903493 g/mol |
| Topological Polar Surface Area (TPSA) | 259.00 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 3.40 |
| H-Bond Acceptor | 16 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7299 | 72.99% |
| Caco-2 | - | 0.8960 | 89.60% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.5959 | 59.59% |
| OATP2B1 inhibitior | - | 0.7001 | 70.01% |
| OATP1B1 inhibitior | + | 0.8676 | 86.76% |
| OATP1B3 inhibitior | + | 0.9135 | 91.35% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.7071 | 70.71% |
| P-glycoprotein inhibitior | + | 0.7405 | 74.05% |
| P-glycoprotein substrate | - | 0.5442 | 54.42% |
| CYP3A4 substrate | + | 0.6920 | 69.20% |
| CYP2C9 substrate | - | 0.8084 | 80.84% |
| CYP2D6 substrate | - | 0.8719 | 87.19% |
| CYP3A4 inhibition | - | 0.8725 | 87.25% |
| CYP2C9 inhibition | - | 0.8526 | 85.26% |
| CYP2C19 inhibition | - | 0.8400 | 84.00% |
| CYP2D6 inhibition | - | 0.9555 | 95.55% |
| CYP1A2 inhibition | - | 0.9324 | 93.24% |
| CYP2C8 inhibition | + | 0.9209 | 92.09% |
| CYP inhibitory promiscuity | - | 0.7771 | 77.71% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6977 | 69.77% |
| Eye corrosion | - | 0.9913 | 99.13% |
| Eye irritation | - | 0.8918 | 89.18% |
| Skin irritation | - | 0.7992 | 79.92% |
| Skin corrosion | - | 0.9549 | 95.49% |
| Ames mutagenesis | + | 0.5263 | 52.63% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6465 | 64.65% |
| Micronuclear | + | 0.7492 | 74.92% |
| Hepatotoxicity | - | 0.6250 | 62.50% |
| skin sensitisation | - | 0.8424 | 84.24% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.9467 | 94.67% |
| Acute Oral Toxicity (c) | III | 0.4301 | 43.01% |
| Estrogen receptor binding | + | 0.7612 | 76.12% |
| Androgen receptor binding | + | 0.8228 | 82.28% |
| Thyroid receptor binding | + | 0.5196 | 51.96% |
| Glucocorticoid receptor binding | + | 0.5803 | 58.03% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.6952 | 69.52% |
| Honey bee toxicity | - | 0.7029 | 70.29% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9665 | 96.65% |
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 | 99.72% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.78% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 98.65% | 89.00% |
| CHEMBL3194 | P02766 | Transthyretin | 96.66% | 90.71% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 96.42% | 95.64% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.22% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.95% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.69% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.60% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.25% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.94% | 99.15% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.49% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.58% | 96.09% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 87.43% | 80.78% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.13% | 97.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.52% | 96.00% |
| CHEMBL1900 | P15121 | Aldose reductase | 86.10% | 92.38% |
| CHEMBL4630 | O14757 | Serine/threonine-protein kinase Chk1 | 86.05% | 97.03% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 85.94% | 96.12% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 84.47% | 95.78% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.93% | 86.92% |
| CHEMBL5678 | P34947 | G protein-coupled receptor kinase 5 | 80.59% | 88.00% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.36% | 97.28% |
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compound!
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